Showing NP-Card for caspicaoside A (NP0039864)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:10:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039864 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | caspicaoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | caspicaoside A is found in Gleditsia caspica Desf. It was first documented in 2010 (Miyase, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039864 (caspicaoside A)
Mrv1652306212100103D
275288 0 0 0 0 999 V2000
7.8326 -1.0543 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8677 -2.1365 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3616 -3.5453 -0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4728 -4.5615 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9081 -3.7070 0.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4153 -5.1174 1.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6783 -5.0870 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -5.5506 3.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 -6.2121 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -5.3027 4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -4.3195 4.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 -6.3382 5.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -6.2809 6.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9066 -6.9057 6.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8464 -6.1193 6.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 -6.5233 6.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3065 -5.2782 6.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3658 -4.4658 5.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 -3.2368 5.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5491 -2.5171 4.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.2951 4.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -0.5868 5.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -0.9871 4.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1438 -1.1483 5.6384 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1651 0.1448 6.4576 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9369 1.2778 5.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3540 2.6344 6.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 1.2454 6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 1.1343 4.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5157 0.4800 3.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2220 0.6944 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 1.8114 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 2.1979 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7680 1.3242 -0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2591 1.6790 -2.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2783 1.6032 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 3.1528 -2.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2694 3.3762 -3.7738 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5405 2.5937 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1951 3.0831 -4.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 3.3506 -6.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3487 4.4700 -6.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 5.7508 -6.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1802 6.3472 -5.2483 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2047 5.8827 -4.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 6.5446 -3.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1637 6.3879 -2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 7.1297 -1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8378 7.1130 -0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3804 7.0523 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 5.9303 -0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0768 4.7228 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 5.9325 -2.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4479 6.6868 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 6.5213 -3.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8103 7.4431 -4.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6134 7.4138 -5.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0520 7.8227 -5.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8758 7.7566 -6.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 6.9036 -4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9281 7.3681 -3.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 6.8446 -2.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2759 5.8779 -1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 5.7372 -7.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7146 6.2666 -8.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 4.3291 -7.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7350 4.4112 -7.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 3.4720 -6.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4837 2.1799 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 1.0425 -4.6055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4199 0.2778 -5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.5353 -5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.7247 -3.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7666 -0.7560 -2.6843 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3750 -1.0408 -1.3096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7742 -0.1923 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3238 -0.7010 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -0.3476 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1697 -0.1211 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -1.7801 1.8082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9937 -1.9989 3.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4236 -2.0085 3.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 -3.5513 4.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3991 -2.3495 4.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -2.4711 2.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5182 -1.9118 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 -2.0157 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1734 -3.4439 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -1.4761 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6974 -0.0328 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 0.4919 -0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8824 0.2480 -1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 0.8842 -2.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9998 2.4103 -2.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0144 2.9815 -3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.8461 -1.2556 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9743 2.7619 -0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 2.0121 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5309 2.3613 -1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 2.2485 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9474 0.8812 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1018 0.7238 0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3553 1.2892 0.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4746 1.1922 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1272 2.7529 -0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2554 3.2265 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8468 2.8993 -1.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6023 4.2941 -1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -1.8819 1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8764 -3.2393 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 -1.7187 3.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1669 -2.2529 4.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -4.4192 5.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7264 -4.8615 4.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -5.6678 5.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4373 -6.3808 6.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -8.2587 6.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -9.1115 6.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1965 -9.4035 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -8.5614 7.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2808 -9.3421 8.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -7.1091 8.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0800 -6.5556 8.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 -3.7465 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 -3.9677 -2.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5386 -5.3465 -3.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -6.1243 -3.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4738 -5.7157 -4.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0961 -5.9365 -3.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -4.2438 -4.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5221 -3.7376 -5.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 -3.4348 -3.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1091 -2.0422 -3.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3980 -1.0647 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2379 -0.1060 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3259 -2.0007 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2993 -4.4805 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8936 -4.4092 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0969 -5.5897 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 -3.0045 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7265 -3.4377 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -5.4941 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2545 -5.8182 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -4.6121 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 -5.7958 4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -6.0703 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -7.2882 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -5.2384 7.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -6.8858 5.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -7.1849 7.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -7.0739 5.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -4.7184 7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -2.6981 5.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -1.4621 5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -1.9397 6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.0555 7.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 0.4540 6.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 3.4681 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 2.7343 5.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 2.7506 7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 1.3951 7.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 0.2857 5.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 2.0339 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 2.1169 3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 0.5275 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 1.0501 4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 2.5202 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.2465 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 2.1552 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 1.6156 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 0.5964 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 2.2169 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 1.9762 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 3.8254 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 3.5036 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 4.4494 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.1065 -3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 2.8405 -5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 2.4938 -6.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 6.4079 -7.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 7.4374 -5.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 6.1057 -4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 7.6116 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 6.7215 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 8.1640 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 8.0498 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 6.1042 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 5.9915 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 3.9967 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 4.9042 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 5.4923 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 6.4151 -5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 8.0996 -6.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 8.8591 -4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7633 6.8800 -6.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 5.8955 -4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3796 7.6527 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7361 7.8079 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1443 6.2729 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 6.4117 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 5.8320 -9.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 3.8356 -8.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 4.9645 -8.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 3.8840 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 2.3818 -6.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -0.8046 -5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.5775 -4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 0.4393 -6.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 1.0275 -5.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 0.7369 -6.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 -0.5438 -5.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.9109 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -1.4042 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -1.0531 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -2.1103 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -0.8538 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.7950 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -0.3159 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 -0.4338 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -0.9449 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -0.0590 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.8074 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.0604 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.4996 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -3.0215 3.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -2.6623 3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 -4.0997 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -3.5286 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -1.3909 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 -4.1545 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 -3.4948 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -3.7885 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 -1.8638 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 -0.0273 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 0.5583 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 0.5301 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 2.7778 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 2.8517 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.8994 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 1.8081 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 2.2887 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 2.8029 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9217 1.1934 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2353 -0.3459 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5929 0.7089 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1889 1.7006 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0861 3.3799 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9851 4.1022 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 2.4333 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 4.3504 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -1.2680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2428 -3.4418 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -0.6542 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -1.8596 5.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -3.8342 6.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -4.0811 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -6.3312 4.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 -6.4679 6.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -10.0681 7.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -8.5134 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -9.7856 4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -10.1514 5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0009 -8.6566 7.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -9.3871 9.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -7.0768 8.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -7.2258 9.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -3.3992 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -6.0419 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 -7.1771 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -6.3417 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -5.3367 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -4.1471 -5.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -2.7648 -5.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -3.4975 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 -1.5758 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
125132 1 0 0 0 0
132130 1 0 0 0 0
30 29 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
31 78 1 0 0 0 0
31 30 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 23 1 0 0 0 0
34 76 1 0 0 0 0
34 33 1 0 0 0 0
76 78 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
35 73 1 0 0 0 0
35 34 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
38 39 1 0 0 0 0
38 37 1 0 0 0 0
39 70 1 0 0 0 0
70 73 1 0 0 0 0
35 37 1 0 0 0 0
70 71 1 6 0 0 0
73212 1 6 0 0 0
34170 1 6 0 0 0
78 79 1 6 0 0 0
81 82 1 0 0 0 0
26 27 1 6 0 0 0
70 72 1 0 0 0 0
39 40 1 0 0 0 0
35 36 1 1 0 0 0
76 77 1 1 0 0 0
30166 1 1 0 0 0
23 21 1 1 0 0 0
26 28 1 0 0 0 0
30 23 1 0 0 0 0
21 20 1 0 0 0 0
130128 1 0 0 0 0
128127 1 0 0 0 0
127126 1 0 0 0 0
126125 1 0 0 0 0
100107 1 0 0 0 0
107105 1 0 0 0 0
41 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
55 62 1 0 0 0 0
62 60 1 0 0 0 0
60 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 43 1 0 0 0 0
21 22 2 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
44 45 1 0 0 0 0
105103 1 0 0 0 0
103102 1 0 0 0 0
102101 1 0 0 0 0
19 83 1 0 0 0 0
83113 1 0 0 0 0
113115 1 0 0 0 0
115 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
115116 1 0 0 0 0
113114 1 0 0 0 0
83 84 1 0 0 0 0
16 15 1 0 0 0 0
101100 1 0 0 0 0
103104 1 0 0 0 0
105106 1 0 0 0 0
107108 1 0 0 0 0
91 90 1 0 0 0 0
128129 1 0 0 0 0
91 98 1 0 0 0 0
89109 1 0 0 0 0
109111 1 0 0 0 0
111 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 89 1 0 0 0 0
85 84 1 0 0 0 0
109110 1 0 0 0 0
98 96 1 0 0 0 0
96 94 1 0 0 0 0
94 93 1 0 0 0 0
93 92 1 0 0 0 0
92 91 1 0 0 0 0
94 95 1 0 0 0 0
96 97 1 0 0 0 0
98 99 1 0 0 0 0
46 53 1 0 0 0 0
53 51 1 0 0 0 0
120122 1 0 0 0 0
122 13 1 0 0 0 0
13 14 1 0 0 0 0
14117 1 0 0 0 0
117118 1 0 0 0 0
118120 1 0 0 0 0
14 15 1 0 0 0 0
122123 1 0 0 0 0
1 2 2 3 0 0 0
51 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
49 50 1 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
51 52 1 0 0 0 0
7 8 2 0 0 0 0
53 54 1 0 0 0 0
8 9 1 0 0 0 0
130131 1 0 0 0 0
8 10 1 0 0 0 0
10 12 1 0 0 0 0
132133 1 0 0 0 0
10 11 2 0 0 0 0
3 4 1 0 0 0 0
3124 1 6 0 0 0
125124 1 0 0 0 0
100 99 1 0 0 0 0
46 45 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
55 54 1 0 0 0 0
17 16 1 0 0 0 0
19 20 1 0 0 0 0
87 88 1 0 0 0 0
89 90 1 0 0 0 0
111112 1 0 0 0 0
120121 1 0 0 0 0
118119 1 0 0 0 0
13 12 1 0 0 0 0
125267 1 6 0 0 0
128270 1 6 0 0 0
129271 1 0 0 0 0
130272 1 6 0 0 0
131273 1 0 0 0 0
132274 1 1 0 0 0
133275 1 0 0 0 0
127268 1 0 0 0 0
127269 1 0 0 0 0
91234 1 6 0 0 0
94237 1 6 0 0 0
95238 1 0 0 0 0
96239 1 6 0 0 0
97240 1 0 0 0 0
98241 1 1 0 0 0
93235 1 0 0 0 0
93236 1 0 0 0 0
100242 1 1 0 0 0
103245 1 6 0 0 0
104246 1 0 0 0 0
105247 1 1 0 0 0
106248 1 0 0 0 0
107249 1 6 0 0 0
108250 1 0 0 0 0
102243 1 0 0 0 0
102244 1 0 0 0 0
46183 1 6 0 0 0
49186 1 1 0 0 0
50187 1 0 0 0 0
51188 1 1 0 0 0
52189 1 0 0 0 0
53190 1 6 0 0 0
48184 1 0 0 0 0
48185 1 0 0 0 0
41179 1 6 0 0 0
64200 1 1 0 0 0
65201 1 0 0 0 0
66202 1 6 0 0 0
67203 1 0 0 0 0
68204 1 1 0 0 0
69205 1 0 0 0 0
44181 1 0 0 0 0
44182 1 0 0 0 0
43180 1 6 0 0 0
24154 1 0 0 0 0
24155 1 0 0 0 0
25156 1 0 0 0 0
25157 1 0 0 0 0
29164 1 0 0 0 0
29165 1 0 0 0 0
80223 1 0 0 0 0
80224 1 0 0 0 0
81225 1 1 0 0 0
32167 1 0 0 0 0
33168 1 0 0 0 0
33169 1 0 0 0 0
74213 1 0 0 0 0
74214 1 0 0 0 0
75215 1 0 0 0 0
75216 1 0 0 0 0
38176 1 0 0 0 0
38177 1 0 0 0 0
39178 1 6 0 0 0
37174 1 0 0 0 0
37175 1 0 0 0 0
71206 1 0 0 0 0
71207 1 0 0 0 0
71208 1 0 0 0 0
79220 1 0 0 0 0
79221 1 0 0 0 0
79222 1 0 0 0 0
82226 1 0 0 0 0
27158 1 0 0 0 0
27159 1 0 0 0 0
27160 1 0 0 0 0
72209 1 0 0 0 0
72210 1 0 0 0 0
72211 1 0 0 0 0
36171 1 0 0 0 0
36172 1 0 0 0 0
36173 1 0 0 0 0
77217 1 0 0 0 0
77218 1 0 0 0 0
77219 1 0 0 0 0
28161 1 0 0 0 0
28162 1 0 0 0 0
28163 1 0 0 0 0
55191 1 6 0 0 0
58194 1 1 0 0 0
59195 1 0 0 0 0
60196 1 6 0 0 0
61197 1 0 0 0 0
62198 1 1 0 0 0
63199 1 0 0 0 0
57192 1 0 0 0 0
57193 1 0 0 0 0
19153 1 1 0 0 0
115257 1 6 0 0 0
116258 1 0 0 0 0
113255 1 1 0 0 0
114256 1 0 0 0 0
83227 1 6 0 0 0
16150 1 0 0 0 0
16151 1 0 0 0 0
17152 1 1 0 0 0
112254 1 0 0 0 0
89233 1 6 0 0 0
85228 1 6 0 0 0
88230 1 0 0 0 0
88231 1 0 0 0 0
88232 1 0 0 0 0
87229 1 6 0 0 0
111253 1 1 0 0 0
109251 1 1 0 0 0
110252 1 0 0 0 0
121264 1 0 0 0 0
120263 1 6 0 0 0
14149 1 6 0 0 0
119260 1 0 0 0 0
119261 1 0 0 0 0
119262 1 0 0 0 0
118259 1 1 0 0 0
13148 1 1 0 0 0
122265 1 1 0 0 0
123266 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
2136 1 0 0 0 0
5140 1 0 0 0 0
5141 1 0 0 0 0
6142 1 0 0 0 0
6143 1 0 0 0 0
7144 1 0 0 0 0
9145 1 0 0 0 0
9146 1 0 0 0 0
9147 1 0 0 0 0
4137 1 0 0 0 0
4138 1 0 0 0 0
4139 1 0 0 0 0
M END
3D MOL for NP0039864 (caspicaoside A)
RDKit 3D
275288 0 0 0 0 0 0 0 0999 V2000
7.8326 -1.0543 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8677 -2.1365 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3616 -3.5453 -0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4728 -4.5615 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9081 -3.7070 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4153 -5.1174 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6783 -5.0870 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -5.5506 3.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 -6.2121 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -5.3027 4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -4.3195 4.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 -6.3382 5.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -6.2809 6.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9066 -6.9057 6.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8464 -6.1193 6.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 -6.5233 6.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -5.2782 6.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3658 -4.4658 5.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 -3.2368 5.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5491 -2.5171 4.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.2951 4.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -0.5868 5.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -0.9871 4.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1438 -1.1483 5.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 0.1448 6.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 1.2778 5.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3540 2.6344 6.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 1.2454 6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 1.1343 4.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 0.4800 3.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2220 0.6944 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 1.8114 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 2.1979 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 1.3242 -0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2591 1.6790 -2.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2783 1.6032 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 3.1528 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 3.3762 -3.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 2.5937 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1951 3.0831 -4.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 3.3506 -6.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3487 4.4700 -6.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 5.7508 -6.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1802 6.3472 -5.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 5.8827 -4.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 6.5446 -3.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1637 6.3879 -2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 7.1297 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 7.1130 -0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3804 7.0523 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 5.9303 -0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0768 4.7228 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 5.9325 -2.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4479 6.6868 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 6.5213 -3.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8103 7.4431 -4.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6134 7.4138 -5.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 7.8227 -5.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8758 7.7566 -6.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 6.9036 -4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9281 7.3681 -3.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 6.8446 -2.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2759 5.8779 -1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 5.7372 -7.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7146 6.2666 -8.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 4.3291 -7.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7350 4.4112 -7.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 3.4720 -6.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4837 2.1799 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 1.0425 -4.6055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4199 0.2778 -5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.5353 -5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.7247 -3.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7666 -0.7560 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -1.0408 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 -0.1923 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3238 -0.7010 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -0.3476 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1697 -0.1211 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -1.7801 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 -1.9989 3.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4236 -2.0085 3.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 -3.5513 4.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3991 -2.3495 4.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -2.4711 2.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5182 -1.9118 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 -2.0157 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1734 -3.4439 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -1.4761 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6974 -0.0328 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 0.4919 -0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8824 0.2480 -1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 0.8842 -2.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 2.4103 -2.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0144 2.9815 -3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.8461 -1.2556 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9743 2.7619 -0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 2.0121 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5309 2.3613 -1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 2.2485 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9474 0.8812 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1018 0.7238 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3553 1.2892 0.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4746 1.1922 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1272 2.7529 -0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2554 3.2265 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8468 2.8993 -1.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6023 4.2941 -1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -1.8819 1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8764 -3.2393 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 -1.7187 3.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1669 -2.2529 4.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -4.4192 5.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7264 -4.8615 4.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -5.6678 5.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4373 -6.3808 6.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -8.2587 6.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -9.1115 6.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1965 -9.4035 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -8.5614 7.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2808 -9.3421 8.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -7.1091 8.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0800 -6.5556 8.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 -3.7465 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 -3.9677 -2.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5386 -5.3465 -3.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -6.1243 -3.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -5.7157 -4.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0961 -5.9365 -3.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -4.2438 -4.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5221 -3.7376 -5.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 -3.4348 -3.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1091 -2.0422 -3.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3980 -1.0647 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2379 -0.1060 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3259 -2.0007 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2993 -4.4805 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8936 -4.4092 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0969 -5.5897 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 -3.0045 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7265 -3.4377 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -5.4941 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2545 -5.8182 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -4.6121 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 -5.7958 4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -6.0703 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -7.2882 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -5.2384 7.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -6.8858 5.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -7.1849 7.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -7.0739 5.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -4.7184 7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -2.6981 5.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -1.4621 5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -1.9397 6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.0555 7.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 0.4540 6.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 3.4681 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 2.7343 5.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 2.7506 7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 1.3951 7.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 0.2857 5.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 2.0339 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 2.1169 3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 0.5275 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 1.0501 4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 2.5202 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.2465 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 2.1552 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 1.6156 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 0.5964 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 2.2169 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 1.9762 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 3.8254 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 3.5036 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 4.4494 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.1065 -3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 2.8405 -5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 2.4938 -6.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 6.4079 -7.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 7.4374 -5.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 6.1057 -4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 7.6116 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 6.7215 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 8.1640 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 8.0498 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 6.1042 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 5.9915 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 3.9967 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 4.9042 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 5.4923 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 6.4151 -5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 8.0996 -6.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 8.8591 -4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7633 6.8800 -6.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 5.8955 -4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3796 7.6527 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7361 7.8079 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1443 6.2729 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 6.4117 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 5.8320 -9.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 3.8356 -8.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 4.9645 -8.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 3.8840 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 2.3818 -6.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -0.8046 -5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.5775 -4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 0.4393 -6.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 1.0275 -5.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 0.7369 -6.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 -0.5438 -5.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.9109 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -1.4042 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -1.0531 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -2.1103 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -0.8538 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.7950 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -0.3159 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 -0.4338 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -0.9449 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -0.0590 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.8074 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.0604 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.4996 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -3.0215 3.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -2.6623 3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 -4.0997 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -3.5286 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -1.3909 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 -4.1545 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 -3.4948 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -3.7885 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 -1.8638 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 -0.0273 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 0.5583 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 0.5301 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 2.7778 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 2.8517 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.8994 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 1.8081 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 2.2887 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 2.8029 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9217 1.1934 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2353 -0.3459 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5929 0.7089 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1889 1.7006 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0861 3.3799 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9851 4.1022 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 2.4333 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 4.3504 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -1.2680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2428 -3.4418 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -0.6542 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -1.8596 5.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -3.8342 6.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -4.0811 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -6.3312 4.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 -6.4679 6.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -10.0681 7.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -8.5134 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -9.7856 4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -10.1514 5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0009 -8.6566 7.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -9.3871 9.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -7.0768 8.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -7.2258 9.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -3.3992 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -6.0419 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 -7.1771 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -6.3417 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -5.3367 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -4.1471 -5.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -2.7648 -5.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -3.4975 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 -1.5758 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
125132 1 0
132130 1 0
30 29 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 29 1 0
31 78 1 0
31 30 1 0
78 80 1 0
80 81 1 0
81 23 1 0
34 76 1 0
34 33 1 0
76 78 1 0
31 32 2 0
32 33 1 0
35 73 1 0
35 34 1 0
73 74 1 0
74 75 1 0
75 76 1 0
38 39 1 0
38 37 1 0
39 70 1 0
70 73 1 0
35 37 1 0
70 71 1 6
73212 1 6
34170 1 6
78 79 1 6
81 82 1 0
26 27 1 6
70 72 1 0
39 40 1 0
35 36 1 1
76 77 1 1
30166 1 1
23 21 1 1
26 28 1 0
30 23 1 0
21 20 1 0
130128 1 0
128127 1 0
127126 1 0
126125 1 0
100107 1 0
107105 1 0
41 68 1 0
68 66 1 0
66 64 1 0
55 62 1 0
62 60 1 0
60 58 1 0
58 57 1 0
57 56 1 0
56 55 1 0
58 59 1 0
60 61 1 0
62 63 1 0
64 43 1 0
21 22 2 0
43 42 1 0
42 41 1 0
64 65 1 0
66 67 1 0
68 69 1 0
44 45 1 0
105103 1 0
103102 1 0
102101 1 0
19 83 1 0
83113 1 0
113115 1 0
115 17 1 0
17 18 1 0
18 19 1 0
115116 1 0
113114 1 0
83 84 1 0
16 15 1 0
101100 1 0
103104 1 0
105106 1 0
107108 1 0
91 90 1 0
128129 1 0
91 98 1 0
89109 1 0
109111 1 0
111 85 1 0
85 86 1 0
86 87 1 0
87 89 1 0
85 84 1 0
109110 1 0
98 96 1 0
96 94 1 0
94 93 1 0
93 92 1 0
92 91 1 0
94 95 1 0
96 97 1 0
98 99 1 0
46 53 1 0
53 51 1 0
120122 1 0
122 13 1 0
13 14 1 0
14117 1 0
117118 1 0
118120 1 0
14 15 1 0
122123 1 0
1 2 2 3
51 49 1 0
49 48 1 0
48 47 1 0
47 46 1 0
49 50 1 0
2 3 1 0
3 5 1 0
5 6 1 0
6 7 1 0
51 52 1 0
7 8 2 0
53 54 1 0
8 9 1 0
130131 1 0
8 10 1 0
10 12 1 0
132133 1 0
10 11 2 0
3 4 1 0
3124 1 6
125124 1 0
100 99 1 0
46 45 1 0
43 44 1 0
41 40 1 0
55 54 1 0
17 16 1 0
19 20 1 0
87 88 1 0
89 90 1 0
111112 1 0
120121 1 0
118119 1 0
13 12 1 0
125267 1 6
128270 1 6
129271 1 0
130272 1 6
131273 1 0
132274 1 1
133275 1 0
127268 1 0
127269 1 0
91234 1 6
94237 1 6
95238 1 0
96239 1 6
97240 1 0
98241 1 1
93235 1 0
93236 1 0
100242 1 1
103245 1 6
104246 1 0
105247 1 1
106248 1 0
107249 1 6
108250 1 0
102243 1 0
102244 1 0
46183 1 6
49186 1 1
50187 1 0
51188 1 1
52189 1 0
53190 1 6
48184 1 0
48185 1 0
41179 1 6
64200 1 1
65201 1 0
66202 1 6
67203 1 0
68204 1 1
69205 1 0
44181 1 0
44182 1 0
43180 1 6
24154 1 0
24155 1 0
25156 1 0
25157 1 0
29164 1 0
29165 1 0
80223 1 0
80224 1 0
81225 1 1
32167 1 0
33168 1 0
33169 1 0
74213 1 0
74214 1 0
75215 1 0
75216 1 0
38176 1 0
38177 1 0
39178 1 6
37174 1 0
37175 1 0
71206 1 0
71207 1 0
71208 1 0
79220 1 0
79221 1 0
79222 1 0
82226 1 0
27158 1 0
27159 1 0
27160 1 0
72209 1 0
72210 1 0
72211 1 0
36171 1 0
36172 1 0
36173 1 0
77217 1 0
77218 1 0
77219 1 0
28161 1 0
28162 1 0
28163 1 0
55191 1 6
58194 1 1
59195 1 0
60196 1 6
61197 1 0
62198 1 1
63199 1 0
57192 1 0
57193 1 0
19153 1 1
115257 1 6
116258 1 0
113255 1 1
114256 1 0
83227 1 6
16150 1 0
16151 1 0
17152 1 1
112254 1 0
89233 1 6
85228 1 6
88230 1 0
88231 1 0
88232 1 0
87229 1 6
111253 1 1
109251 1 1
110252 1 0
121264 1 0
120263 1 6
14149 1 6
119260 1 0
119261 1 0
119262 1 0
118259 1 1
13148 1 1
122265 1 1
123266 1 0
1134 1 0
1135 1 0
2136 1 0
5140 1 0
5141 1 0
6142 1 0
6143 1 0
7144 1 0
9145 1 0
9146 1 0
9147 1 0
4137 1 0
4138 1 0
4139 1 0
M END
3D SDF for NP0039864 (caspicaoside A)
Mrv1652306212100103D
275288 0 0 0 0 999 V2000
7.8326 -1.0543 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8677 -2.1365 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3616 -3.5453 -0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4728 -4.5615 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9081 -3.7070 0.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4153 -5.1174 1.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6783 -5.0870 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -5.5506 3.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 -6.2121 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -5.3027 4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -4.3195 4.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 -6.3382 5.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -6.2809 6.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9066 -6.9057 6.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8464 -6.1193 6.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 -6.5233 6.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3065 -5.2782 6.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3658 -4.4658 5.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 -3.2368 5.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5491 -2.5171 4.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.2951 4.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -0.5868 5.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -0.9871 4.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1438 -1.1483 5.6384 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1651 0.1448 6.4576 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9369 1.2778 5.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3540 2.6344 6.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 1.2454 6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 1.1343 4.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5157 0.4800 3.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2220 0.6944 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 1.8114 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 2.1979 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7680 1.3242 -0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2591 1.6790 -2.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2783 1.6032 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 3.1528 -2.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2694 3.3762 -3.7738 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5405 2.5937 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1951 3.0831 -4.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 3.3506 -6.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3487 4.4700 -6.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 5.7508 -6.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1802 6.3472 -5.2483 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2047 5.8827 -4.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 6.5446 -3.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1637 6.3879 -2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 7.1297 -1.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8378 7.1130 -0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3804 7.0523 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 5.9303 -0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0768 4.7228 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 5.9325 -2.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4479 6.6868 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 6.5213 -3.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8103 7.4431 -4.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6134 7.4138 -5.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0520 7.8227 -5.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8758 7.7566 -6.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 6.9036 -4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9281 7.3681 -3.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 6.8446 -2.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2759 5.8779 -1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 5.7372 -7.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7146 6.2666 -8.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 4.3291 -7.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7350 4.4112 -7.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 3.4720 -6.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4837 2.1799 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 1.0425 -4.6055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4199 0.2778 -5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.5353 -5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.7247 -3.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7666 -0.7560 -2.6843 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3750 -1.0408 -1.3096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7742 -0.1923 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3238 -0.7010 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -0.3476 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1697 -0.1211 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -1.7801 1.8082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9937 -1.9989 3.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4236 -2.0085 3.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 -3.5513 4.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3991 -2.3495 4.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -2.4711 2.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5182 -1.9118 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 -2.0157 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1734 -3.4439 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -1.4761 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6974 -0.0328 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 0.4919 -0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8824 0.2480 -1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 0.8842 -2.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9998 2.4103 -2.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0144 2.9815 -3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.8461 -1.2556 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9743 2.7619 -0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 2.0121 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5309 2.3613 -1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 2.2485 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9474 0.8812 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1018 0.7238 0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3553 1.2892 0.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4746 1.1922 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1272 2.7529 -0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2554 3.2265 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8468 2.8993 -1.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6023 4.2941 -1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -1.8819 1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8764 -3.2393 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 -1.7187 3.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1669 -2.2529 4.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -4.4192 5.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7264 -4.8615 4.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -5.6678 5.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4373 -6.3808 6.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -8.2587 6.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -9.1115 6.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1965 -9.4035 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -8.5614 7.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2808 -9.3421 8.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -7.1091 8.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0800 -6.5556 8.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 -3.7465 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 -3.9677 -2.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5386 -5.3465 -3.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -6.1243 -3.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4738 -5.7157 -4.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0961 -5.9365 -3.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -4.2438 -4.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5221 -3.7376 -5.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 -3.4348 -3.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1091 -2.0422 -3.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3980 -1.0647 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2379 -0.1060 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3259 -2.0007 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2993 -4.4805 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8936 -4.4092 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0969 -5.5897 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 -3.0045 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7265 -3.4377 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -5.4941 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2545 -5.8182 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -4.6121 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 -5.7958 4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -6.0703 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -7.2882 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -5.2384 7.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -6.8858 5.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -7.1849 7.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -7.0739 5.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -4.7184 7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -2.6981 5.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -1.4621 5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -1.9397 6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.0555 7.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 0.4540 6.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 3.4681 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 2.7343 5.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 2.7506 7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 1.3951 7.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 0.2857 5.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 2.0339 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 2.1169 3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 0.5275 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 1.0501 4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 2.5202 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.2465 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 2.1552 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 1.6156 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 0.5964 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 2.2169 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 1.9762 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 3.8254 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 3.5036 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 4.4494 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.1065 -3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 2.8405 -5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 2.4938 -6.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 6.4079 -7.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 7.4374 -5.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 6.1057 -4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 7.6116 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 6.7215 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 8.1640 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 8.0498 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 6.1042 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 5.9915 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 3.9967 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 4.9042 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 5.4923 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 6.4151 -5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 8.0996 -6.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 8.8591 -4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7633 6.8800 -6.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 5.8955 -4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3796 7.6527 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7361 7.8079 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1443 6.2729 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 6.4117 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 5.8320 -9.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 3.8356 -8.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 4.9645 -8.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 3.8840 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 2.3818 -6.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -0.8046 -5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.5775 -4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 0.4393 -6.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 1.0275 -5.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 0.7369 -6.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 -0.5438 -5.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.9109 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -1.4042 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -1.0531 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -2.1103 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -0.8538 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.7950 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -0.3159 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 -0.4338 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -0.9449 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -0.0590 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.8074 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.0604 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.4996 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -3.0215 3.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -2.6623 3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 -4.0997 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -3.5286 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -1.3909 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 -4.1545 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 -3.4948 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -3.7885 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 -1.8638 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 -0.0273 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 0.5583 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 0.5301 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 2.7778 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 2.8517 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.8994 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 1.8081 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 2.2887 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 2.8029 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9217 1.1934 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2353 -0.3459 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5929 0.7089 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1889 1.7006 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0861 3.3799 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9851 4.1022 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 2.4333 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 4.3504 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -1.2680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2428 -3.4418 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -0.6542 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -1.8596 5.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -3.8342 6.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -4.0811 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -6.3312 4.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 -6.4679 6.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -10.0681 7.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -8.5134 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -9.7856 4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -10.1514 5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0009 -8.6566 7.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -9.3871 9.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -7.0768 8.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -7.2258 9.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -3.3992 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -6.0419 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 -7.1771 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -6.3417 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -5.3367 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -4.1471 -5.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -2.7648 -5.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -3.4975 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 -1.5758 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
125132 1 0 0 0 0
132130 1 0 0 0 0
30 29 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
31 78 1 0 0 0 0
31 30 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 23 1 0 0 0 0
34 76 1 0 0 0 0
34 33 1 0 0 0 0
76 78 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
35 73 1 0 0 0 0
35 34 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
38 39 1 0 0 0 0
38 37 1 0 0 0 0
39 70 1 0 0 0 0
70 73 1 0 0 0 0
35 37 1 0 0 0 0
70 71 1 6 0 0 0
73212 1 6 0 0 0
34170 1 6 0 0 0
78 79 1 6 0 0 0
81 82 1 0 0 0 0
26 27 1 6 0 0 0
70 72 1 0 0 0 0
39 40 1 0 0 0 0
35 36 1 1 0 0 0
76 77 1 1 0 0 0
30166 1 1 0 0 0
23 21 1 1 0 0 0
26 28 1 0 0 0 0
30 23 1 0 0 0 0
21 20 1 0 0 0 0
130128 1 0 0 0 0
128127 1 0 0 0 0
127126 1 0 0 0 0
126125 1 0 0 0 0
100107 1 0 0 0 0
107105 1 0 0 0 0
41 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
55 62 1 0 0 0 0
62 60 1 0 0 0 0
60 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 43 1 0 0 0 0
21 22 2 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
44 45 1 0 0 0 0
105103 1 0 0 0 0
103102 1 0 0 0 0
102101 1 0 0 0 0
19 83 1 0 0 0 0
83113 1 0 0 0 0
113115 1 0 0 0 0
115 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
115116 1 0 0 0 0
113114 1 0 0 0 0
83 84 1 0 0 0 0
16 15 1 0 0 0 0
101100 1 0 0 0 0
103104 1 0 0 0 0
105106 1 0 0 0 0
107108 1 0 0 0 0
91 90 1 0 0 0 0
128129 1 0 0 0 0
91 98 1 0 0 0 0
89109 1 0 0 0 0
109111 1 0 0 0 0
111 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 89 1 0 0 0 0
85 84 1 0 0 0 0
109110 1 0 0 0 0
98 96 1 0 0 0 0
96 94 1 0 0 0 0
94 93 1 0 0 0 0
93 92 1 0 0 0 0
92 91 1 0 0 0 0
94 95 1 0 0 0 0
96 97 1 0 0 0 0
98 99 1 0 0 0 0
46 53 1 0 0 0 0
53 51 1 0 0 0 0
120122 1 0 0 0 0
122 13 1 0 0 0 0
13 14 1 0 0 0 0
14117 1 0 0 0 0
117118 1 0 0 0 0
118120 1 0 0 0 0
14 15 1 0 0 0 0
122123 1 0 0 0 0
1 2 2 3 0 0 0
51 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
49 50 1 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
51 52 1 0 0 0 0
7 8 2 0 0 0 0
53 54 1 0 0 0 0
8 9 1 0 0 0 0
130131 1 0 0 0 0
8 10 1 0 0 0 0
10 12 1 0 0 0 0
132133 1 0 0 0 0
10 11 2 0 0 0 0
3 4 1 0 0 0 0
3124 1 6 0 0 0
125124 1 0 0 0 0
100 99 1 0 0 0 0
46 45 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
55 54 1 0 0 0 0
17 16 1 0 0 0 0
19 20 1 0 0 0 0
87 88 1 0 0 0 0
89 90 1 0 0 0 0
111112 1 0 0 0 0
120121 1 0 0 0 0
118119 1 0 0 0 0
13 12 1 0 0 0 0
125267 1 6 0 0 0
128270 1 6 0 0 0
129271 1 0 0 0 0
130272 1 6 0 0 0
131273 1 0 0 0 0
132274 1 1 0 0 0
133275 1 0 0 0 0
127268 1 0 0 0 0
127269 1 0 0 0 0
91234 1 6 0 0 0
94237 1 6 0 0 0
95238 1 0 0 0 0
96239 1 6 0 0 0
97240 1 0 0 0 0
98241 1 1 0 0 0
93235 1 0 0 0 0
93236 1 0 0 0 0
100242 1 1 0 0 0
103245 1 6 0 0 0
104246 1 0 0 0 0
105247 1 1 0 0 0
106248 1 0 0 0 0
107249 1 6 0 0 0
108250 1 0 0 0 0
102243 1 0 0 0 0
102244 1 0 0 0 0
46183 1 6 0 0 0
49186 1 1 0 0 0
50187 1 0 0 0 0
51188 1 1 0 0 0
52189 1 0 0 0 0
53190 1 6 0 0 0
48184 1 0 0 0 0
48185 1 0 0 0 0
41179 1 6 0 0 0
64200 1 1 0 0 0
65201 1 0 0 0 0
66202 1 6 0 0 0
67203 1 0 0 0 0
68204 1 1 0 0 0
69205 1 0 0 0 0
44181 1 0 0 0 0
44182 1 0 0 0 0
43180 1 6 0 0 0
24154 1 0 0 0 0
24155 1 0 0 0 0
25156 1 0 0 0 0
25157 1 0 0 0 0
29164 1 0 0 0 0
29165 1 0 0 0 0
80223 1 0 0 0 0
80224 1 0 0 0 0
81225 1 1 0 0 0
32167 1 0 0 0 0
33168 1 0 0 0 0
33169 1 0 0 0 0
74213 1 0 0 0 0
74214 1 0 0 0 0
75215 1 0 0 0 0
75216 1 0 0 0 0
38176 1 0 0 0 0
38177 1 0 0 0 0
39178 1 6 0 0 0
37174 1 0 0 0 0
37175 1 0 0 0 0
71206 1 0 0 0 0
71207 1 0 0 0 0
71208 1 0 0 0 0
79220 1 0 0 0 0
79221 1 0 0 0 0
79222 1 0 0 0 0
82226 1 0 0 0 0
27158 1 0 0 0 0
27159 1 0 0 0 0
27160 1 0 0 0 0
72209 1 0 0 0 0
72210 1 0 0 0 0
72211 1 0 0 0 0
36171 1 0 0 0 0
36172 1 0 0 0 0
36173 1 0 0 0 0
77217 1 0 0 0 0
77218 1 0 0 0 0
77219 1 0 0 0 0
28161 1 0 0 0 0
28162 1 0 0 0 0
28163 1 0 0 0 0
55191 1 6 0 0 0
58194 1 1 0 0 0
59195 1 0 0 0 0
60196 1 6 0 0 0
61197 1 0 0 0 0
62198 1 1 0 0 0
63199 1 0 0 0 0
57192 1 0 0 0 0
57193 1 0 0 0 0
19153 1 1 0 0 0
115257 1 6 0 0 0
116258 1 0 0 0 0
113255 1 1 0 0 0
114256 1 0 0 0 0
83227 1 6 0 0 0
16150 1 0 0 0 0
16151 1 0 0 0 0
17152 1 1 0 0 0
112254 1 0 0 0 0
89233 1 6 0 0 0
85228 1 6 0 0 0
88230 1 0 0 0 0
88231 1 0 0 0 0
88232 1 0 0 0 0
87229 1 6 0 0 0
111253 1 1 0 0 0
109251 1 1 0 0 0
110252 1 0 0 0 0
121264 1 0 0 0 0
120263 1 6 0 0 0
14149 1 6 0 0 0
119260 1 0 0 0 0
119261 1 0 0 0 0
119262 1 0 0 0 0
118259 1 1 0 0 0
13148 1 1 0 0 0
122265 1 1 0 0 0
123266 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
2136 1 0 0 0 0
5140 1 0 0 0 0
5141 1 0 0 0 0
6142 1 0 0 0 0
6143 1 0 0 0 0
7144 1 0 0 0 0
9145 1 0 0 0 0
9146 1 0 0 0 0
9147 1 0 0 0 0
4137 1 0 0 0 0
4138 1 0 0 0 0
4139 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039864
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@](O[C@@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C89H142O44/c1-13-85(9,133-75-64(110)53(99)41(92)29-117-75)20-14-15-34(2)72(113)127-70-59(105)50(96)35(3)122-79(70)121-33-45-57(103)60(106)71(131-76-66(112)61(107)67(36(4)123-76)128-80-69(55(101)43(94)31-119-80)130-74-63(109)52(98)40(91)28-116-74)81(125-45)132-82(114)89-24-23-83(5,6)25-38(89)37-16-17-47-86(10)21-19-49(84(7,8)46(86)18-22-87(47,11)88(37,12)26-48(89)95)126-77-65(111)58(104)56(102)44(124-77)32-120-78-68(54(100)42(93)30-118-78)129-73-62(108)51(97)39(90)27-115-73/h13,15-16,35-36,38-71,73-81,90-112H,1,14,17-33H2,2-12H3/b34-15+/t35-,36-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60-,61-,62+,63+,64-,65+,66+,67-,68+,69+,70+,71+,73-,74-,75+,76-,77-,78-,79+,80-,81-,85-,86-,87+,88+,89+/m0/s1
> <INCHI_KEY>
SSBBIHXTQKDDAF-OSYSQITGSA-N
> <FORMULA>
C89H142O44
> <MOLECULAR_WEIGHT>
1916.071
> <EXACT_MASS>
1914.887397852
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
195.98432507197245
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3-{[(2E,6R)-2,6-dimethyl-6-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
-3.0882467393333326
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.99494247885118
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61338585374535
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833711317818913
> <JCHEM_POLAR_SURFACE_AREA>
674.8000000000004
> <JCHEM_REFRACTIVITY>
442.40929999999963
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3-{[(2E,6R)-2,6-dimethyl-6-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039864 (caspicaoside A)
RDKit 3D
275288 0 0 0 0 0 0 0 0999 V2000
7.8326 -1.0543 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8677 -2.1365 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3616 -3.5453 -0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4728 -4.5615 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9081 -3.7070 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4153 -5.1174 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6783 -5.0870 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -5.5506 3.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 -6.2121 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -5.3027 4.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -4.3195 4.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 -6.3382 5.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -6.2809 6.8757 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9066 -6.9057 6.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8464 -6.1193 6.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 -6.5233 6.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -5.2782 6.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3658 -4.4658 5.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 -3.2368 5.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5491 -2.5171 4.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.2951 4.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -0.5868 5.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -0.9871 4.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1438 -1.1483 5.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 0.1448 6.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 1.2778 5.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3540 2.6344 6.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 1.2454 6.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 1.1343 4.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 0.4800 3.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2220 0.6944 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 1.8114 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 2.1979 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 1.3242 -0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2591 1.6790 -2.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2783 1.6032 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 3.1528 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 3.3762 -3.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 2.5937 -4.8663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1951 3.0831 -4.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 3.3506 -6.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3487 4.4700 -6.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 5.7508 -6.6671 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1802 6.3472 -5.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 5.8827 -4.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 6.5446 -3.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1637 6.3879 -2.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 7.1297 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 7.1130 -0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3804 7.0523 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 5.9303 -0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0768 4.7228 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 5.9325 -2.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4479 6.6868 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 6.5213 -3.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8103 7.4431 -4.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6134 7.4138 -5.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 7.8227 -5.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8758 7.7566 -6.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 6.9036 -4.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9281 7.3681 -3.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 6.8446 -2.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2759 5.8779 -1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 5.7372 -7.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7146 6.2666 -8.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 4.3291 -7.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7350 4.4112 -7.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 3.4720 -6.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4837 2.1799 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 1.0425 -4.6055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4199 0.2778 -5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 0.5353 -5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 0.7247 -3.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7666 -0.7560 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -1.0408 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 -0.1923 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3238 -0.7010 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -0.3476 1.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1697 -0.1211 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -1.7801 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 -1.9989 3.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4236 -2.0085 3.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 -3.5513 4.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3991 -2.3495 4.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -2.4711 2.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5182 -1.9118 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 -2.0157 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1734 -3.4439 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -1.4761 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6974 -0.0328 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 0.4919 -0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8824 0.2480 -1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 0.8842 -2.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 2.4103 -2.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0144 2.9815 -3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.8461 -1.2556 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9743 2.7619 -0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 2.0121 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5309 2.3613 -1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 2.2485 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9474 0.8812 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1018 0.7238 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3553 1.2892 0.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4746 1.1922 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1272 2.7529 -0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2554 3.2265 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8468 2.8993 -1.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6023 4.2941 -1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -1.8819 1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8764 -3.2393 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 -1.7187 3.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1669 -2.2529 4.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -4.4192 5.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7264 -4.8615 4.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -5.6678 5.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4373 -6.3808 6.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -8.2587 6.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -9.1115 6.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1965 -9.4035 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -8.5614 7.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2808 -9.3421 8.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -7.1091 8.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0800 -6.5556 8.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 -3.7465 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 -3.9677 -2.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5386 -5.3465 -3.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -6.1243 -3.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -5.7157 -4.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0961 -5.9365 -3.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -4.2438 -4.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5221 -3.7376 -5.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 -3.4348 -3.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1091 -2.0422 -3.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3980 -1.0647 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2379 -0.1060 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3259 -2.0007 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2993 -4.4805 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8936 -4.4092 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0969 -5.5897 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 -3.0045 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7265 -3.4377 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -5.4941 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2545 -5.8182 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -4.6121 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 -5.7958 4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -6.0703 3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2448 -7.2882 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -5.2384 7.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -6.8858 5.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 -7.1849 7.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -7.0739 5.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 -4.7184 7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -2.6981 5.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -1.4621 5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -1.9397 6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.0555 7.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 0.4540 6.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 3.4681 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 2.7343 5.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 2.7506 7.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 1.3951 7.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8860 0.2857 5.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 2.0339 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 2.1169 3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 0.5275 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 1.0501 4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 2.5202 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 3.2465 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 2.1552 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 1.6156 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 0.5964 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 2.2169 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 1.9762 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 3.8254 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 3.5036 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 4.4494 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 3.1065 -3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 2.8405 -5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 2.4938 -6.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 6.4079 -7.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 7.4374 -5.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 6.1057 -4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 7.6116 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 6.7215 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 8.1640 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 8.0498 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 6.1042 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 5.9915 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 3.9967 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 4.9042 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 5.4923 -3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 6.4151 -5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 8.0996 -6.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 8.8591 -4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7633 6.8800 -6.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 5.8955 -4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3796 7.6527 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7361 7.8079 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1443 6.2729 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 6.4117 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 5.8320 -9.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 3.8356 -8.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 4.9645 -8.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 3.8840 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4359 2.3818 -6.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -0.8046 -5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.5775 -4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 0.4393 -6.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 1.0275 -5.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 0.7369 -6.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 -0.5438 -5.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.9109 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -1.4042 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 -1.0531 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -2.1103 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -0.8538 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -1.7950 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -0.3159 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 -0.4338 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -0.9449 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -0.0590 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.8074 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.0604 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.4996 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -3.0215 3.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -2.6623 3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 -4.0997 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -3.5286 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -1.3909 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 -4.1545 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 -3.4948 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -3.7885 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 -1.8638 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8742 -0.0273 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 0.5583 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 0.5301 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 2.7778 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 2.8517 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.8994 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 1.8081 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 2.2887 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 2.8029 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9217 1.1934 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2353 -0.3459 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5929 0.7089 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1889 1.7006 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0861 3.3799 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9851 4.1022 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 2.4333 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 4.3504 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -1.2680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2428 -3.4418 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -0.6542 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -1.8596 5.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -3.8342 6.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -4.0811 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -6.3312 4.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 -6.4679 6.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5677 -10.0681 7.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -8.5134 4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -9.7856 4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -10.1514 5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0009 -8.6566 7.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -9.3871 9.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 -7.0768 8.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 -7.2258 9.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 -3.3992 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -6.0419 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6306 -7.1771 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -6.3417 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6023 -5.3367 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -4.1471 -5.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -2.7648 -5.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -3.4975 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 -1.5758 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
125132 1 0
132130 1 0
30 29 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 29 1 0
31 78 1 0
31 30 1 0
78 80 1 0
80 81 1 0
81 23 1 0
34 76 1 0
34 33 1 0
76 78 1 0
31 32 2 0
32 33 1 0
35 73 1 0
35 34 1 0
73 74 1 0
74 75 1 0
75 76 1 0
38 39 1 0
38 37 1 0
39 70 1 0
70 73 1 0
35 37 1 0
70 71 1 6
73212 1 6
34170 1 6
78 79 1 6
81 82 1 0
26 27 1 6
70 72 1 0
39 40 1 0
35 36 1 1
76 77 1 1
30166 1 1
23 21 1 1
26 28 1 0
30 23 1 0
21 20 1 0
130128 1 0
128127 1 0
127126 1 0
126125 1 0
100107 1 0
107105 1 0
41 68 1 0
68 66 1 0
66 64 1 0
55 62 1 0
62 60 1 0
60 58 1 0
58 57 1 0
57 56 1 0
56 55 1 0
58 59 1 0
60 61 1 0
62 63 1 0
64 43 1 0
21 22 2 0
43 42 1 0
42 41 1 0
64 65 1 0
66 67 1 0
68 69 1 0
44 45 1 0
105103 1 0
103102 1 0
102101 1 0
19 83 1 0
83113 1 0
113115 1 0
115 17 1 0
17 18 1 0
18 19 1 0
115116 1 0
113114 1 0
83 84 1 0
16 15 1 0
101100 1 0
103104 1 0
105106 1 0
107108 1 0
91 90 1 0
128129 1 0
91 98 1 0
89109 1 0
109111 1 0
111 85 1 0
85 86 1 0
86 87 1 0
87 89 1 0
85 84 1 0
109110 1 0
98 96 1 0
96 94 1 0
94 93 1 0
93 92 1 0
92 91 1 0
94 95 1 0
96 97 1 0
98 99 1 0
46 53 1 0
53 51 1 0
120122 1 0
122 13 1 0
13 14 1 0
14117 1 0
117118 1 0
118120 1 0
14 15 1 0
122123 1 0
1 2 2 3
51 49 1 0
49 48 1 0
48 47 1 0
47 46 1 0
49 50 1 0
2 3 1 0
3 5 1 0
5 6 1 0
6 7 1 0
51 52 1 0
7 8 2 0
53 54 1 0
8 9 1 0
130131 1 0
8 10 1 0
10 12 1 0
132133 1 0
10 11 2 0
3 4 1 0
3124 1 6
125124 1 0
100 99 1 0
46 45 1 0
43 44 1 0
41 40 1 0
55 54 1 0
17 16 1 0
19 20 1 0
87 88 1 0
89 90 1 0
111112 1 0
120121 1 0
118119 1 0
13 12 1 0
125267 1 6
128270 1 6
129271 1 0
130272 1 6
131273 1 0
132274 1 1
133275 1 0
127268 1 0
127269 1 0
91234 1 6
94237 1 6
95238 1 0
96239 1 6
97240 1 0
98241 1 1
93235 1 0
93236 1 0
100242 1 1
103245 1 6
104246 1 0
105247 1 1
106248 1 0
107249 1 6
108250 1 0
102243 1 0
102244 1 0
46183 1 6
49186 1 1
50187 1 0
51188 1 1
52189 1 0
53190 1 6
48184 1 0
48185 1 0
41179 1 6
64200 1 1
65201 1 0
66202 1 6
67203 1 0
68204 1 1
69205 1 0
44181 1 0
44182 1 0
43180 1 6
24154 1 0
24155 1 0
25156 1 0
25157 1 0
29164 1 0
29165 1 0
80223 1 0
80224 1 0
81225 1 1
32167 1 0
33168 1 0
33169 1 0
74213 1 0
74214 1 0
75215 1 0
75216 1 0
38176 1 0
38177 1 0
39178 1 6
37174 1 0
37175 1 0
71206 1 0
71207 1 0
71208 1 0
79220 1 0
79221 1 0
79222 1 0
82226 1 0
27158 1 0
27159 1 0
27160 1 0
72209 1 0
72210 1 0
72211 1 0
36171 1 0
36172 1 0
36173 1 0
77217 1 0
77218 1 0
77219 1 0
28161 1 0
28162 1 0
28163 1 0
55191 1 6
58194 1 1
59195 1 0
60196 1 6
61197 1 0
62198 1 1
63199 1 0
57192 1 0
57193 1 0
19153 1 1
115257 1 6
116258 1 0
113255 1 1
114256 1 0
83227 1 6
16150 1 0
16151 1 0
17152 1 1
112254 1 0
89233 1 6
85228 1 6
88230 1 0
88231 1 0
88232 1 0
87229 1 6
111253 1 1
109251 1 1
110252 1 0
121264 1 0
120263 1 6
14149 1 6
119260 1 0
119261 1 0
119262 1 0
118259 1 1
13148 1 1
122265 1 1
123266 1 0
1134 1 0
1135 1 0
2136 1 0
5140 1 0
5141 1 0
6142 1 0
6143 1 0
7144 1 0
9145 1 0
9146 1 0
9147 1 0
4137 1 0
4138 1 0
4139 1 0
M END
PDB for NP0039864 (caspicaoside A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 7.833 -1.054 -0.088 0.00 0.00 C+0 HETATM 2 C UNK 0 7.868 -2.136 -0.880 0.00 0.00 C+0 HETATM 3 C UNK 0 7.362 -3.545 -0.580 0.00 0.00 C+0 HETATM 4 C UNK 0 8.473 -4.561 -0.896 0.00 0.00 C+0 HETATM 5 C UNK 0 6.908 -3.707 0.896 0.00 0.00 C+0 HETATM 6 C UNK 0 6.415 -5.117 1.260 0.00 0.00 C+0 HETATM 7 C UNK 0 5.678 -5.087 2.569 0.00 0.00 C+0 HETATM 8 C UNK 0 6.083 -5.551 3.767 0.00 0.00 C+0 HETATM 9 C UNK 0 7.387 -6.212 4.080 0.00 0.00 C+0 HETATM 10 C UNK 0 5.151 -5.303 4.901 0.00 0.00 C+0 HETATM 11 O UNK 0 4.431 -4.319 4.985 0.00 0.00 O+0 HETATM 12 O UNK 0 5.202 -6.338 5.771 0.00 0.00 O+0 HETATM 13 C UNK 0 4.259 -6.281 6.876 0.00 0.00 C+0 HETATM 14 C UNK 0 2.907 -6.906 6.444 0.00 0.00 C+0 HETATM 15 O UNK 0 1.846 -6.119 6.998 0.00 0.00 O+0 HETATM 16 C UNK 0 0.560 -6.523 6.501 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.307 -5.278 6.263 0.00 0.00 C+0 HETATM 18 O UNK 0 0.366 -4.466 5.292 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.317 -3.237 5.012 0.00 0.00 C+0 HETATM 20 O UNK 0 0.549 -2.517 4.133 0.00 0.00 O+0 HETATM 21 C UNK 0 0.929 -1.295 4.580 0.00 0.00 C+0 HETATM 22 O UNK 0 0.218 -0.587 5.285 0.00 0.00 O+0 HETATM 23 C UNK 0 2.412 -0.987 4.260 0.00 0.00 C+0 HETATM 24 C UNK 0 3.144 -1.148 5.638 0.00 0.00 C+0 HETATM 25 C UNK 0 3.165 0.145 6.458 0.00 0.00 C+0 HETATM 26 C UNK 0 3.937 1.278 5.738 0.00 0.00 C+0 HETATM 27 C UNK 0 3.354 2.634 6.178 0.00 0.00 C+0 HETATM 28 C UNK 0 5.423 1.245 6.147 0.00 0.00 C+0 HETATM 29 C UNK 0 3.842 1.134 4.195 0.00 0.00 C+0 HETATM 30 C UNK 0 2.516 0.480 3.753 0.00 0.00 C+0 HETATM 31 C UNK 0 2.222 0.694 2.265 0.00 0.00 C+0 HETATM 32 C UNK 0 1.554 1.811 1.913 0.00 0.00 C+0 HETATM 33 C UNK 0 1.145 2.198 0.526 0.00 0.00 C+0 HETATM 34 C UNK 0 1.768 1.324 -0.584 0.00 0.00 C+0 HETATM 35 C UNK 0 1.259 1.679 -2.054 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.278 1.603 -2.176 0.00 0.00 C+0 HETATM 37 C UNK 0 1.688 3.153 -2.373 0.00 0.00 C+0 HETATM 38 C UNK 0 2.269 3.376 -3.774 0.00 0.00 C+0 HETATM 39 C UNK 0 1.541 2.594 -4.866 0.00 0.00 C+0 HETATM 40 O UNK 0 0.195 3.083 -4.894 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.311 3.351 -6.199 0.00 0.00 C+0 HETATM 42 O UNK 0 0.349 4.470 -6.807 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.278 5.751 -6.667 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.180 6.347 -5.248 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.205 5.883 -4.367 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.140 6.545 -3.084 0.00 0.00 C+0 HETATM 47 O UNK 0 0.164 6.388 -2.534 0.00 0.00 O+0 HETATM 48 C UNK 0 0.363 7.130 -1.334 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.838 7.113 -0.384 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.380 7.052 0.972 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.763 5.930 -0.671 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.077 4.723 -0.305 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.219 5.933 -2.144 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.448 6.687 -2.154 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.258 6.521 -3.319 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.810 7.443 -4.316 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.613 7.414 -5.492 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.052 7.823 -5.199 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.876 7.757 -6.366 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.629 6.904 -4.126 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.928 7.368 -3.722 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.716 6.845 -2.903 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.276 5.878 -1.989 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.701 5.737 -7.245 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.715 6.267 -8.589 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.299 4.329 -7.326 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.735 4.411 -7.380 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.852 3.472 -6.152 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.484 2.180 -6.251 0.00 0.00 O+0 HETATM 70 C UNK 0 1.646 1.042 -4.606 0.00 0.00 C+0 HETATM 71 C UNK 0 0.420 0.278 -5.147 0.00 0.00 C+0 HETATM 72 C UNK 0 2.865 0.535 -5.431 0.00 0.00 C+0 HETATM 73 C UNK 0 1.951 0.725 -3.080 0.00 0.00 C+0 HETATM 74 C UNK 0 1.767 -0.756 -2.684 0.00 0.00 C+0 HETATM 75 C UNK 0 2.375 -1.041 -1.310 0.00 0.00 C+0 HETATM 76 C UNK 0 1.774 -0.192 -0.155 0.00 0.00 C+0 HETATM 77 C UNK 0 0.324 -0.701 0.101 0.00 0.00 C+0 HETATM 78 C UNK 0 2.658 -0.348 1.222 0.00 0.00 C+0 HETATM 79 C UNK 0 4.170 -0.121 0.933 0.00 0.00 C+0 HETATM 80 C UNK 0 2.484 -1.780 1.808 0.00 0.00 C+0 HETATM 81 C UNK 0 2.994 -1.999 3.237 0.00 0.00 C+0 HETATM 82 O UNK 0 4.424 -2.009 3.222 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.663 -3.551 4.330 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.399 -2.349 4.046 0.00 0.00 O+0 HETATM 85 C UNK 0 -3.198 -2.471 2.857 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.518 -1.912 1.744 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.248 -2.016 0.508 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.173 -3.444 -0.032 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.703 -1.476 0.591 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.697 -0.033 0.562 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.001 0.492 -0.738 0.00 0.00 C+0 HETATM 92 O UNK 0 -3.882 0.248 -1.597 0.00 0.00 O+0 HETATM 93 C UNK 0 -4.032 0.884 -2.864 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.000 2.410 -2.723 0.00 0.00 C+0 HETATM 95 O UNK 0 -5.014 2.982 -3.564 0.00 0.00 O+0 HETATM 96 C UNK 0 -4.194 2.846 -1.256 0.00 0.00 C+0 HETATM 97 O UNK 0 -2.974 2.762 -0.513 0.00 0.00 O+0 HETATM 98 C UNK 0 -5.300 2.012 -0.590 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.531 2.361 -1.262 0.00 0.00 O+0 HETATM 100 C UNK 0 -7.674 2.248 -0.402 0.00 0.00 C+0 HETATM 101 O UNK 0 -7.947 0.881 -0.121 0.00 0.00 O+0 HETATM 102 C UNK 0 -9.102 0.724 0.709 0.00 0.00 C+0 HETATM 103 C UNK 0 -10.355 1.289 0.041 0.00 0.00 C+0 HETATM 104 O UNK 0 -11.475 1.192 0.921 0.00 0.00 O+0 HETATM 105 C UNK 0 -10.127 2.753 -0.340 0.00 0.00 C+0 HETATM 106 O UNK 0 -11.255 3.227 -1.091 0.00 0.00 O+0 HETATM 107 C UNK 0 -8.847 2.899 -1.157 0.00 0.00 C+0 HETATM 108 O UNK 0 -8.602 4.294 -1.398 0.00 0.00 O+0 HETATM 109 C UNK 0 -5.420 -1.882 1.888 0.00 0.00 C+0 HETATM 110 O UNK 0 -5.876 -3.239 1.805 0.00 0.00 O+0 HETATM 111 C UNK 0 -4.509 -1.719 3.106 0.00 0.00 C+0 HETATM 112 O UNK 0 -5.167 -2.253 4.276 0.00 0.00 O+0 HETATM 113 C UNK 0 -2.478 -4.419 5.313 0.00 0.00 C+0 HETATM 114 O UNK 0 -3.726 -4.862 4.751 0.00 0.00 O+0 HETATM 115 C UNK 0 -1.691 -5.668 5.733 0.00 0.00 C+0 HETATM 116 O UNK 0 -2.437 -6.381 6.721 0.00 0.00 O+0 HETATM 117 O UNK 0 2.734 -8.259 6.895 0.00 0.00 O+0 HETATM 118 C UNK 0 3.874 -9.111 6.772 0.00 0.00 C+0 HETATM 119 C UNK 0 4.197 -9.403 5.308 0.00 0.00 C+0 HETATM 120 C UNK 0 5.069 -8.561 7.575 0.00 0.00 C+0 HETATM 121 O UNK 0 5.281 -9.342 8.768 0.00 0.00 O+0 HETATM 122 C UNK 0 4.838 -7.109 8.019 0.00 0.00 C+0 HETATM 123 O UNK 0 6.080 -6.556 8.481 0.00 0.00 O+0 HETATM 124 O UNK 0 6.166 -3.747 -1.350 0.00 0.00 O+0 HETATM 125 C UNK 0 6.289 -3.968 -2.751 0.00 0.00 C+0 HETATM 126 O UNK 0 6.539 -5.346 -3.043 0.00 0.00 O+0 HETATM 127 C UNK 0 5.345 -6.124 -3.098 0.00 0.00 C+0 HETATM 128 C UNK 0 4.474 -5.716 -4.291 0.00 0.00 C+0 HETATM 129 O UNK 0 3.096 -5.936 -3.965 0.00 0.00 O+0 HETATM 130 C UNK 0 4.695 -4.244 -4.666 0.00 0.00 C+0 HETATM 131 O UNK 0 3.522 -3.738 -5.325 0.00 0.00 O+0 HETATM 132 C UNK 0 4.991 -3.435 -3.407 0.00 0.00 C+0 HETATM 133 O UNK 0 5.109 -2.042 -3.751 0.00 0.00 O+0 HETATM 134 H UNK 0 7.398 -1.065 0.907 0.00 0.00 H+0 HETATM 135 H UNK 0 8.238 -0.106 -0.430 0.00 0.00 H+0 HETATM 136 H UNK 0 8.326 -2.001 -1.859 0.00 0.00 H+0 HETATM 137 H UNK 0 9.299 -4.481 -0.181 0.00 0.00 H+0 HETATM 138 H UNK 0 8.894 -4.409 -1.897 0.00 0.00 H+0 HETATM 139 H UNK 0 8.097 -5.590 -0.876 0.00 0.00 H+0 HETATM 140 H UNK 0 6.084 -3.005 1.086 0.00 0.00 H+0 HETATM 141 H UNK 0 7.726 -3.438 1.578 0.00 0.00 H+0 HETATM 142 H UNK 0 5.724 -5.494 0.496 0.00 0.00 H+0 HETATM 143 H UNK 0 7.255 -5.818 1.292 0.00 0.00 H+0 HETATM 144 H UNK 0 4.698 -4.612 2.492 0.00 0.00 H+0 HETATM 145 H UNK 0 7.819 -5.796 4.996 0.00 0.00 H+0 HETATM 146 H UNK 0 8.129 -6.070 3.289 0.00 0.00 H+0 HETATM 147 H UNK 0 7.245 -7.288 4.222 0.00 0.00 H+0 HETATM 148 H UNK 0 4.149 -5.238 7.200 0.00 0.00 H+0 HETATM 149 H UNK 0 2.823 -6.886 5.350 0.00 0.00 H+0 HETATM 150 H UNK 0 0.104 -7.185 7.244 0.00 0.00 H+0 HETATM 151 H UNK 0 0.665 -7.074 5.557 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.379 -4.718 7.204 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.473 -2.698 5.956 0.00 0.00 H+0 HETATM 154 H UNK 0 4.184 -1.462 5.514 0.00 0.00 H+0 HETATM 155 H UNK 0 2.667 -1.940 6.232 0.00 0.00 H+0 HETATM 156 H UNK 0 3.611 -0.056 7.440 0.00 0.00 H+0 HETATM 157 H UNK 0 2.133 0.454 6.662 0.00 0.00 H+0 HETATM 158 H UNK 0 3.905 3.468 5.728 0.00 0.00 H+0 HETATM 159 H UNK 0 2.304 2.734 5.883 0.00 0.00 H+0 HETATM 160 H UNK 0 3.406 2.751 7.267 0.00 0.00 H+0 HETATM 161 H UNK 0 5.541 1.395 7.226 0.00 0.00 H+0 HETATM 162 H UNK 0 5.886 0.286 5.893 0.00 0.00 H+0 HETATM 163 H UNK 0 5.989 2.034 5.638 0.00 0.00 H+0 HETATM 164 H UNK 0 3.967 2.117 3.721 0.00 0.00 H+0 HETATM 165 H UNK 0 4.683 0.528 3.843 0.00 0.00 H+0 HETATM 166 H UNK 0 1.735 1.050 4.279 0.00 0.00 H+0 HETATM 167 H UNK 0 1.249 2.520 2.682 0.00 0.00 H+0 HETATM 168 H UNK 0 1.422 3.247 0.372 0.00 0.00 H+0 HETATM 169 H UNK 0 0.054 2.155 0.512 0.00 0.00 H+0 HETATM 170 H UNK 0 2.826 1.616 -0.618 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.651 0.596 -2.364 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.670 2.217 -2.986 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.773 1.976 -1.285 0.00 0.00 H+0 HETATM 174 H UNK 0 0.835 3.825 -2.226 0.00 0.00 H+0 HETATM 175 H UNK 0 2.451 3.504 -1.667 0.00 0.00 H+0 HETATM 176 H UNK 0 2.227 4.449 -3.992 0.00 0.00 H+0 HETATM 177 H UNK 0 3.333 3.107 -3.774 0.00 0.00 H+0 HETATM 178 H UNK 0 2.029 2.841 -5.818 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.069 2.494 -6.837 0.00 0.00 H+0 HETATM 180 H UNK 0 0.341 6.408 -7.292 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.272 7.437 -5.328 0.00 0.00 H+0 HETATM 182 H UNK 0 0.804 6.106 -4.835 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.339 7.612 -3.250 0.00 0.00 H+0 HETATM 184 H UNK 0 1.255 6.721 -0.846 0.00 0.00 H+0 HETATM 185 H UNK 0 0.609 8.164 -1.602 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.396 8.050 -0.496 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.182 6.104 1.123 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.627 5.992 0.004 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.738 3.997 -0.366 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.432 4.904 -2.449 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.184 5.492 -3.688 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.578 6.415 -5.939 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.175 8.100 -6.225 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.084 8.859 -4.843 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.763 6.880 -6.777 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.790 5.896 -4.528 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.380 7.653 -4.542 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.736 7.808 -2.376 0.00 0.00 H+0 HETATM 199 H UNK 0 -7.144 6.273 -1.755 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.348 6.412 -6.681 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.993 5.832 -9.082 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.008 3.836 -8.263 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.924 4.965 -8.164 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.200 3.884 -5.202 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.436 2.382 -6.349 0.00 0.00 H+0 HETATM 206 H UNK 0 0.525 -0.805 -5.020 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.512 0.578 -4.664 0.00 0.00 H+0 HETATM 208 H UNK 0 0.300 0.439 -6.224 0.00 0.00 H+0 HETATM 209 H UNK 0 3.793 1.028 -5.121 0.00 0.00 H+0 HETATM 210 H UNK 0 2.728 0.737 -6.500 0.00 0.00 H+0 HETATM 211 H UNK 0 3.007 -0.544 -5.325 0.00 0.00 H+0 HETATM 212 H UNK 0 3.031 0.911 -2.955 0.00 0.00 H+0 HETATM 213 H UNK 0 2.272 -1.404 -3.408 0.00 0.00 H+0 HETATM 214 H UNK 0 0.714 -1.053 -2.696 0.00 0.00 H+0 HETATM 215 H UNK 0 2.270 -2.110 -1.092 0.00 0.00 H+0 HETATM 216 H UNK 0 3.449 -0.854 -1.405 0.00 0.00 H+0 HETATM 217 H UNK 0 0.283 -1.795 0.146 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.097 -0.316 1.034 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.373 -0.434 -0.687 0.00 0.00 H+0 HETATM 220 H UNK 0 4.595 -0.945 0.351 0.00 0.00 H+0 HETATM 221 H UNK 0 4.772 -0.059 1.839 0.00 0.00 H+0 HETATM 222 H UNK 0 4.368 0.807 0.392 0.00 0.00 H+0 HETATM 223 H UNK 0 1.429 -2.060 1.823 0.00 0.00 H+0 HETATM 224 H UNK 0 2.983 -2.500 1.146 0.00 0.00 H+0 HETATM 225 H UNK 0 2.712 -3.022 3.515 0.00 0.00 H+0 HETATM 226 H UNK 0 4.691 -2.662 3.903 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.467 -4.100 3.399 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.412 -3.529 2.671 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.684 -1.391 -0.190 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.731 -4.154 0.584 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.572 -3.495 -1.050 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.134 -3.789 -0.049 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.277 -1.864 -0.261 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.874 -0.027 -1.149 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.198 0.558 -3.495 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.950 0.530 -3.349 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.039 2.778 -3.094 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.866 2.852 -3.099 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.495 3.899 -1.243 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.761 1.808 -0.418 0.00 0.00 H+0 HETATM 241 H UNK 0 -5.362 2.289 0.471 0.00 0.00 H+0 HETATM 242 H UNK 0 -7.475 2.803 0.525 0.00 0.00 H+0 HETATM 243 H UNK 0 -8.922 1.193 1.684 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.235 -0.346 0.904 0.00 0.00 H+0 HETATM 245 H UNK 0 -10.593 0.709 -0.859 0.00 0.00 H+0 HETATM 246 H UNK 0 -12.189 1.701 0.486 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.086 3.380 0.559 0.00 0.00 H+0 HETATM 248 H UNK 0 -10.985 4.102 -1.436 0.00 0.00 H+0 HETATM 249 H UNK 0 -8.975 2.433 -2.142 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.686 4.350 -1.744 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.317 -1.268 2.030 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.243 -3.442 2.690 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.314 -0.654 3.285 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.675 -1.860 5.026 0.00 0.00 H+0 HETATM 255 H UNK 0 -2.748 -3.834 6.202 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.316 -4.081 4.706 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.591 -6.331 4.864 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.338 -6.468 6.349 0.00 0.00 H+0 HETATM 259 H UNK 0 3.568 -10.068 7.213 0.00 0.00 H+0 HETATM 260 H UNK 0 4.512 -8.513 4.760 0.00 0.00 H+0 HETATM 261 H UNK 0 3.307 -9.786 4.796 0.00 0.00 H+0 HETATM 262 H UNK 0 4.992 -10.151 5.227 0.00 0.00 H+0 HETATM 263 H UNK 0 6.001 -8.657 7.007 0.00 0.00 H+0 HETATM 264 H UNK 0 4.431 -9.387 9.244 0.00 0.00 H+0 HETATM 265 H UNK 0 4.158 -7.077 8.879 0.00 0.00 H+0 HETATM 266 H UNK 0 6.466 -7.226 9.077 0.00 0.00 H+0 HETATM 267 H UNK 0 7.134 -3.399 -3.152 0.00 0.00 H+0 HETATM 268 H UNK 0 4.804 -6.042 -2.147 0.00 0.00 H+0 HETATM 269 H UNK 0 5.631 -7.177 -3.198 0.00 0.00 H+0 HETATM 270 H UNK 0 4.697 -6.342 -5.162 0.00 0.00 H+0 HETATM 271 H UNK 0 2.602 -5.337 -4.565 0.00 0.00 H+0 HETATM 272 H UNK 0 5.529 -4.147 -5.371 0.00 0.00 H+0 HETATM 273 H UNK 0 3.635 -2.765 -5.317 0.00 0.00 H+0 HETATM 274 H UNK 0 4.141 -3.498 -2.716 0.00 0.00 H+0 HETATM 275 H UNK 0 5.278 -1.576 -2.908 0.00 0.00 H+0 CONECT 1 2 134 135 CONECT 2 1 3 136 CONECT 3 2 5 4 124 CONECT 4 3 137 138 139 CONECT 5 3 6 140 141 CONECT 6 5 7 142 143 CONECT 7 6 8 144 CONECT 8 7 9 10 CONECT 9 8 145 146 147 CONECT 10 8 12 11 CONECT 11 10 CONECT 12 10 13 CONECT 13 122 14 12 148 CONECT 14 13 117 15 149 CONECT 15 16 14 CONECT 16 15 17 150 151 CONECT 17 115 18 16 152 CONECT 18 17 19 CONECT 19 83 18 20 153 CONECT 20 21 19 CONECT 21 23 20 22 CONECT 22 21 CONECT 23 24 81 21 30 CONECT 24 23 25 154 155 CONECT 25 24 26 156 157 CONECT 26 25 29 27 28 CONECT 27 26 158 159 160 CONECT 28 26 161 162 163 CONECT 29 30 26 164 165 CONECT 30 29 31 166 23 CONECT 31 78 30 32 CONECT 32 31 33 167 CONECT 33 34 32 168 169 CONECT 34 76 33 35 170 CONECT 35 73 34 37 36 CONECT 36 35 171 172 173 CONECT 37 38 35 174 175 CONECT 38 39 37 176 177 CONECT 39 38 70 40 178 CONECT 40 39 41 CONECT 41 68 42 40 179 CONECT 42 43 41 CONECT 43 64 42 44 180 CONECT 44 45 43 181 182 CONECT 45 44 46 CONECT 46 53 47 45 183 CONECT 47 48 46 CONECT 48 49 47 184 185 CONECT 49 51 48 50 186 CONECT 50 49 187 CONECT 51 53 49 52 188 CONECT 52 51 189 CONECT 53 46 51 54 190 CONECT 54 53 55 CONECT 55 62 56 54 191 CONECT 56 57 55 CONECT 57 58 56 192 193 CONECT 58 60 57 59 194 CONECT 59 58 195 CONECT 60 62 58 61 196 CONECT 61 60 197 CONECT 62 55 60 63 198 CONECT 63 62 199 CONECT 64 66 43 65 200 CONECT 65 64 201 CONECT 66 68 64 67 202 CONECT 67 66 203 CONECT 68 41 66 69 204 CONECT 69 68 205 CONECT 70 39 73 71 72 CONECT 71 70 206 207 208 CONECT 72 70 209 210 211 CONECT 73 35 74 70 212 CONECT 74 73 75 213 214 CONECT 75 74 76 215 216 CONECT 76 34 78 75 77 CONECT 77 76 217 218 219 CONECT 78 31 80 76 79 CONECT 79 78 220 221 222 CONECT 80 78 81 223 224 CONECT 81 80 23 82 225 CONECT 82 81 226 CONECT 83 19 113 84 227 CONECT 84 83 85 CONECT 85 111 86 84 228 CONECT 86 85 87 CONECT 87 86 89 88 229 CONECT 88 87 230 231 232 CONECT 89 109 87 90 233 CONECT 90 91 89 CONECT 91 90 98 92 234 CONECT 92 93 91 CONECT 93 94 92 235 236 CONECT 94 96 93 95 237 CONECT 95 94 238 CONECT 96 98 94 97 239 CONECT 97 96 240 CONECT 98 91 96 99 241 CONECT 99 98 100 CONECT 100 107 101 99 242 CONECT 101 102 100 CONECT 102 103 101 243 244 CONECT 103 105 102 104 245 CONECT 104 103 246 CONECT 105 107 103 106 247 CONECT 106 105 248 CONECT 107 100 105 108 249 CONECT 108 107 250 CONECT 109 89 111 110 251 CONECT 110 109 252 CONECT 111 109 85 112 253 CONECT 112 111 254 CONECT 113 83 115 114 255 CONECT 114 113 256 CONECT 115 113 17 116 257 CONECT 116 115 258 CONECT 117 14 118 CONECT 118 117 120 119 259 CONECT 119 118 260 261 262 CONECT 120 122 118 121 263 CONECT 121 120 264 CONECT 122 120 13 123 265 CONECT 123 122 266 CONECT 124 3 125 CONECT 125 132 126 124 267 CONECT 126 127 125 CONECT 127 128 126 268 269 CONECT 128 130 127 129 270 CONECT 129 128 271 CONECT 130 132 128 131 272 CONECT 131 130 273 CONECT 132 125 130 133 274 CONECT 133 132 275 CONECT 134 1 CONECT 135 1 CONECT 136 2 CONECT 137 4 CONECT 138 4 CONECT 139 4 CONECT 140 5 CONECT 141 5 CONECT 142 6 CONECT 143 6 CONECT 144 7 CONECT 145 9 CONECT 146 9 CONECT 147 9 CONECT 148 13 CONECT 149 14 CONECT 150 16 CONECT 151 16 CONECT 152 17 CONECT 153 19 CONECT 154 24 CONECT 155 24 CONECT 156 25 CONECT 157 25 CONECT 158 27 CONECT 159 27 CONECT 160 27 CONECT 161 28 CONECT 162 28 CONECT 163 28 CONECT 164 29 CONECT 165 29 CONECT 166 30 CONECT 167 32 CONECT 168 33 CONECT 169 33 CONECT 170 34 CONECT 171 36 CONECT 172 36 CONECT 173 36 CONECT 174 37 CONECT 175 37 CONECT 176 38 CONECT 177 38 CONECT 178 39 CONECT 179 41 CONECT 180 43 CONECT 181 44 CONECT 182 44 CONECT 183 46 CONECT 184 48 CONECT 185 48 CONECT 186 49 CONECT 187 50 CONECT 188 51 CONECT 189 52 CONECT 190 53 CONECT 191 55 CONECT 192 57 CONECT 193 57 CONECT 194 58 CONECT 195 59 CONECT 196 60 CONECT 197 61 CONECT 198 62 CONECT 199 63 CONECT 200 64 CONECT 201 65 CONECT 202 66 CONECT 203 67 CONECT 204 68 CONECT 205 69 CONECT 206 71 CONECT 207 71 CONECT 208 71 CONECT 209 72 CONECT 210 72 CONECT 211 72 CONECT 212 73 CONECT 213 74 CONECT 214 74 CONECT 215 75 CONECT 216 75 CONECT 217 77 CONECT 218 77 CONECT 219 77 CONECT 220 79 CONECT 221 79 CONECT 222 79 CONECT 223 80 CONECT 224 80 CONECT 225 81 CONECT 226 82 CONECT 227 83 CONECT 228 85 CONECT 229 87 CONECT 230 88 CONECT 231 88 CONECT 232 88 CONECT 233 89 CONECT 234 91 CONECT 235 93 CONECT 236 93 CONECT 237 94 CONECT 238 95 CONECT 239 96 CONECT 240 97 CONECT 241 98 CONECT 242 100 CONECT 243 102 CONECT 244 102 CONECT 245 103 CONECT 246 104 CONECT 247 105 CONECT 248 106 CONECT 249 107 CONECT 250 108 CONECT 251 109 CONECT 252 110 CONECT 253 111 CONECT 254 112 CONECT 255 113 CONECT 256 114 CONECT 257 115 CONECT 258 116 CONECT 259 118 CONECT 260 119 CONECT 261 119 CONECT 262 119 CONECT 263 120 CONECT 264 121 CONECT 265 122 CONECT 266 123 CONECT 267 125 CONECT 268 127 CONECT 269 127 CONECT 270 128 CONECT 271 129 CONECT 272 130 CONECT 273 131 CONECT 274 132 CONECT 275 133 MASTER 0 0 0 0 0 0 0 0 275 0 576 0 END SMILES for NP0039864 (caspicaoside A)[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@](O[C@@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039864 (caspicaoside A)InChI=1S/C89H142O44/c1-13-85(9,133-75-64(110)53(99)41(92)29-117-75)20-14-15-34(2)72(113)127-70-59(105)50(96)35(3)122-79(70)121-33-45-57(103)60(106)71(131-76-66(112)61(107)67(36(4)123-76)128-80-69(55(101)43(94)31-119-80)130-74-63(109)52(98)40(91)28-116-74)81(125-45)132-82(114)89-24-23-83(5,6)25-38(89)37-16-17-47-86(10)21-19-49(84(7,8)46(86)18-22-87(47,11)88(37,12)26-48(89)95)126-77-65(111)58(104)56(102)44(124-77)32-120-78-68(54(100)42(93)30-118-78)129-73-62(108)51(97)39(90)27-115-73/h13,15-16,35-36,38-71,73-81,90-112H,1,14,17-33H2,2-12H3/b34-15+/t35-,36-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60-,61-,62+,63+,64-,65+,66+,67-,68+,69+,70+,71+,73-,74-,75+,76-,77-,78-,79+,80-,81-,85-,86-,87+,88+,89+/m0/s1 3D Structure for NP0039864 (caspicaoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C89H142O44 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1916.0710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1914.88740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3-{[(2E,6R)-2,6-dimethyl-6-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3-{[(2E,6R)-2,6-dimethyl-6-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@](O[C@@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C89H142O44/c1-13-85(9,133-75-64(110)53(99)41(92)29-117-75)20-14-15-34(2)72(113)127-70-59(105)50(96)35(3)122-79(70)121-33-45-57(103)60(106)71(131-76-66(112)61(107)67(36(4)123-76)128-80-69(55(101)43(94)31-119-80)130-74-63(109)52(98)40(91)28-116-74)81(125-45)132-82(114)89-24-23-83(5,6)25-38(89)37-16-17-47-86(10)21-19-49(84(7,8)46(86)18-22-87(47,11)88(37,12)26-48(89)95)126-77-65(111)58(104)56(102)44(124-77)32-120-78-68(54(100)42(93)30-118-78)129-73-62(108)51(97)39(90)27-115-73/h13,15-16,35-36,38-71,73-81,90-112H,1,14,17-33H2,2-12H3/b34-15+/t35-,36-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60-,61-,62+,63+,64-,65+,66+,67-,68+,69+,70+,71+,73-,74-,75+,76-,77-,78-,79+,80-,81-,85-,86-,87+,88+,89+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SSBBIHXTQKDDAF-OSYSQITGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
