Showing NP-Card for symplocososide S (NP0032527)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:18:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032527 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | symplocososide S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | symplocososide S is found in Symplocos chinensis. symplocososide S was first documented in 2006 (Fu, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032527 (symplocososide S)
Mrv1652306202101183D
166172 0 0 0 0 999 V2000
-7.0933 -0.8670 -7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 0.2162 -7.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4242 0.3693 -5.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4634 0.4328 -4.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -0.7195 -5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -1.8085 -6.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -0.2850 -4.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -1.1810 -4.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1934 -0.8623 -5.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3821 -1.2025 -6.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -0.2061 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 0.9560 -7.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -0.8040 -8.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.1295 -9.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 1.3706 -9.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -0.8916 -11.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0747 -0.7659 -11.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3703 -1.5747 -12.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -1.1249 -13.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3518 0.3072 -14.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -2.0747 -15.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6479 -4.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0742 -3.1615 -4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -1.1427 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.3827 -3.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0570 -1.7216 -2.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7954 -1.5202 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -2.5656 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -2.5581 1.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0763 -1.1761 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -1.2136 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9565 -2.1114 4.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -1.8088 4.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9524 -1.6059 5.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9199 -0.1343 5.8855 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3078 -0.0209 7.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -0.0202 7.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0200 -0.7487 8.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -0.2837 9.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9356 -0.9495 10.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -0.4642 10.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -2.2014 9.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 1.2473 9.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1395 1.7710 11.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 1.8925 9.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1356 3.3249 9.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 1.4321 7.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6149 1.5082 7.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 2.1116 5.8094 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0439 1.3137 4.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 1.8842 3.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2984 1.0405 2.5454 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1787 1.6535 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 1.9549 3.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7200 2.5431 1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4051 2.7755 4.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7913 2.7460 3.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2176 2.2183 5.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9002 3.0750 6.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 0.5211 5.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6885 2.0468 5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 0.0351 6.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.2767 4.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2623 0.9523 3.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3995 1.0218 2.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2817 -0.3405 1.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6279 -1.0932 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -0.1373 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 0.6751 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 0.6210 -0.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1705 2.0330 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 0.4395 -2.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4765 1.2761 -2.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -1.0429 -2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6023 -1.7623 -2.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6528 -3.1426 -2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9796 -0.6379 -6.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7179 -1.8489 -7.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4138 -0.9369 -8.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 1.1724 -7.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 0.0211 -8.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 1.3162 -6.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.1830 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9942 0.7040 -3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 -0.5346 -4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -2.2089 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 0.2066 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -1.8910 -8.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 1.8650 -9.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 1.6771 -10.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 1.7494 -9.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 -0.5220 -11.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -1.9540 -10.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -1.1352 -10.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 0.2845 -11.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -2.6414 -12.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 0.7076 -14.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 0.3731 -15.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 0.9586 -13.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -2.0672 -15.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 -1.7784 -15.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -3.1060 -14.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -3.3672 -5.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -3.6028 -4.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -3.7015 -4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -0.0655 -5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 -1.6463 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -1.3263 -6.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 -1.9625 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.3350 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -2.8012 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -3.5207 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -2.9408 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -3.2916 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.6392 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -2.9629 3.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -1.5750 4.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 -2.5584 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -2.8838 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -1.3534 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -1.9994 5.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.2108 6.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 0.4194 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 -0.5497 6.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -0.5896 10.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.4866 9.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 1.5610 9.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 1.4664 11.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 1.6644 9.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 3.5235 10.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.1095 6.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 3.1143 5.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 2.8954 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 0.8990 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 0.0416 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 1.9991 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 0.9457 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6764 2.7374 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1096 3.8312 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2689 3.1275 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 1.2340 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6094 2.7837 7.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 2.5014 5.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 2.5765 5.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 2.2456 6.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -1.0510 6.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 0.4051 6.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.3994 7.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 0.7952 3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 1.9829 4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 0.4536 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 1.4997 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 1.7207 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -0.4815 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -2.0264 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.3433 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 0.0919 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 1.0018 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 1.5926 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.2951 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 2.3894 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 0.8674 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 1.6311 -3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -1.7004 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -1.3067 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -3.6396 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
70 72 1 0 0 0 0
72 74 1 0 0 0 0
26 74 1 0 0 0 0
11 12 2 0 0 0 0
14 16 1 0 0 0 0
11 10 1 0 0 0 0
34 35 1 0 0 0 0
16 17 1 0 0 0 0
26 25 1 0 0 0 0
74 8 1 0 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
22 25 1 0 0 0 0
37 47 1 0 0 0 0
31 32 1 1 0 0 0
47 45 1 0 0 0 0
66 67 1 6 0 0 0
35 36 1 0 0 0 0
45 43 1 0 0 0 0
60 61 1 6 0 0 0
34 33 1 0 0 0 0
22 23 1 1 0 0 0
9 10 1 0 0 0 0
35 60 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 0 0 0 0
68 69 1 1 0 0 0
31 33 1 0 0 0 0
70 71 1 0 0 0 0
31 63 1 0 0 0 0
72 73 1 0 0 0 0
43 39 1 0 0 0 0
8 7 1 0 0 0 0
39 38 1 0 0 0 0
22 24 1 0 0 0 0
38 37 1 0 0 0 0
7 5 1 0 0 0 0
43 44 1 0 0 0 0
5 6 2 0 0 0 0
31 30 1 0 0 0 0
5 3 1 0 0 0 0
63 64 1 0 0 0 0
3 2 1 0 0 0 0
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3 4 1 0 0 0 0
37 36 1 0 0 0 0
65 66 1 0 0 0 0
30 66 1 0 0 0 0
45 46 1 0 0 0 0
14 13 2 0 0 0 0
40 41 2 0 0 0 0
30 29 1 0 0 0 0
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27 28 2 0 0 0 0
28 29 1 0 0 0 0
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58 59 1 0 0 0 0
17 18 1 0 0 0 0
52 53 1 0 0 0 0
47 48 1 0 0 0 0
40 42 1 0 0 0 0
74 75 1 1 0 0 0
14 15 1 0 0 0 0
75 76 1 0 0 0 0
13 11 1 0 0 0 0
18 19 2 3 0 0 0
19 20 1 0 0 0 0
27 26 1 0 0 0 0
19 21 1 0 0 0 0
68 70 1 0 0 0 0
2 1 1 0 0 0 0
39 40 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
13 88 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
44128 1 0 0 0 0
37124 1 6 0 0 0
43127 1 6 0 0 0
45129 1 1 0 0 0
46130 1 0 0 0 0
47131 1 6 0 0 0
39125 1 1 0 0 0
42126 1 0 0 0 0
34121 1 0 0 0 0
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35123 1 6 0 0 0
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63149 1 6 0 0 0
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30115 1 6 0 0 0
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29113 1 0 0 0 0
29114 1 0 0 0 0
70160 1 1 0 0 0
72162 1 6 0 0 0
26111 1 1 0 0 0
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9 87 1 6 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
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71161 1 0 0 0 0
73163 1 0 0 0 0
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3 82 1 6 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
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49132 1 1 0 0 0
54137 1 6 0 0 0
55138 1 0 0 0 0
56139 1 1 0 0 0
57140 1 0 0 0 0
58141 1 6 0 0 0
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52135 1 0 0 0 0
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53136 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
76166 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
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21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
M END
3D MOL for NP0032527 (symplocososide S)
RDKit 3D
166172 0 0 0 0 0 0 0 0999 V2000
-7.0933 -0.8670 -7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 0.2162 -7.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 0.3693 -5.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4634 0.4328 -4.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -0.7195 -5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -1.8085 -6.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -0.2850 -4.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -1.1810 -4.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1934 -0.8623 -5.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3821 -1.2025 -6.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -0.2061 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 0.9560 -7.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -0.8040 -8.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.1295 -9.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 1.3706 -9.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -0.8916 -11.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -0.7659 -11.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 -1.5747 -12.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -1.1249 -13.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3518 0.3072 -14.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -2.0747 -15.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6479 -4.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0742 -3.1615 -4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -1.1427 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.3827 -3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0570 -1.7216 -2.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7954 -1.5202 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -2.5656 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -2.5581 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 -1.1761 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -1.2136 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9565 -2.1114 4.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -1.8088 4.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -1.6059 5.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9199 -0.1343 5.8855 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3078 -0.0209 7.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -0.0202 7.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0200 -0.7487 8.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -0.2837 9.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9356 -0.9495 10.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -0.4642 10.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -2.2014 9.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 1.2473 9.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1395 1.7710 11.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 1.8925 9.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1356 3.3249 9.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 1.4321 7.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6149 1.5082 7.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 2.1116 5.8094 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0439 1.3137 4.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 1.8842 3.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2984 1.0405 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1787 1.6535 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 1.9549 3.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7200 2.5431 1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4051 2.7755 4.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7913 2.7460 3.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2176 2.2183 5.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9002 3.0750 6.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 0.5211 5.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6885 2.0468 5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 0.0351 6.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.2767 4.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2623 0.9523 3.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 1.0218 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -0.3405 1.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2843 0.6751 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7784 -3.7015 -4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2032 -1.6463 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -1.3263 -6.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 -1.9625 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.3350 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0423 -2.9408 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -3.2916 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.6392 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -2.9629 3.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -1.5750 4.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 -2.5584 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -2.8838 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -1.3534 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -1.9994 5.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.2108 6.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 0.4194 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 -0.5497 6.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -0.5896 10.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.4866 9.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 1.5610 9.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 1.4664 11.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 1.6644 9.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 3.5235 10.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.1095 6.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 3.1143 5.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 2.8954 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 0.8990 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 0.0416 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 1.9991 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 0.9457 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6764 2.7374 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1096 3.8312 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2689 3.1275 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 1.2340 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6094 2.7837 7.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 2.5014 5.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 2.5765 5.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 2.2456 6.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -1.0510 6.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2316 0.3994 7.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 0.7952 3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1303 0.4536 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6319 1.7207 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -0.4815 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -2.0264 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.3433 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 0.0919 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 1.0018 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 1.5926 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.2951 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 2.3894 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5310 -1.3067 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -3.6396 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
70 72 1 0
72 74 1 0
26 74 1 0
11 12 2 0
14 16 1 0
11 10 1 0
34 35 1 0
16 17 1 0
26 25 1 0
74 8 1 0
8 9 1 0
9 22 1 0
22 25 1 0
37 47 1 0
31 32 1 1
47 45 1 0
66 67 1 6
35 36 1 0
45 43 1 0
60 61 1 6
34 33 1 0
22 23 1 1
9 10 1 0
35 60 1 0
60 62 1 0
60 63 1 0
68 69 1 1
31 33 1 0
70 71 1 0
31 63 1 0
72 73 1 0
43 39 1 0
8 7 1 0
39 38 1 0
22 24 1 0
38 37 1 0
7 5 1 0
43 44 1 0
5 6 2 0
31 30 1 0
5 3 1 0
63 64 1 0
3 2 1 0
64 65 1 0
3 4 1 0
37 36 1 0
65 66 1 0
30 66 1 0
45 46 1 0
14 13 2 0
40 41 2 0
30 29 1 0
66 68 1 0
27 28 2 0
28 29 1 0
27 68 1 0
49 58 1 0
58 56 1 0
56 54 1 0
54 51 1 0
51 50 1 0
50 49 1 0
54 55 1 0
56 57 1 0
58 59 1 0
17 18 1 0
52 53 1 0
47 48 1 0
40 42 1 0
74 75 1 1
14 15 1 0
75 76 1 0
13 11 1 0
18 19 2 3
19 20 1 0
27 26 1 0
19 21 1 0
68 70 1 0
2 1 1 0
39 40 1 0
51 52 1 0
49 48 1 0
15 89 1 0
15 90 1 0
15 91 1 0
13 88 1 0
16 92 1 0
16 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
44128 1 0
37124 1 6
43127 1 6
45129 1 1
46130 1 0
47131 1 6
39125 1 1
42126 1 0
34121 1 0
34122 1 0
35123 1 6
33119 1 0
33120 1 0
63149 1 6
64150 1 0
64151 1 0
65152 1 0
65153 1 0
30115 1 6
28112 1 0
29113 1 0
29114 1 0
70160 1 1
72162 1 6
26111 1 1
8 86 1 1
9 87 1 6
25109 1 0
25110 1 0
32116 1 0
32117 1 0
32118 1 0
67154 1 0
67155 1 0
67156 1 0
61143 1 0
61144 1 0
61145 1 0
23103 1 0
23104 1 0
23105 1 0
62146 1 0
62147 1 0
62148 1 0
69157 1 0
69158 1 0
69159 1 0
71161 1 0
73163 1 0
24106 1 0
24107 1 0
24108 1 0
3 82 1 6
2 80 1 0
2 81 1 0
4 83 1 0
4 84 1 0
4 85 1 0
49132 1 1
54137 1 6
55138 1 0
56139 1 1
57140 1 0
58141 1 6
59142 1 0
52134 1 0
52135 1 0
51133 1 1
53136 1 0
75164 1 0
75165 1 0
76166 1 0
20 97 1 0
20 98 1 0
20 99 1 0
21100 1 0
21101 1 0
21102 1 0
1 77 1 0
1 78 1 0
1 79 1 0
M END
3D SDF for NP0032527 (symplocososide S)
Mrv1652306202101183D
166172 0 0 0 0 999 V2000
-7.0933 -0.8670 -7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 0.2162 -7.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4242 0.3693 -5.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4634 0.4328 -4.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -0.7195 -5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -1.8085 -6.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -0.2850 -4.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -1.1810 -4.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1934 -0.8623 -5.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3821 -1.2025 -6.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -0.2061 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 0.9560 -7.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -0.8040 -8.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.1295 -9.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 1.3706 -9.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -0.8916 -11.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0747 -0.7659 -11.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3703 -1.5747 -12.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -1.1249 -13.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3518 0.3072 -14.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -2.0747 -15.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6479 -4.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0742 -3.1615 -4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -1.1427 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.3827 -3.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0570 -1.7216 -2.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7954 -1.5202 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -2.5656 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -2.5581 1.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0763 -1.1761 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -1.2136 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9565 -2.1114 4.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -1.8088 4.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9524 -1.6059 5.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9199 -0.1343 5.8855 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3078 -0.0209 7.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -0.0202 7.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0200 -0.7487 8.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -0.2837 9.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9356 -0.9495 10.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -0.4642 10.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -2.2014 9.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 1.2473 9.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1395 1.7710 11.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 1.8925 9.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1356 3.3249 9.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 1.4321 7.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6149 1.5082 7.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 2.1116 5.8094 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0439 1.3137 4.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 1.8842 3.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2984 1.0405 2.5454 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1787 1.6535 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 1.9549 3.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7200 2.5431 1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4051 2.7755 4.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7913 2.7460 3.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2176 2.2183 5.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9002 3.0750 6.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 0.5211 5.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6885 2.0468 5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 0.0351 6.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.2767 4.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2623 0.9523 3.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3995 1.0218 2.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2817 -0.3405 1.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6279 -1.0932 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -0.1373 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 0.6751 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 0.6210 -0.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1705 2.0330 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 0.4395 -2.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4765 1.2761 -2.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -1.0429 -2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6023 -1.7623 -2.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6528 -3.1426 -2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9796 -0.6379 -6.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7179 -1.8489 -7.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4138 -0.9369 -8.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 1.1724 -7.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 0.0211 -8.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 1.3162 -6.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.1830 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9942 0.7040 -3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 -0.5346 -4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -2.2089 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 0.2066 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -1.8910 -8.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 1.8650 -9.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 1.6771 -10.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 1.7494 -9.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 -0.5220 -11.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -1.9540 -10.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -1.1352 -10.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 0.2845 -11.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -2.6414 -12.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 0.7076 -14.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 0.3731 -15.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 0.9586 -13.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -2.0672 -15.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 -1.7784 -15.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -3.1060 -14.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -3.3672 -5.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -3.6028 -4.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -3.7015 -4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -0.0655 -5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 -1.6463 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -1.3263 -6.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 -1.9625 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.3350 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -2.8012 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -3.5207 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -2.9408 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -3.2916 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.6392 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -2.9629 3.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -1.5750 4.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 -2.5584 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -2.8838 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -1.3534 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -1.9994 5.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.2108 6.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 0.4194 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 -0.5497 6.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -0.5896 10.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.4866 9.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 1.5610 9.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 1.4664 11.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 1.6644 9.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 3.5235 10.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.1095 6.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 3.1143 5.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 2.8954 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 0.8990 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 0.0416 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 1.9991 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 0.9457 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6764 2.7374 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1096 3.8312 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2689 3.1275 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 1.2340 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6094 2.7837 7.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 2.5014 5.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 2.5765 5.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 2.2456 6.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -1.0510 6.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 0.4051 6.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.3994 7.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 0.7952 3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 1.9829 4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 0.4536 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 1.4997 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 1.7207 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -0.4815 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -2.0264 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.3433 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 0.0919 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 1.0018 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 1.5926 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.2951 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 2.3894 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 0.8674 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 1.6311 -3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -1.7004 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -1.3067 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -3.6396 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
70 72 1 0 0 0 0
72 74 1 0 0 0 0
26 74 1 0 0 0 0
11 12 2 0 0 0 0
14 16 1 0 0 0 0
11 10 1 0 0 0 0
34 35 1 0 0 0 0
16 17 1 0 0 0 0
26 25 1 0 0 0 0
74 8 1 0 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
22 25 1 0 0 0 0
37 47 1 0 0 0 0
31 32 1 1 0 0 0
47 45 1 0 0 0 0
66 67 1 6 0 0 0
35 36 1 0 0 0 0
45 43 1 0 0 0 0
60 61 1 6 0 0 0
34 33 1 0 0 0 0
22 23 1 1 0 0 0
9 10 1 0 0 0 0
35 60 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 0 0 0 0
68 69 1 1 0 0 0
31 33 1 0 0 0 0
70 71 1 0 0 0 0
31 63 1 0 0 0 0
72 73 1 0 0 0 0
43 39 1 0 0 0 0
8 7 1 0 0 0 0
39 38 1 0 0 0 0
22 24 1 0 0 0 0
38 37 1 0 0 0 0
7 5 1 0 0 0 0
43 44 1 0 0 0 0
5 6 2 0 0 0 0
31 30 1 0 0 0 0
5 3 1 0 0 0 0
63 64 1 0 0 0 0
3 2 1 0 0 0 0
64 65 1 0 0 0 0
3 4 1 0 0 0 0
37 36 1 0 0 0 0
65 66 1 0 0 0 0
30 66 1 0 0 0 0
45 46 1 0 0 0 0
14 13 2 0 0 0 0
40 41 2 0 0 0 0
30 29 1 0 0 0 0
66 68 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
27 68 1 0 0 0 0
49 58 1 0 0 0 0
58 56 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
17 18 1 0 0 0 0
52 53 1 0 0 0 0
47 48 1 0 0 0 0
40 42 1 0 0 0 0
74 75 1 1 0 0 0
14 15 1 0 0 0 0
75 76 1 0 0 0 0
13 11 1 0 0 0 0
18 19 2 3 0 0 0
19 20 1 0 0 0 0
27 26 1 0 0 0 0
19 21 1 0 0 0 0
68 70 1 0 0 0 0
2 1 1 0 0 0 0
39 40 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
13 88 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
44128 1 0 0 0 0
37124 1 6 0 0 0
43127 1 6 0 0 0
45129 1 1 0 0 0
46130 1 0 0 0 0
47131 1 6 0 0 0
39125 1 1 0 0 0
42126 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
35123 1 6 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
63149 1 6 0 0 0
64150 1 0 0 0 0
64151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
30115 1 6 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
70160 1 1 0 0 0
72162 1 6 0 0 0
26111 1 1 0 0 0
8 86 1 1 0 0 0
9 87 1 6 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
69157 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
71161 1 0 0 0 0
73163 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
3 82 1 6 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
49132 1 1 0 0 0
54137 1 6 0 0 0
55138 1 0 0 0 0
56139 1 1 0 0 0
57140 1 0 0 0 0
58141 1 6 0 0 0
59142 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
51133 1 1 0 0 0
53136 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
76166 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
20 99 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032527
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23+/t29-,31+,32-,33+,34-,35+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46+,47+,50+,51-,54+,55-,56+,57+/m1/s1
> <INCHI_KEY>
ORGUHEZYVWCXQM-MSXBMKOQSA-N
> <FORMULA>
C57H90O19
> <MOLECULAR_WEIGHT>
1079.328
> <EXACT_MASS>
1078.607630678
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
118.95943854685756
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.74
> <JCHEM_LOGP>
4.451036989000004
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.088404451351893
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4135826528663555
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4275873944738633
> <JCHEM_POLAR_SURFACE_AREA>
308.89
> <JCHEM_REFRACTIVITY>
274.33320000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032527 (symplocososide S)
RDKit 3D
166172 0 0 0 0 0 0 0 0999 V2000
-7.0933 -0.8670 -7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 0.2162 -7.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 0.3693 -5.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4634 0.4328 -4.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -0.7195 -5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -1.8085 -6.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -0.2850 -4.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -1.1810 -4.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1934 -0.8623 -5.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3821 -1.2025 -6.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -0.2061 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 0.9560 -7.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -0.8040 -8.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.1295 -9.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 1.3706 -9.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -0.8916 -11.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -0.7659 -11.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 -1.5747 -12.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -1.1249 -13.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3518 0.3072 -14.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -2.0747 -15.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -1.6479 -4.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0742 -3.1615 -4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -1.1427 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -1.3827 -3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0570 -1.7216 -2.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7954 -1.5202 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -2.5656 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 -2.5581 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 -1.1761 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0958 -1.2136 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9565 -2.1114 4.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -1.8088 4.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -1.6059 5.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9199 -0.1343 5.8855 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3078 -0.0209 7.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -0.0202 7.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0200 -0.7487 8.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -0.2837 9.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9356 -0.9495 10.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -0.4642 10.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -2.2014 9.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 1.2473 9.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1395 1.7710 11.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 1.8925 9.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1356 3.3249 9.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 1.4321 7.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6149 1.5082 7.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 2.1116 5.8094 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0439 1.3137 4.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 1.8842 3.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2984 1.0405 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1787 1.6535 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 1.9549 3.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7200 2.5431 1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4051 2.7755 4.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7913 2.7460 3.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2176 2.2183 5.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9002 3.0750 6.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 0.5211 5.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6885 2.0468 5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 0.0351 6.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.2767 4.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2623 0.9523 3.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 1.0218 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 -0.3405 1.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6279 -1.0932 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -0.1373 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 0.6751 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 0.6210 -0.7446 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1705 2.0330 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 0.4395 -2.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4765 1.2761 -2.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -1.0429 -2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6023 -1.7623 -2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 -3.1426 -2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9796 -0.6379 -6.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7179 -1.8489 -7.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4138 -0.9369 -8.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 1.1724 -7.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 0.0211 -8.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 1.3162 -6.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 1.1830 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9942 0.7040 -3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 -0.5346 -4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -2.2089 -4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 0.2066 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -1.8910 -8.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 1.8650 -9.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 1.6771 -10.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 1.7494 -9.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 -0.5220 -11.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -1.9540 -10.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -1.1352 -10.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 0.2845 -11.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -2.6414 -12.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 0.7076 -14.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 0.3731 -15.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 0.9586 -13.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -2.0672 -15.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 -1.7784 -15.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -3.1060 -14.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 -3.3672 -5.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -3.6028 -4.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -3.7015 -4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -0.0655 -5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 -1.6463 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -1.3263 -6.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 -1.9625 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.3350 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -2.8012 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -3.5207 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -2.9408 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -3.2916 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.6392 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -2.9629 3.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -1.5750 4.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 -2.5584 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -2.8838 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -1.3534 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -1.9994 5.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 -2.2108 6.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 0.4194 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 -0.5497 6.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -0.5896 10.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -2.4866 9.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 1.5610 9.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 1.4664 11.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 1.6644 9.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 3.5235 10.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.1095 6.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 3.1143 5.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 2.8954 3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 0.8990 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 0.0416 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 1.9991 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 0.9457 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6764 2.7374 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1096 3.8312 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2689 3.1275 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 1.2340 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6094 2.7837 7.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 2.5014 5.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 2.5765 5.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 2.2456 6.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -1.0510 6.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 0.4051 6.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.3994 7.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 0.7952 3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 1.9829 4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 0.4536 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 1.4997 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 1.7207 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -0.4815 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -2.0264 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.3433 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 0.0919 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 1.0018 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 1.5926 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.2951 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 2.3894 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 0.8674 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 1.6311 -3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -1.7004 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -1.3067 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -3.6396 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
70 72 1 0
72 74 1 0
26 74 1 0
11 12 2 0
14 16 1 0
11 10 1 0
34 35 1 0
16 17 1 0
26 25 1 0
74 8 1 0
8 9 1 0
9 22 1 0
22 25 1 0
37 47 1 0
31 32 1 1
47 45 1 0
66 67 1 6
35 36 1 0
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60 61 1 6
34 33 1 0
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68 69 1 1
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72 73 1 0
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58 59 1 0
17 18 1 0
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40 42 1 0
74 75 1 1
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13 11 1 0
18 19 2 3
19 20 1 0
27 26 1 0
19 21 1 0
68 70 1 0
2 1 1 0
39 40 1 0
51 52 1 0
49 48 1 0
15 89 1 0
15 90 1 0
15 91 1 0
13 88 1 0
16 92 1 0
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17 95 1 0
18 96 1 0
44128 1 0
37124 1 6
43127 1 6
45129 1 1
46130 1 0
47131 1 6
39125 1 1
42126 1 0
34121 1 0
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35123 1 6
33119 1 0
33120 1 0
63149 1 6
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65152 1 0
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30115 1 6
28112 1 0
29113 1 0
29114 1 0
70160 1 1
72162 1 6
26111 1 1
8 86 1 1
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25109 1 0
25110 1 0
32116 1 0
32117 1 0
32118 1 0
67154 1 0
67155 1 0
67156 1 0
61143 1 0
61144 1 0
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21100 1 0
21101 1 0
21102 1 0
1 77 1 0
1 78 1 0
1 79 1 0
M END
PDB for NP0032527 (symplocososide S)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -7.093 -0.867 -7.546 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.031 0.216 -7.403 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.424 0.369 -5.998 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.463 0.433 -4.884 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.407 -0.720 -5.694 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.350 -1.809 -6.245 0.00 0.00 O+0 HETATM 7 O UNK 0 -3.553 -0.285 -4.721 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.488 -1.181 -4.297 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.193 -0.862 -5.095 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.382 -1.202 -6.491 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.788 -0.206 -7.318 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.983 0.956 -7.005 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.018 -0.804 -8.655 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.296 -0.130 -9.788 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.319 1.371 -9.914 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.603 -0.892 -11.064 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.075 -0.766 -11.476 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.370 -1.575 -12.711 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.513 -1.125 -13.973 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.352 0.307 -14.403 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.847 -2.075 -15.093 0.00 0.00 C+0 HETATM 22 C UNK 0 0.037 -1.648 -4.577 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.074 -3.162 -4.862 0.00 0.00 C+0 HETATM 24 C UNK 0 1.307 -1.143 -5.300 0.00 0.00 C+0 HETATM 25 C UNK 0 0.199 -1.383 -3.068 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.057 -1.722 -2.238 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.795 -1.520 -0.742 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.326 -2.566 -0.031 0.00 0.00 C+0 HETATM 29 C UNK 0 0.020 -2.558 1.430 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.076 -1.176 2.115 0.00 0.00 C+0 HETATM 31 C UNK 0 0.096 -1.214 3.700 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.957 -2.111 4.400 0.00 0.00 C+0 HETATM 33 C UNK 0 1.499 -1.809 4.024 0.00 0.00 C+0 HETATM 34 C UNK 0 1.952 -1.606 5.468 0.00 0.00 C+0 HETATM 35 C UNK 0 1.920 -0.134 5.886 0.00 0.00 C+0 HETATM 36 O UNK 0 2.308 -0.021 7.259 0.00 0.00 O+0 HETATM 37 C UNK 0 3.722 -0.020 7.468 0.00 0.00 C+0 HETATM 38 O UNK 0 4.020 -0.749 8.665 0.00 0.00 O+0 HETATM 39 C UNK 0 3.299 -0.284 9.810 0.00 0.00 C+0 HETATM 40 C UNK 0 1.936 -0.950 10.004 0.00 0.00 C+0 HETATM 41 O UNK 0 0.987 -0.464 10.606 0.00 0.00 O+0 HETATM 42 O UNK 0 1.857 -2.201 9.510 0.00 0.00 O+0 HETATM 43 C UNK 0 3.119 1.247 9.823 0.00 0.00 C+0 HETATM 44 O UNK 0 3.139 1.771 11.163 0.00 0.00 O+0 HETATM 45 C UNK 0 4.259 1.893 9.037 0.00 0.00 C+0 HETATM 46 O UNK 0 4.136 3.325 9.092 0.00 0.00 O+0 HETATM 47 C UNK 0 4.251 1.432 7.573 0.00 0.00 C+0 HETATM 48 O UNK 0 5.615 1.508 7.103 0.00 0.00 O+0 HETATM 49 C UNK 0 5.714 2.112 5.809 0.00 0.00 C+0 HETATM 50 O UNK 0 5.044 1.314 4.834 0.00 0.00 O+0 HETATM 51 C UNK 0 5.133 1.884 3.519 0.00 0.00 C+0 HETATM 52 C UNK 0 4.298 1.040 2.545 0.00 0.00 C+0 HETATM 53 O UNK 0 4.179 1.654 1.268 0.00 0.00 O+0 HETATM 54 C UNK 0 6.602 1.955 3.069 0.00 0.00 C+0 HETATM 55 O UNK 0 6.720 2.543 1.769 0.00 0.00 O+0 HETATM 56 C UNK 0 7.405 2.776 4.079 0.00 0.00 C+0 HETATM 57 O UNK 0 8.791 2.746 3.706 0.00 0.00 O+0 HETATM 58 C UNK 0 7.218 2.218 5.487 0.00 0.00 C+0 HETATM 59 O UNK 0 7.900 3.075 6.415 0.00 0.00 O+0 HETATM 60 C UNK 0 0.516 0.521 5.686 0.00 0.00 C+0 HETATM 61 C UNK 0 0.689 2.047 5.935 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.498 0.035 6.741 0.00 0.00 C+0 HETATM 63 C UNK 0 0.064 0.277 4.200 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.262 0.952 3.799 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.399 1.022 2.276 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.282 -0.341 1.534 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.628 -1.093 1.776 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.027 -0.137 -0.086 0.00 0.00 C+0 HETATM 69 C UNK 0 0.284 0.675 -0.340 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.238 0.621 -0.745 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.171 2.033 -0.487 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.423 0.440 -2.273 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.476 1.276 -2.946 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.362 -1.043 -2.738 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.602 -1.762 -2.114 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.653 -3.143 -2.456 0.00 0.00 O+0 HETATM 77 H UNK 0 -7.980 -0.638 -6.946 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.718 -1.849 -7.246 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.414 -0.937 -8.591 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.485 1.172 -7.694 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.231 0.021 -8.128 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.867 1.316 -6.012 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.229 1.183 -5.105 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.994 0.704 -3.932 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.954 -0.535 -4.733 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.779 -2.209 -4.542 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.970 0.207 -5.031 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.008 -1.891 -8.659 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.652 1.865 -9.203 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.976 1.677 -10.908 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.336 1.749 -9.772 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.952 -0.522 -11.867 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.352 -1.954 -10.943 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.719 -1.135 -10.668 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.350 0.285 -11.614 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.494 -2.641 -12.522 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.311 0.708 -14.745 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.636 0.373 -15.229 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.978 0.959 -13.609 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.053 -2.067 -15.847 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.786 -1.778 -15.573 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.964 -3.106 -14.744 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.081 -3.367 -5.938 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.983 -3.603 -4.444 0.00 0.00 H+0 HETATM 105 H UNK 0 0.778 -3.701 -4.434 0.00 0.00 H+0 HETATM 106 H UNK 0 1.445 -0.066 -5.152 0.00 0.00 H+0 HETATM 107 H UNK 0 2.203 -1.646 -4.919 0.00 0.00 H+0 HETATM 108 H UNK 0 1.258 -1.326 -6.379 0.00 0.00 H+0 HETATM 109 H UNK 0 1.051 -1.962 -2.688 0.00 0.00 H+0 HETATM 110 H UNK 0 0.477 -0.335 -2.934 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.199 -2.801 -2.381 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.153 -3.521 -0.526 0.00 0.00 H+0 HETATM 113 H UNK 0 1.042 -2.941 1.530 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.635 -3.292 1.906 0.00 0.00 H+0 HETATM 115 H UNK 0 0.825 -0.639 1.789 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.260 -2.963 3.789 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.864 -1.575 4.679 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.579 -2.558 5.322 0.00 0.00 H+0 HETATM 119 H UNK 0 1.515 -2.884 3.806 0.00 0.00 H+0 HETATM 120 H UNK 0 2.253 -1.353 3.370 0.00 0.00 H+0 HETATM 121 H UNK 0 2.971 -1.999 5.567 0.00 0.00 H+0 HETATM 122 H UNK 0 1.362 -2.211 6.164 0.00 0.00 H+0 HETATM 123 H UNK 0 2.636 0.419 5.266 0.00 0.00 H+0 HETATM 124 H UNK 0 4.239 -0.550 6.662 0.00 0.00 H+0 HETATM 125 H UNK 0 3.888 -0.590 10.684 0.00 0.00 H+0 HETATM 126 H UNK 0 0.939 -2.487 9.697 0.00 0.00 H+0 HETATM 127 H UNK 0 2.161 1.561 9.390 0.00 0.00 H+0 HETATM 128 H UNK 0 2.314 1.466 11.591 0.00 0.00 H+0 HETATM 129 H UNK 0 5.221 1.664 9.514 0.00 0.00 H+0 HETATM 130 H UNK 0 3.966 3.523 10.036 0.00 0.00 H+0 HETATM 131 H UNK 0 3.620 2.110 6.984 0.00 0.00 H+0 HETATM 132 H UNK 0 5.269 3.114 5.860 0.00 0.00 H+0 HETATM 133 H UNK 0 4.704 2.895 3.531 0.00 0.00 H+0 HETATM 134 H UNK 0 3.289 0.899 2.942 0.00 0.00 H+0 HETATM 135 H UNK 0 4.731 0.042 2.421 0.00 0.00 H+0 HETATM 136 H UNK 0 5.067 1.999 1.030 0.00 0.00 H+0 HETATM 137 H UNK 0 7.029 0.946 3.004 0.00 0.00 H+0 HETATM 138 H UNK 0 7.676 2.737 1.666 0.00 0.00 H+0 HETATM 139 H UNK 0 7.110 3.831 4.036 0.00 0.00 H+0 HETATM 140 H UNK 0 9.269 3.127 4.472 0.00 0.00 H+0 HETATM 141 H UNK 0 7.696 1.234 5.566 0.00 0.00 H+0 HETATM 142 H UNK 0 7.609 2.784 7.304 0.00 0.00 H+0 HETATM 143 H UNK 0 1.341 2.501 5.181 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.269 2.576 5.920 0.00 0.00 H+0 HETATM 145 H UNK 0 1.133 2.246 6.917 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.545 -1.051 6.819 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.506 0.405 6.530 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.232 0.399 7.741 0.00 0.00 H+0 HETATM 149 H UNK 0 0.835 0.795 3.606 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.299 1.983 4.165 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.130 0.454 4.238 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.359 1.500 2.042 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.632 1.721 1.938 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.495 -0.482 1.512 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.704 -2.026 1.213 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.785 -1.343 2.824 0.00 0.00 H+0 HETATM 157 H UNK 0 1.188 0.092 -0.133 0.00 0.00 H+0 HETATM 158 H UNK 0 0.372 1.002 -1.377 0.00 0.00 H+0 HETATM 159 H UNK 0 0.347 1.593 0.246 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.174 0.295 -0.293 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.580 2.389 -1.183 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.406 0.867 -2.514 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.922 1.631 -3.741 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.627 -1.700 -1.023 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.531 -1.307 -2.475 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.196 -3.640 -1.754 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 1 80 81 CONECT 3 5 2 4 82 CONECT 4 3 83 84 85 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 74 9 7 86 CONECT 9 8 22 10 87 CONECT 10 11 9 CONECT 11 12 10 13 CONECT 12 11 CONECT 13 14 11 88 CONECT 14 16 13 15 CONECT 15 14 89 90 91 CONECT 16 14 17 92 93 CONECT 17 16 18 94 95 CONECT 18 17 19 96 CONECT 19 18 20 21 CONECT 20 19 97 98 99 CONECT 21 19 100 101 102 CONECT 22 9 25 23 24 CONECT 23 22 103 104 105 CONECT 24 22 106 107 108 CONECT 25 26 22 109 110 CONECT 26 74 25 27 111 CONECT 27 28 68 26 CONECT 28 27 29 112 CONECT 29 30 28 113 114 CONECT 30 31 66 29 115 CONECT 31 32 33 63 30 CONECT 32 31 116 117 118 CONECT 33 34 31 119 120 CONECT 34 35 33 121 122 CONECT 35 34 36 60 123 CONECT 36 35 37 CONECT 37 47 38 36 124 CONECT 38 39 37 CONECT 39 43 38 40 125 CONECT 40 41 42 39 CONECT 41 40 CONECT 42 40 126 CONECT 43 45 39 44 127 CONECT 44 43 128 CONECT 45 47 43 46 129 CONECT 46 45 130 CONECT 47 37 45 48 131 CONECT 48 47 49 CONECT 49 58 50 48 132 CONECT 50 51 49 CONECT 51 54 50 52 133 CONECT 52 53 51 134 135 CONECT 53 52 136 CONECT 54 56 51 55 137 CONECT 55 54 138 CONECT 56 58 54 57 139 CONECT 57 56 140 CONECT 58 49 56 59 141 CONECT 59 58 142 CONECT 60 61 35 62 63 CONECT 61 60 143 144 145 CONECT 62 60 146 147 148 CONECT 63 60 31 64 149 CONECT 64 63 65 150 151 CONECT 65 64 66 152 153 CONECT 66 67 65 30 68 CONECT 67 66 154 155 156 CONECT 68 69 66 27 70 CONECT 69 68 157 158 159 CONECT 70 72 71 68 160 CONECT 71 70 161 CONECT 72 70 74 73 162 CONECT 73 72 163 CONECT 74 72 26 8 75 CONECT 75 74 76 164 165 CONECT 76 75 166 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 4 CONECT 86 8 CONECT 87 9 CONECT 88 13 CONECT 89 15 CONECT 90 15 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 20 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 21 CONECT 102 21 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 28 CONECT 113 29 CONECT 114 29 CONECT 115 30 CONECT 116 32 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 34 CONECT 123 35 CONECT 124 37 CONECT 125 39 CONECT 126 42 CONECT 127 43 CONECT 128 44 CONECT 129 45 CONECT 130 46 CONECT 131 47 CONECT 132 49 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 61 CONECT 144 61 CONECT 145 61 CONECT 146 62 CONECT 147 62 CONECT 148 62 CONECT 149 63 CONECT 150 64 CONECT 151 64 CONECT 152 65 CONECT 153 65 CONECT 154 67 CONECT 155 67 CONECT 156 67 CONECT 157 69 CONECT 158 69 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 75 CONECT 165 75 CONECT 166 76 MASTER 0 0 0 0 0 0 0 0 166 0 344 0 END SMILES for NP0032527 (symplocososide S)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032527 (symplocososide S)InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23+/t29-,31+,32-,33+,34-,35+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46+,47+,50+,51-,54+,55-,56+,57+/m1/s1 3D Structure for NP0032527 (symplocososide S) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H90O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1079.3280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1078.60763 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-{[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2R)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23+/t29-,31+,32-,33+,34-,35+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46+,47+,50+,51-,54+,55-,56+,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ORGUHEZYVWCXQM-MSXBMKOQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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