Showing NP-Card for Bispolide B1 (NP0007029)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:56:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bispolide B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bispolide B1 is found in Microbispora. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007029 (Bispolide B1)
Mrv1652307012119083D
181185 0 0 0 0 999 V2000
2.9419 -1.0921 4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 -1.7454 3.8402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3441 -0.5881 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -0.6479 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 0.2004 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -0.1135 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -1.3244 0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6724 -2.2182 0.9061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9728 -3.4457 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -1.0858 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7926 -1.9320 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4249 -1.7391 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -1.4489 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2887 -0.1608 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -2.3846 0.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1319 -1.8376 1.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 -1.6116 2.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 -0.6172 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2337 -0.8422 0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7583 0.3358 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4837 1.0673 1.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8142 1.2193 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3913 2.2918 1.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9068 2.1824 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8853 3.5490 0.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8934 4.5755 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4802 3.3370 0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7526 4.5217 0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 2.4165 1.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9086 2.9053 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3421 -2.0252 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7110 -2.2379 -0.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2369 -1.0992 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7859 -3.2115 0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9478 -4.0876 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0906 -2.8376 1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.0500 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 -1.0593 -2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -2.1810 -3.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.0952 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 1.1121 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 1.8617 -3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 3.1296 -2.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9753 2.8281 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 1.6403 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 0.6934 -4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -0.4320 -3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -0.9943 -2.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5038 -2.3998 -2.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6037 -3.1739 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -0.1110 -1.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -0.4732 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9647 -1.8076 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 -0.0889 -1.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2124 -0.5128 -3.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 1.2112 -1.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3775 1.5075 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4726 1.4884 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 0.6241 0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8549 1.2993 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9091 0.4565 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6840 0.1527 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6332 -1.3335 -1.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3866 -2.0158 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2996 -3.4078 -0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8433 -1.6351 -0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4289 -1.5517 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9763 -0.2982 -1.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3221 0.3249 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9510 0.5702 -0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 2.5953 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8534 2.3164 1.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1082 3.5110 2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6738 3.1148 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6832 4.5943 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 2.8520 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.0486 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 0.9732 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.8066 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 1.2056 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.5621 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -0.2090 5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -1.7742 5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -0.6864 4.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -2.4871 4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.2398 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -1.5260 3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 1.1929 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 0.6694 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -1.9937 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -2.6875 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -1.8255 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -3.9693 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 -3.2612 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 -4.1927 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -0.0265 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -2.9673 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -0.6421 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 -2.0673 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -2.3458 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -1.4131 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.4855 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -2.6520 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -3.3646 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1652 -0.7034 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4165 -0.5778 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5074 0.3256 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4825 -1.1297 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4510 0.5141 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1311 2.2583 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3922 2.0251 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2550 3.1347 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1581 1.3234 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5772 3.7906 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2721 5.3817 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5545 2.8317 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4340 4.6964 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6948 2.3239 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7684 3.8897 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6722 -1.8451 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4180 -2.3668 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7943 -3.1682 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 -1.4932 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4497 -0.3456 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0929 -0.6378 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.8720 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6516 -3.4872 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 -4.6252 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5370 -4.8689 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 -0.4398 -4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 1.6315 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 3.7997 -3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.7117 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 3.3952 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 1.7556 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 3.0202 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 2.4544 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 0.9175 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -1.0307 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -1.1199 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -2.5219 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -2.9349 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -3.7483 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -2.4751 -4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -3.9492 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 0.8673 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.2528 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -2.0545 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -1.7245 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -2.6155 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 -0.8349 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 0.2924 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 1.4680 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 2.0025 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 1.1109 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5721 0.4969 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -0.3032 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8386 1.5213 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2756 0.6995 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1636 -1.5651 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.7193 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0504 -1.6665 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -3.7492 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3936 -2.4007 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 -2.0044 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 -0.5208 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6220 0.0216 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2578 1.4300 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1162 -0.0160 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 3.3233 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 1.8731 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3283 1.5286 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 3.6638 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1100 3.4253 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1683 4.4240 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 2.6297 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4643 5.1188 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 5.0219 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 4.9082 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 2.1162 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 0.9941 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
19 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
10 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
60 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
51 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 3 1 0 0 0 0
36 16 1 0 0 0 0
76 57 1 0 0 0 0
29 21 1 0 0 0 0
70 62 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 1 0 0 0
11 97 1 1 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 1 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 1 0 0 0
21109 1 1 0 0 0
23110 1 1 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 6 0 0 0
26115 1 0 0 0 0
27116 1 6 0 0 0
28117 1 0 0 0 0
29118 1 6 0 0 0
30119 1 0 0 0 0
31120 1 6 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 6 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
48140 1 1 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 6 0 0 0
52147 1 1 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
53150 1 0 0 0 0
54151 1 1 0 0 0
55152 1 0 0 0 0
56153 1 0 0 0 0
56154 1 0 0 0 0
58155 1 0 0 0 0
59156 1 0 0 0 0
59157 1 0 0 0 0
60158 1 6 0 0 0
62159 1 6 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 1 0 0 0
65163 1 0 0 0 0
66164 1 6 0 0 0
67165 1 0 0 0 0
68166 1 6 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
71170 1 6 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
74176 1 1 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
80180 1 0 0 0 0
81181 1 0 0 0 0
M END
3D MOL for NP0007029 (Bispolide B1)
RDKit 3D
181185 0 0 0 0 0 0 0 0999 V2000
2.9419 -1.0921 4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 -1.7454 3.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -0.5881 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -0.6479 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 0.2004 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -0.1135 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -1.3244 0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6724 -2.2182 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -3.4457 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -1.0858 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7926 -1.9320 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4249 -1.7391 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -1.4489 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2887 -0.1608 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -2.3846 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1319 -1.8376 1.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 -1.6116 2.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 -0.6172 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2337 -0.8422 0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7583 0.3358 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4837 1.0673 1.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8142 1.2193 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3913 2.2918 1.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9068 2.1824 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8853 3.5490 0.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8934 4.5755 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4802 3.3370 0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7526 4.5217 0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 2.4165 1.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9086 2.9053 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3421 -2.0252 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7110 -2.2379 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2369 -1.0992 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7859 -3.2115 0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9478 -4.0876 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0906 -2.8376 1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.0500 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 -1.0593 -2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -2.1810 -3.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.0952 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 1.1121 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 1.8617 -3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 3.1296 -2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 2.8281 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 1.6403 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 0.6934 -4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -0.4320 -3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -0.9943 -2.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5038 -2.3998 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -3.1739 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -0.1110 -1.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -0.4732 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9647 -1.8076 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 -0.0889 -1.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2124 -0.5128 -3.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 1.2112 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 1.5075 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4726 1.4884 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 0.6241 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8549 1.2993 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9091 0.4565 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6840 0.1527 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6332 -1.3335 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3866 -2.0158 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2996 -3.4078 -0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8433 -1.6351 -0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4289 -1.5517 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9763 -0.2982 -1.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3221 0.3249 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9510 0.5702 -0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 2.5953 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8534 2.3164 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1082 3.5110 2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6738 3.1148 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6832 4.5943 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 2.8520 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.0486 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 0.9732 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.8066 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 1.2056 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.5621 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -0.2090 5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -1.7742 5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -0.6864 4.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -2.4871 4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.2398 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -1.5260 3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 1.1929 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 0.6694 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -1.9937 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -2.6875 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -1.8255 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -3.9693 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 -3.2612 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 -4.1927 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -0.0265 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -2.9673 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -0.6421 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 -2.0673 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -2.3458 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -1.4131 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.4855 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -2.6520 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -3.3646 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1652 -0.7034 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4165 -0.5778 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5074 0.3256 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4825 -1.1297 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4510 0.5141 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1311 2.2583 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3922 2.0251 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2550 3.1347 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1581 1.3234 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5772 3.7906 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2721 5.3817 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5545 2.8317 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4340 4.6964 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6948 2.3239 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7684 3.8897 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6722 -1.8451 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4180 -2.3668 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7943 -3.1682 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 -1.4932 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4497 -0.3456 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0929 -0.6378 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.8720 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6516 -3.4872 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 -4.6252 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5370 -4.8689 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 -0.4398 -4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 1.6315 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 3.7997 -3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.7117 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 3.3952 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 1.7556 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 3.0202 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 2.4544 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 0.9175 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -1.0307 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -1.1199 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -2.5219 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -2.9349 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -3.7483 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -2.4751 -4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -3.9492 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 0.8673 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.2528 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -2.0545 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -1.7245 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -2.6155 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 -0.8349 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 0.2924 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 1.4680 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 2.0025 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 1.1109 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5721 0.4969 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -0.3032 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8386 1.5213 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2756 0.6995 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1636 -1.5651 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.7193 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0504 -1.6665 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -3.7492 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3936 -2.4007 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 -2.0044 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 -0.5208 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6220 0.0216 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2578 1.4300 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1162 -0.0160 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 3.3233 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 1.8731 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3283 1.5286 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 3.6638 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1100 3.4253 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1683 4.4240 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 2.6297 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4643 5.1188 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 5.0219 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 4.9082 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 2.1162 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 0.9941 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 1
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
19 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
10 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 1
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
60 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
51 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 2 0
81 3 1 0
36 16 1 0
76 57 1 0
29 21 1 0
70 62 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
4 87 1 0
5 88 1 0
6 89 1 0
7 90 1 1
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
9 95 1 0
10 96 1 1
11 97 1 1
12 98 1 0
12 99 1 0
12100 1 0
13101 1 1
14102 1 0
15103 1 0
15104 1 0
17105 1 0
18106 1 0
18107 1 0
19108 1 1
21109 1 1
23110 1 1
24111 1 0
24112 1 0
24113 1 0
25114 1 6
26115 1 0
27116 1 6
28117 1 0
29118 1 6
30119 1 0
31120 1 6
32121 1 0
32122 1 0
33123 1 0
33124 1 0
33125 1 0
34126 1 6
35127 1 0
35128 1 0
35129 1 0
40130 1 0
41131 1 0
43132 1 0
43133 1 0
44134 1 0
44135 1 0
44136 1 0
45137 1 0
46138 1 0
47139 1 0
48140 1 1
49141 1 0
49142 1 0
50143 1 0
50144 1 0
50145 1 0
51146 1 6
52147 1 1
53148 1 0
53149 1 0
53150 1 0
54151 1 1
55152 1 0
56153 1 0
56154 1 0
58155 1 0
59156 1 0
59157 1 0
60158 1 6
62159 1 6
63160 1 0
63161 1 0
64162 1 1
65163 1 0
66164 1 6
67165 1 0
68166 1 6
69167 1 0
69168 1 0
69169 1 0
71170 1 6
72171 1 0
72172 1 0
73173 1 0
73174 1 0
73175 1 0
74176 1 1
75177 1 0
75178 1 0
75179 1 0
80180 1 0
81181 1 0
M END
3D SDF for NP0007029 (Bispolide B1)
Mrv1652307012119083D
181185 0 0 0 0 999 V2000
2.9419 -1.0921 4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 -1.7454 3.8402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3441 -0.5881 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -0.6479 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 0.2004 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -0.1135 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -1.3244 0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6724 -2.2182 0.9061 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9728 -3.4457 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -1.0858 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7926 -1.9320 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4249 -1.7391 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -1.4489 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2887 -0.1608 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -2.3846 0.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1319 -1.8376 1.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 -1.6116 2.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 -0.6172 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2337 -0.8422 0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7583 0.3358 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4837 1.0673 1.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8142 1.2193 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3913 2.2918 1.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9068 2.1824 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8853 3.5490 0.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8934 4.5755 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4802 3.3370 0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7526 4.5217 0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 2.4165 1.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9086 2.9053 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3421 -2.0252 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7110 -2.2379 -0.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2369 -1.0992 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7859 -3.2115 0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9478 -4.0876 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0906 -2.8376 1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.0500 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 -1.0593 -2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -2.1810 -3.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.0952 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 1.1121 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 1.8617 -3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 3.1296 -2.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9753 2.8281 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 1.6403 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 0.6934 -4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -0.4320 -3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -0.9943 -2.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5038 -2.3998 -2.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6037 -3.1739 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -0.1110 -1.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -0.4732 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9647 -1.8076 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 -0.0889 -1.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2124 -0.5128 -3.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 1.2112 -1.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3775 1.5075 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4726 1.4884 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 0.6241 0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8549 1.2993 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9091 0.4565 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6840 0.1527 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6332 -1.3335 -1.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3866 -2.0158 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2996 -3.4078 -0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8433 -1.6351 -0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4289 -1.5517 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9763 -0.2982 -1.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3221 0.3249 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9510 0.5702 -0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 2.5953 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8534 2.3164 1.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1082 3.5110 2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6738 3.1148 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6832 4.5943 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 2.8520 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.0486 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 0.9732 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.8066 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 1.2056 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.5621 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -0.2090 5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -1.7742 5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -0.6864 4.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -2.4871 4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.2398 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -1.5260 3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 1.1929 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 0.6694 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -1.9937 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -2.6875 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -1.8255 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -3.9693 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 -3.2612 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 -4.1927 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -0.0265 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -2.9673 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -0.6421 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 -2.0673 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -2.3458 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -1.4131 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.4855 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -2.6520 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -3.3646 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1652 -0.7034 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4165 -0.5778 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5074 0.3256 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4825 -1.1297 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4510 0.5141 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1311 2.2583 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3922 2.0251 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2550 3.1347 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1581 1.3234 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5772 3.7906 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2721 5.3817 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5545 2.8317 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4340 4.6964 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6948 2.3239 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7684 3.8897 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6722 -1.8451 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4180 -2.3668 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7943 -3.1682 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 -1.4932 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4497 -0.3456 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0929 -0.6378 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.8720 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6516 -3.4872 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 -4.6252 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5370 -4.8689 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 -0.4398 -4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 1.6315 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 3.7997 -3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.7117 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 3.3952 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 1.7556 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 3.0202 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 2.4544 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 0.9175 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -1.0307 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -1.1199 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -2.5219 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -2.9349 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -3.7483 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -2.4751 -4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -3.9492 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 0.8673 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.2528 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -2.0545 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -1.7245 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -2.6155 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 -0.8349 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 0.2924 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 1.4680 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 2.0025 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 1.1109 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5721 0.4969 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -0.3032 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8386 1.5213 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2756 0.6995 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1636 -1.5651 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.7193 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0504 -1.6665 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -3.7492 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3936 -2.4007 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 -2.0044 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 -0.5208 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6220 0.0216 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2578 1.4300 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1162 -0.0160 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 3.3233 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 1.8731 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3283 1.5286 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 3.6638 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1100 3.4253 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1683 4.4240 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 2.6297 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4643 5.1188 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 5.0219 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 4.9082 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 2.1162 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 0.9941 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
19 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
10 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
60 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
51 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 3 1 0 0 0 0
36 16 1 0 0 0 0
76 57 1 0 0 0 0
29 21 1 0 0 0 0
70 62 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 1 0 0 0
11 97 1 1 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 1 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 1 0 0 0
21109 1 1 0 0 0
23110 1 1 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 6 0 0 0
26115 1 0 0 0 0
27116 1 6 0 0 0
28117 1 0 0 0 0
29118 1 6 0 0 0
30119 1 0 0 0 0
31120 1 6 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 6 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
48140 1 1 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
51146 1 6 0 0 0
52147 1 1 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
53150 1 0 0 0 0
54151 1 1 0 0 0
55152 1 0 0 0 0
56153 1 0 0 0 0
56154 1 0 0 0 0
58155 1 0 0 0 0
59156 1 0 0 0 0
59157 1 0 0 0 0
60158 1 6 0 0 0
62159 1 6 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 1 0 0 0
65163 1 0 0 0 0
66164 1 6 0 0 0
67165 1 0 0 0 0
68166 1 6 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
71170 1 6 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
74176 1 1 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
80180 1 0 0 0 0
81181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007029
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@@]1([H])C([H])([H])C([H])([H])[H])/C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H])/C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H100O19/c1-13-40-21-19-23-42(15-3)58(34(7)47(64)30-61(72)32-49(44(17-5)36(9)80-61)76-53-29-46(63)54(68)38(11)74-53)78-51(66)27-25-41(14-2)22-20-24-43(16-4)59(79-52(67)28-26-40)35(8)48(65)31-62(73)33-50(45(18-6)37(10)81-62)77-60-57(71)56(70)55(69)39(12)75-60/h19-28,34-39,42-50,53-60,63-65,68-73H,13-18,29-33H2,1-12H3/b23-19-,24-20-,27-25-,28-26-,40-21-,41-22-/t34-,35+,36+,37-,38-,39+,42+,43-,44+,45+,46+,47-,48-,49-,50+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-/m0/s1
> <INCHI_KEY>
INCQULDVXZKQRX-MQAYGNTPSA-N
> <FORMULA>
C62H100O19
> <MOLECULAR_WEIGHT>
1149.463
> <EXACT_MASS>
1148.685881
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
127.45343495837687
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7Z,9R,10R,13Z,15Z,17Z,19S,20R)-10-[(2S)-4-[(2S,4S,5R,6R)-4-{[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3S)-4-[(2S,4R,5R,6S)-5-ethyl-2-hydroxy-6-methyl-4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
> <ALOGPS_LOGP>
4.11
> <JCHEM_LOGP>
8.069138423666669
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.974281655856249
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.49092355596159
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9294437175565573
> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995
> <JCHEM_REFRACTIVITY>
306.00730000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,9R,10R,13Z,15Z,17Z,19S,20R)-10-[(2S)-4-[(2S,4S,5R,6R)-4-{[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3S)-4-[(2S,4R,5R,6S)-5-ethyl-2-hydroxy-6-methyl-4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007029 (Bispolide B1)
RDKit 3D
181185 0 0 0 0 0 0 0 0999 V2000
2.9419 -1.0921 4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 -1.7454 3.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -0.5881 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 -0.6479 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 0.2004 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -0.1135 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8548 -1.3244 0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6724 -2.2182 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -3.4457 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -1.0858 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7926 -1.9320 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4249 -1.7391 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -1.4489 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2887 -0.1608 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -2.3846 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1319 -1.8376 1.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 -1.6116 2.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 -0.6172 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2337 -0.8422 0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7583 0.3358 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4837 1.0673 1.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8142 1.2193 0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3913 2.2918 1.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9068 2.1824 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8853 3.5490 0.8210 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8934 4.5755 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4802 3.3370 0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7526 4.5217 0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7825 2.4165 1.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9086 2.9053 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3421 -2.0252 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7110 -2.2379 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2369 -1.0992 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7859 -3.2115 0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9478 -4.0876 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0906 -2.8376 1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 -1.0500 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 -1.0593 -2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -2.1810 -3.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.0952 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 1.1121 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 1.8617 -3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 3.1296 -2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 2.8281 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 1.6403 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 0.6934 -4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -0.4320 -3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -0.9943 -2.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5038 -2.3998 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -3.1739 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -0.1110 -1.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -0.4732 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9647 -1.8076 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 -0.0889 -1.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2124 -0.5128 -3.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 1.2112 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 1.5075 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4726 1.4884 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 0.6241 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8549 1.2993 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9091 0.4565 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6840 0.1527 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6332 -1.3335 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3866 -2.0158 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2996 -3.4078 -0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8433 -1.6351 -0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4289 -1.5517 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9763 -0.2982 -1.0489 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3221 0.3249 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9510 0.5702 -0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 2.5953 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8534 2.3164 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1082 3.5110 2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6738 3.1148 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6832 4.5943 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8390 2.8520 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 0.0486 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 0.9732 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.8066 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 1.2056 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.5621 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -0.2090 5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -1.7742 5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -0.6864 4.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -2.4871 4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.2398 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -1.5260 3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2629 1.1929 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 0.6694 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 -1.9937 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -2.6875 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 -1.8255 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -3.9693 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 -3.2612 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 -4.1927 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -0.0265 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -2.9673 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -0.6421 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 -2.0673 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -2.3458 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -1.4131 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 0.4855 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -2.6520 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -3.3646 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1652 -0.7034 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4165 -0.5778 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5074 0.3256 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4825 -1.1297 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4510 0.5141 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1311 2.2583 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3922 2.0251 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2550 3.1347 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1581 1.3234 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5772 3.7906 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2721 5.3817 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5545 2.8317 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4340 4.6964 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6948 2.3239 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7684 3.8897 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6722 -1.8451 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4180 -2.3668 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7943 -3.1682 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 -1.4932 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4497 -0.3456 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0929 -0.6378 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1766 -3.8720 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6516 -3.4872 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4005 -4.6252 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5370 -4.8689 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 -0.4398 -4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 1.6315 -4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 3.7997 -3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 3.7117 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 3.3952 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 1.7556 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 3.0202 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 2.4544 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 0.9175 -5.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -1.0307 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -1.1199 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4968 -2.5219 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -2.9349 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 -3.7483 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -2.4751 -4.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -3.9492 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 0.8673 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9193 0.2528 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 -2.0545 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -1.7245 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -2.6155 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 -0.8349 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 0.2924 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 1.4680 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 2.0025 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 1.1109 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5721 0.4969 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -0.3032 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8386 1.5213 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2756 0.6995 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1636 -1.5651 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.7193 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0504 -1.6665 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -3.7492 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3936 -2.4007 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3121 -2.0044 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0273 -0.5208 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6220 0.0216 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2578 1.4300 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1162 -0.0160 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 3.3233 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8341 1.8731 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3283 1.5286 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 3.6638 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1100 3.4253 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1683 4.4240 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 2.6297 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4643 5.1188 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 5.0219 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 4.9082 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 2.1162 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 0.9941 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 1
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
19 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
10 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 1
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
60 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
51 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 2 0
81 3 1 0
36 16 1 0
76 57 1 0
29 21 1 0
70 62 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
4 87 1 0
5 88 1 0
6 89 1 0
7 90 1 1
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
9 95 1 0
10 96 1 1
11 97 1 1
12 98 1 0
12 99 1 0
12100 1 0
13101 1 1
14102 1 0
15103 1 0
15104 1 0
17105 1 0
18106 1 0
18107 1 0
19108 1 1
21109 1 1
23110 1 1
24111 1 0
24112 1 0
24113 1 0
25114 1 6
26115 1 0
27116 1 6
28117 1 0
29118 1 6
30119 1 0
31120 1 6
32121 1 0
32122 1 0
33123 1 0
33124 1 0
33125 1 0
34126 1 6
35127 1 0
35128 1 0
35129 1 0
40130 1 0
41131 1 0
43132 1 0
43133 1 0
44134 1 0
44135 1 0
44136 1 0
45137 1 0
46138 1 0
47139 1 0
48140 1 1
49141 1 0
49142 1 0
50143 1 0
50144 1 0
50145 1 0
51146 1 6
52147 1 1
53148 1 0
53149 1 0
53150 1 0
54151 1 1
55152 1 0
56153 1 0
56154 1 0
58155 1 0
59156 1 0
59157 1 0
60158 1 6
62159 1 6
63160 1 0
63161 1 0
64162 1 1
65163 1 0
66164 1 6
67165 1 0
68166 1 6
69167 1 0
69168 1 0
69169 1 0
71170 1 6
72171 1 0
72172 1 0
73173 1 0
73174 1 0
73175 1 0
74176 1 1
75177 1 0
75178 1 0
75179 1 0
80180 1 0
81181 1 0
M END
PDB for NP0007029 (Bispolide B1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.942 -1.092 4.957 0.00 0.00 C+0 HETATM 2 C UNK 0 2.155 -1.745 3.840 0.00 0.00 C+0 HETATM 3 C UNK 0 1.344 -0.588 3.225 0.00 0.00 C+0 HETATM 4 C UNK 0 0.017 -0.648 3.220 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.990 0.200 2.739 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.810 -0.114 1.721 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.855 -1.324 0.940 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.672 -2.218 0.906 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.973 -3.446 0.059 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.540 -1.086 -0.377 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.793 -1.932 -0.493 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.425 -1.739 -1.860 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.888 -1.449 0.471 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.289 -0.161 0.193 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.043 -2.385 0.580 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.132 -1.838 1.500 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.556 -1.612 2.737 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.678 -0.617 0.826 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.234 -0.842 0.731 0.00 0.00 C+0 HETATM 20 O UNK 0 -9.758 0.336 0.273 0.00 0.00 O+0 HETATM 21 C UNK 0 -10.484 1.067 1.216 0.00 0.00 C+0 HETATM 22 O UNK 0 -11.814 1.219 0.880 0.00 0.00 O+0 HETATM 23 C UNK 0 -12.391 2.292 1.506 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.907 2.182 1.359 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.885 3.549 0.821 0.00 0.00 C+0 HETATM 26 O UNK 0 -11.893 4.575 1.781 0.00 0.00 O+0 HETATM 27 C UNK 0 -10.480 3.337 0.310 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.753 4.522 0.248 0.00 0.00 O+0 HETATM 29 C UNK 0 -9.783 2.417 1.306 0.00 0.00 C+0 HETATM 30 O UNK 0 -9.909 2.905 2.588 0.00 0.00 O+0 HETATM 31 C UNK 0 -9.342 -2.025 -0.180 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.711 -2.238 -0.697 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.237 -1.099 -1.526 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.786 -3.212 0.592 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.948 -4.088 1.073 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.091 -2.838 1.706 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.694 -1.050 -1.439 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.781 -1.059 -2.786 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.381 -2.181 -3.341 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.226 -0.095 -3.751 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.771 1.112 -3.982 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.705 1.862 -3.373 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.138 3.130 -2.620 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.975 2.828 -1.420 0.00 0.00 C+0 HETATM 45 C UNK 0 0.612 1.640 -3.509 0.00 0.00 C+0 HETATM 46 C UNK 0 1.357 0.693 -4.226 0.00 0.00 C+0 HETATM 47 C UNK 0 1.957 -0.432 -3.928 0.00 0.00 C+0 HETATM 48 C UNK 0 1.961 -0.994 -2.565 0.00 0.00 C+0 HETATM 49 C UNK 0 2.504 -2.400 -2.613 0.00 0.00 C+0 HETATM 50 C UNK 0 1.604 -3.174 -3.600 0.00 0.00 C+0 HETATM 51 C UNK 0 2.562 -0.111 -1.516 0.00 0.00 C+0 HETATM 52 C UNK 0 3.890 -0.473 -0.937 0.00 0.00 C+0 HETATM 53 C UNK 0 3.965 -1.808 -0.221 0.00 0.00 C+0 HETATM 54 C UNK 0 5.081 -0.089 -1.697 0.00 0.00 C+0 HETATM 55 O UNK 0 5.212 -0.513 -3.004 0.00 0.00 O+0 HETATM 56 C UNK 0 5.762 1.211 -1.497 0.00 0.00 C+0 HETATM 57 C UNK 0 6.378 1.508 -0.184 0.00 0.00 C+0 HETATM 58 O UNK 0 5.473 1.488 0.842 0.00 0.00 O+0 HETATM 59 C UNK 0 7.562 0.624 0.175 0.00 0.00 C+0 HETATM 60 C UNK 0 8.855 1.299 -0.257 0.00 0.00 C+0 HETATM 61 O UNK 0 9.909 0.457 0.065 0.00 0.00 O+0 HETATM 62 C UNK 0 10.684 0.153 -1.065 0.00 0.00 C+0 HETATM 63 C UNK 0 10.633 -1.333 -1.271 0.00 0.00 C+0 HETATM 64 C UNK 0 11.387 -2.016 -0.167 0.00 0.00 C+0 HETATM 65 O UNK 0 11.300 -3.408 -0.304 0.00 0.00 O+0 HETATM 66 C UNK 0 12.843 -1.635 -0.340 0.00 0.00 C+0 HETATM 67 O UNK 0 13.429 -1.552 0.907 0.00 0.00 O+0 HETATM 68 C UNK 0 12.976 -0.298 -1.049 0.00 0.00 C+0 HETATM 69 C UNK 0 14.322 0.325 -0.680 0.00 0.00 C+0 HETATM 70 O UNK 0 11.951 0.570 -0.815 0.00 0.00 O+0 HETATM 71 C UNK 0 9.046 2.595 0.535 0.00 0.00 C+0 HETATM 72 C UNK 0 9.853 2.316 1.785 0.00 0.00 C+0 HETATM 73 C UNK 0 10.108 3.511 2.639 0.00 0.00 C+0 HETATM 74 C UNK 0 7.674 3.115 0.837 0.00 0.00 C+0 HETATM 75 C UNK 0 7.683 4.594 1.068 0.00 0.00 C+0 HETATM 76 O UNK 0 6.839 2.852 -0.252 0.00 0.00 O+0 HETATM 77 O UNK 0 1.674 0.049 -0.462 0.00 0.00 O+0 HETATM 78 C UNK 0 1.416 0.973 0.491 0.00 0.00 C+0 HETATM 79 O UNK 0 0.398 1.807 0.356 0.00 0.00 O+0 HETATM 80 C UNK 0 2.149 1.206 1.729 0.00 0.00 C+0 HETATM 81 C UNK 0 2.123 0.562 2.853 0.00 0.00 C+0 HETATM 82 H UNK 0 2.397 -0.209 5.378 0.00 0.00 H+0 HETATM 83 H UNK 0 3.121 -1.774 5.812 0.00 0.00 H+0 HETATM 84 H UNK 0 3.914 -0.686 4.595 0.00 0.00 H+0 HETATM 85 H UNK 0 1.490 -2.487 4.268 0.00 0.00 H+0 HETATM 86 H UNK 0 2.777 -2.240 3.091 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.290 -1.526 3.890 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.263 1.193 3.210 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.551 0.669 1.430 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.612 -1.994 1.535 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.564 -2.688 1.932 0.00 0.00 H+0 HETATM 92 H UNK 0 0.259 -1.825 0.536 0.00 0.00 H+0 HETATM 93 H UNK 0 0.027 -3.969 -0.048 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.321 -3.261 -0.938 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.582 -4.193 0.627 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.011 -0.027 -0.352 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.611 -2.967 -0.318 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.512 -0.642 -2.111 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.473 -2.067 -1.786 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.975 -2.346 -2.648 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.422 -1.413 1.527 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.108 0.486 0.923 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.546 -2.652 -0.345 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.660 -3.365 1.002 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.165 -0.703 2.839 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.417 -0.578 -0.274 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.507 0.326 1.349 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.482 -1.130 1.754 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.451 0.514 2.174 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.131 2.258 2.591 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.392 2.025 2.352 0.00 0.00 H+0 HETATM 112 H UNK 0 -14.255 3.135 0.926 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.158 1.323 0.708 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.577 3.791 -0.022 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.272 5.382 1.323 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.555 2.832 -0.690 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.434 4.696 -0.688 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.695 2.324 1.016 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.768 3.890 2.550 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.672 -1.845 -1.083 0.00 0.00 H+0 HETATM 121 H UNK 0 -11.418 -2.367 0.178 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.794 -3.168 -1.320 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.580 -1.493 -2.541 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.450 -0.346 -1.794 0.00 0.00 H+0 HETATM 125 H UNK 0 -12.093 -0.638 -1.032 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.177 -3.872 -0.059 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.652 -3.487 1.681 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.400 -4.625 0.240 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.537 -4.869 1.771 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.082 -0.440 -4.399 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.377 1.632 -4.806 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.667 3.800 -3.347 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.287 3.712 -2.273 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.657 3.395 -0.514 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.825 1.756 -1.192 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.053 3.020 -1.655 0.00 0.00 H+0 HETATM 137 H UNK 0 1.204 2.454 -2.958 0.00 0.00 H+0 HETATM 138 H UNK 0 1.584 0.918 -5.316 0.00 0.00 H+0 HETATM 139 H UNK 0 2.499 -1.031 -4.694 0.00 0.00 H+0 HETATM 140 H UNK 0 0.914 -1.120 -2.295 0.00 0.00 H+0 HETATM 141 H UNK 0 3.497 -2.522 -3.008 0.00 0.00 H+0 HETATM 142 H UNK 0 2.280 -2.935 -1.654 0.00 0.00 H+0 HETATM 143 H UNK 0 0.815 -3.748 -3.092 0.00 0.00 H+0 HETATM 144 H UNK 0 1.122 -2.475 -4.307 0.00 0.00 H+0 HETATM 145 H UNK 0 2.212 -3.949 -4.141 0.00 0.00 H+0 HETATM 146 H UNK 0 2.737 0.867 -2.019 0.00 0.00 H+0 HETATM 147 H UNK 0 3.919 0.253 -0.032 0.00 0.00 H+0 HETATM 148 H UNK 0 3.048 -2.054 0.320 0.00 0.00 H+0 HETATM 149 H UNK 0 4.724 -1.724 0.642 0.00 0.00 H+0 HETATM 150 H UNK 0 4.420 -2.615 -0.823 0.00 0.00 H+0 HETATM 151 H UNK 0 5.899 -0.835 -1.205 0.00 0.00 H+0 HETATM 152 H UNK 0 5.396 0.292 -3.553 0.00 0.00 H+0 HETATM 153 H UNK 0 6.443 1.468 -2.357 0.00 0.00 H+0 HETATM 154 H UNK 0 4.939 2.002 -1.622 0.00 0.00 H+0 HETATM 155 H UNK 0 5.811 1.111 1.691 0.00 0.00 H+0 HETATM 156 H UNK 0 7.572 0.497 1.260 0.00 0.00 H+0 HETATM 157 H UNK 0 7.503 -0.303 -0.401 0.00 0.00 H+0 HETATM 158 H UNK 0 8.839 1.521 -1.347 0.00 0.00 H+0 HETATM 159 H UNK 0 10.276 0.700 -1.954 0.00 0.00 H+0 HETATM 160 H UNK 0 11.164 -1.565 -2.227 0.00 0.00 H+0 HETATM 161 H UNK 0 9.603 -1.719 -1.373 0.00 0.00 H+0 HETATM 162 H UNK 0 11.050 -1.667 0.822 0.00 0.00 H+0 HETATM 163 H UNK 0 12.112 -3.749 -0.748 0.00 0.00 H+0 HETATM 164 H UNK 0 13.394 -2.401 -0.934 0.00 0.00 H+0 HETATM 165 H UNK 0 14.312 -2.004 0.935 0.00 0.00 H+0 HETATM 166 H UNK 0 13.027 -0.521 -2.136 0.00 0.00 H+0 HETATM 167 H UNK 0 14.622 0.022 0.367 0.00 0.00 H+0 HETATM 168 H UNK 0 14.258 1.430 -0.782 0.00 0.00 H+0 HETATM 169 H UNK 0 15.116 -0.016 -1.367 0.00 0.00 H+0 HETATM 170 H UNK 0 9.632 3.323 -0.076 0.00 0.00 H+0 HETATM 171 H UNK 0 10.834 1.873 1.471 0.00 0.00 H+0 HETATM 172 H UNK 0 9.328 1.529 2.392 0.00 0.00 H+0 HETATM 173 H UNK 0 9.318 3.664 3.421 0.00 0.00 H+0 HETATM 174 H UNK 0 11.110 3.425 3.146 0.00 0.00 H+0 HETATM 175 H UNK 0 10.168 4.424 2.022 0.00 0.00 H+0 HETATM 176 H UNK 0 7.298 2.630 1.755 0.00 0.00 H+0 HETATM 177 H UNK 0 8.464 5.119 0.468 0.00 0.00 H+0 HETATM 178 H UNK 0 6.716 5.022 0.681 0.00 0.00 H+0 HETATM 179 H UNK 0 7.761 4.908 2.110 0.00 0.00 H+0 HETATM 180 H UNK 0 2.840 2.116 1.737 0.00 0.00 H+0 HETATM 181 H UNK 0 2.847 0.994 3.639 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 81 CONECT 4 3 5 87 CONECT 5 4 6 88 CONECT 6 5 7 89 CONECT 7 6 8 10 90 CONECT 8 7 9 91 92 CONECT 9 8 93 94 95 CONECT 10 7 11 37 96 CONECT 11 10 12 13 97 CONECT 12 11 98 99 100 CONECT 13 11 14 15 101 CONECT 14 13 102 CONECT 15 13 16 103 104 CONECT 16 15 17 18 36 CONECT 17 16 105 CONECT 18 16 19 106 107 CONECT 19 18 20 31 108 CONECT 20 19 21 CONECT 21 20 22 29 109 CONECT 22 21 23 CONECT 23 22 24 25 110 CONECT 24 23 111 112 113 CONECT 25 23 26 27 114 CONECT 26 25 115 CONECT 27 25 28 29 116 CONECT 28 27 117 CONECT 29 27 30 21 118 CONECT 30 29 119 CONECT 31 19 32 34 120 CONECT 32 31 33 121 122 CONECT 33 32 123 124 125 CONECT 34 31 35 36 126 CONECT 35 34 127 128 129 CONECT 36 34 16 CONECT 37 10 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 130 CONECT 41 40 42 131 CONECT 42 41 43 45 CONECT 43 42 44 132 133 CONECT 44 43 134 135 136 CONECT 45 42 46 137 CONECT 46 45 47 138 CONECT 47 46 48 139 CONECT 48 47 49 51 140 CONECT 49 48 50 141 142 CONECT 50 49 143 144 145 CONECT 51 48 52 77 146 CONECT 52 51 53 54 147 CONECT 53 52 148 149 150 CONECT 54 52 55 56 151 CONECT 55 54 152 CONECT 56 54 57 153 154 CONECT 57 56 58 59 76 CONECT 58 57 155 CONECT 59 57 60 156 157 CONECT 60 59 61 71 158 CONECT 61 60 62 CONECT 62 61 63 70 159 CONECT 63 62 64 160 161 CONECT 64 63 65 66 162 CONECT 65 64 163 CONECT 66 64 67 68 164 CONECT 67 66 165 CONECT 68 66 69 70 166 CONECT 69 68 167 168 169 CONECT 70 68 62 CONECT 71 60 72 74 170 CONECT 72 71 73 171 172 CONECT 73 72 173 174 175 CONECT 74 71 75 76 176 CONECT 75 74 177 178 179 CONECT 76 74 57 CONECT 77 51 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 180 CONECT 81 80 3 181 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 4 CONECT 88 5 CONECT 89 6 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 21 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 26 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 33 CONECT 124 33 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 35 CONECT 129 35 CONECT 130 40 CONECT 131 41 CONECT 132 43 CONECT 133 43 CONECT 134 44 CONECT 135 44 CONECT 136 44 CONECT 137 45 CONECT 138 46 CONECT 139 47 CONECT 140 48 CONECT 141 49 CONECT 142 49 CONECT 143 50 CONECT 144 50 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 53 CONECT 151 54 CONECT 152 55 CONECT 153 56 CONECT 154 56 CONECT 155 58 CONECT 156 59 CONECT 157 59 CONECT 158 60 CONECT 159 62 CONECT 160 63 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 68 CONECT 167 69 CONECT 168 69 CONECT 169 69 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 73 CONECT 176 74 CONECT 177 75 CONECT 178 75 CONECT 179 75 CONECT 180 80 CONECT 181 81 MASTER 0 0 0 0 0 0 0 0 181 0 370 0 END SMILES for NP0007029 (Bispolide B1)[H]O[C@@]([H])(C([H])([H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@@]1([H])C([H])([H])C([H])([H])[H])/C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H])/C([H])([H])C([H])([H])[H] INCHI for NP0007029 (Bispolide B1)InChI=1S/C62H100O19/c1-13-40-21-19-23-42(15-3)58(34(7)47(64)30-61(72)32-49(44(17-5)36(9)80-61)76-53-29-46(63)54(68)38(11)74-53)78-51(66)27-25-41(14-2)22-20-24-43(16-4)59(79-52(67)28-26-40)35(8)48(65)31-62(73)33-50(45(18-6)37(10)81-62)77-60-57(71)56(70)55(69)39(12)75-60/h19-28,34-39,42-50,53-60,63-65,68-73H,13-18,29-33H2,1-12H3/b23-19-,24-20-,27-25-,28-26-,40-21-,41-22-/t34-,35+,36+,37-,38-,39+,42+,43-,44+,45+,46+,47-,48-,49-,50+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-/m0/s1 3D Structure for NP0007029 (Bispolide B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H100O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1149.4630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1148.68588 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7Z,9R,10R,13Z,15Z,17Z,19S,20R)-10-[(2S)-4-[(2S,4S,5R,6R)-4-{[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3S)-4-[(2S,4R,5R,6S)-5-ethyl-2-hydroxy-6-methyl-4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7Z,9R,10R,13Z,15Z,17Z,19S,20R)-10-[(2S)-4-[(2S,4S,5R,6R)-4-{[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3S)-4-[(2S,4R,5R,6S)-5-ethyl-2-hydroxy-6-methyl-4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1C(C)OC(O)(CC(O)C(C)C2OC(=O)\C=C/C(/CC)=C\C=C/C(CC)C(OC(=O)\C=C/C(/CC)=C\C=C/C2CC)C(C)C(O)CC2(O)CC(OC3OC(C)C(O)C(O)C3O)C(CC)C(C)O2)CC1OC1CC(O)C(O)C(C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H100O19/c1-13-40-21-19-23-42(15-3)58(34(7)47(64)30-61(72)32-49(44(17-5)36(9)80-61)76-53-29-46(63)54(68)38(11)74-53)78-51(66)27-25-41(14-2)22-20-24-43(16-4)59(79-52(67)28-26-40)35(8)48(65)31-62(73)33-50(45(18-6)37(10)81-62)77-60-57(71)56(70)55(69)39(12)75-60/h19-28,34-39,42-50,53-60,63-65,68-73H,13-18,29-33H2,1-12H3/b23-19-,24-20-,27-25-,28-26-,40-21-,41-22- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | INCQULDVXZKQRX-MQAYGNTPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
