Showing NP-Card for apodytine D (NP0040533)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:40:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | apodytine D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | apodytine D is found in Apodytes dimidiata. apodytine D was first documented in 2011 (Foubert, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040533 (apodytine D)
Mrv1652306212100403D
182190 0 0 0 0 999 V2000
-4.6810 -7.8097 7.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -7.7129 5.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -8.5605 4.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -6.5542 5.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -6.3481 3.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5077 -5.1002 3.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2931 -4.8662 1.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9305 -6.0045 0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4347 -6.2592 1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8507 -7.5457 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 -5.1114 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7017 -6.4282 2.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2256 -7.7322 3.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7899 -8.2831 4.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -7.7425 4.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 -9.6798 4.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3454 -10.7380 4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7530 -10.8174 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8527 -12.1038 4.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0428 -5.3115 3.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8168 -4.1252 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -4.5517 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -5.2096 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 -4.9102 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1911 -3.5602 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -3.2239 -0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3147 -4.3234 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 -3.1107 -1.5639 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5861 -2.5041 -2.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9120 -1.1340 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1804 -0.6828 -2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.1156 -3.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1437 -0.6828 -4.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 -0.5561 -3.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7812 -1.6821 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 -2.7698 -2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -1.4326 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 0.8552 -3.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0574 1.2687 -3.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 1.8477 -3.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8932 3.1489 -3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 4.1352 -3.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7796 3.9215 -4.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 4.7474 -5.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8604 4.7238 -4.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5063 5.3079 -6.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 6.1735 -5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6671 7.1595 -5.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 6.5798 -3.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2329 6.7338 -2.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 7.6874 -1.8538 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2165 8.9885 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 10.0312 -1.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9835 9.8977 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3316 10.0196 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 8.5246 0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8717 8.3265 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 7.3931 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5501 6.1622 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 5.5272 -3.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7997 5.9732 -3.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 1.4115 -3.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 2.1210 -4.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 2.4380 -3.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2158 1.3776 -3.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 1.4473 -4.9992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3618 1.0995 -6.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4446 0.9789 -7.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 2.7664 -5.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2990 3.3302 -6.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 3.8425 -4.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2425 5.1488 -4.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 3.8032 -4.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2136 4.8775 -3.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -1.1599 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2744 -1.7695 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 0.3074 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 1.1985 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -1.8145 0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5402 -1.8081 2.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9115 -2.0528 2.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5240 -3.3817 1.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8906 -4.5401 2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -3.3906 2.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7831 -2.0678 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -3.5062 3.7026 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9814 -3.8507 4.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7955 -2.6964 3.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -6.9703 7.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -8.7402 7.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -7.8192 7.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -7.2516 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -6.2162 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -3.9633 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 -6.9370 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -5.7651 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 -8.4095 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -7.7902 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7290 -7.4255 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -4.1249 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -5.0781 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3433 -5.2515 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7910 -6.4002 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -9.7203 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3973 -9.8575 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2360 -10.4733 4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8944 -11.0515 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1830 -9.8710 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5090 -11.5954 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5965 -12.0731 5.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -12.4228 4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -12.8662 4.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 -5.5467 4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2541 -3.3542 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -6.0300 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -4.9115 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -5.7493 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -2.8032 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -4.2078 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 -5.3286 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -4.3389 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -2.4913 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -4.0983 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -3.1813 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.4111 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -0.4302 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -0.3579 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 -0.7448 -4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 -2.2636 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 0.8732 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 2.2415 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 1.9253 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 4.0485 -4.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 4.2733 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2140 3.6911 -4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1863 5.2468 -4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0839 6.1831 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9070 6.1781 -5.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 7.6044 -4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 7.5567 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 7.6066 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 9.9957 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 10.9791 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 10.6917 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3242 9.7864 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 8.4671 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 8.7943 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 7.2665 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 6.1161 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 5.4618 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 5.3222 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 1.7381 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 2.5426 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 0.6463 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 0.1500 -6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 1.8653 -6.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 0.6378 -8.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 2.5737 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 2.5789 -7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 3.6880 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 5.0599 -5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 3.9759 -5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 5.6398 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.9120 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -2.7286 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.1093 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 0.5330 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -1.1418 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -0.8328 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -2.5394 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -1.1936 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -2.0079 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -5.4910 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -4.3185 3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -4.7152 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 -2.1074 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -1.8131 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -1.2192 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -4.2759 4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -2.5653 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -4.0425 5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 -1.9600 4.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
82 84 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
22 84 1 0 0 0 0
42 41 1 0 0 0 0
51 58 1 0 0 0 0
58 56 1 0 0 0 0
22 7 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 6 1 0 0 0 0
7 6 1 0 0 0 0
56 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
6 20 1 0 0 0 0
20 12 1 0 0 0 0
12 9 1 0 0 0 0
9 8 1 0 0 0 0
30 31 1 0 0 0 0
58 59 1 0 0 0 0
26 27 1 6 0 0 0
32 62 1 0 0 0 0
82 83 1 1 0 0 0
62 40 1 0 0 0 0
75 77 1 1 0 0 0
40 38 1 0 0 0 0
75 76 1 0 0 0 0
38 34 1 0 0 0 0
9 10 1 6 0 0 0
34 33 1 0 0 0 0
6 5 1 1 0 0 0
8 7 1 0 0 0 0
33 32 1 0 0 0 0
9 11 1 0 0 0 0
38 39 1 0 0 0 0
84 85 1 6 0 0 0
35 37 1 0 0 0 0
40 41 1 0 0 0 0
87 88 1 0 0 0 0
62 63 1 0 0 0 0
12 13 1 0 0 0 0
20 21 1 0 0 0 0
29 30 1 0 0 0 0
5 4 1 0 0 0 0
42 60 1 0 0 0 0
35 36 2 0 0 0 0
60 49 1 0 0 0 0
49 47 1 0 0 0 0
47 44 1 0 0 0 0
29 28 1 0 0 0 0
30 75 1 0 0 0 0
75 79 1 0 0 0 0
26 28 1 0 0 0 0
26 79 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
64 73 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
47 48 1 0 0 0 0
67 68 1 0 0 0 0
64 63 1 0 0 0 0
49 50 1 0 0 0 0
13 14 1 0 0 0 0
26 25 1 0 0 0 0
14 16 1 0 0 0 0
79 80 1 0 0 0 0
16 17 1 0 0 0 0
80 81 1 0 0 0 0
14 15 2 0 0 0 0
81 82 1 0 0 0 0
17 18 1 0 0 0 0
25 82 1 0 0 0 0
17 19 1 0 0 0 0
60 61 1 0 0 0 0
2 1 1 0 0 0 0
51 50 1 0 0 0 0
2 3 2 0 0 0 0
4 2 1 0 0 0 0
45 46 1 0 0 0 0
77 78 2 0 0 0 0
25 24 1 0 0 0 0
77167 1 0 0 0 0
44 45 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
66 67 1 0 0 0 0
57147 1 0 0 0 0
59149 1 0 0 0 0
51141 1 1 0 0 0
54144 1 1 0 0 0
55145 1 0 0 0 0
56146 1 1 0 0 0
58148 1 6 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
61151 1 0 0 0 0
42133 1 6 0 0 0
47138 1 6 0 0 0
48139 1 0 0 0 0
49140 1 6 0 0 0
60150 1 1 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
44134 1 6 0 0 0
46137 1 0 0 0 0
39131 1 0 0 0 0
32127 1 6 0 0 0
38130 1 1 0 0 0
40132 1 6 0 0 0
62152 1 1 0 0 0
34128 1 6 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 1 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
79168 1 6 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
81171 1 0 0 0 0
81172 1 0 0 0 0
25118 1 6 0 0 0
23115 1 0 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
86179 1 0 0 0 0
86180 1 0 0 0 0
87181 1 1 0 0 0
7 94 1 6 0 0 0
20113 1 1 0 0 0
12103 1 6 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
27121 1 0 0 0 0
83173 1 0 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
85178 1 0 0 0 0
37129 1 0 0 0 0
88182 1 0 0 0 0
21114 1 0 0 0 0
72161 1 0 0 0 0
74163 1 0 0 0 0
64153 1 1 0 0 0
69158 1 1 0 0 0
70159 1 0 0 0 0
71160 1 1 0 0 0
73162 1 6 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
66154 1 1 0 0 0
68157 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 1 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
M END
3D MOL for NP0040533 (apodytine D)
RDKit 3D
182190 0 0 0 0 0 0 0 0999 V2000
-4.6810 -7.8097 7.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -7.7129 5.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -8.5605 4.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -6.5542 5.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -6.3481 3.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -5.1002 3.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2931 -4.8662 1.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9305 -6.0045 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4347 -6.2592 1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8507 -7.5457 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 -5.1114 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7017 -6.4282 2.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2256 -7.7322 3.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7899 -8.2831 4.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -7.7425 4.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 -9.6798 4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3454 -10.7380 4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7530 -10.8174 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8527 -12.1038 4.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0428 -5.3115 3.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8168 -4.1252 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -4.5517 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -5.2096 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 -4.9102 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -3.5602 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -3.2239 -0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3147 -4.3234 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 -3.1107 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -2.5041 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -1.1340 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1804 -0.6828 -2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.1156 -3.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1437 -0.6828 -4.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 -0.5561 -3.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7812 -1.6821 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 -2.7698 -2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -1.4326 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 0.8552 -3.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0574 1.2687 -3.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 1.8477 -3.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8932 3.1489 -3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 4.1352 -3.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7796 3.9215 -4.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 4.7474 -5.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8604 4.7238 -4.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 5.3079 -6.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 6.1735 -5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6671 7.1595 -5.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 6.5798 -3.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2329 6.7338 -2.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 7.6874 -1.8538 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2165 8.9885 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 10.0312 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 9.8977 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3316 10.0196 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 8.5246 0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8717 8.3265 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 7.3931 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5501 6.1622 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 5.5272 -3.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7997 5.9732 -3.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 1.4115 -3.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 2.1210 -4.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 2.4380 -3.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2158 1.3776 -3.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 1.4473 -4.9992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3618 1.0995 -6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 0.9789 -7.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 2.7664 -5.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2990 3.3302 -6.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 3.8425 -4.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2425 5.1488 -4.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 3.8032 -4.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2136 4.8775 -3.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -1.1599 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2744 -1.7695 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 0.3074 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 1.1985 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -1.8145 0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5402 -1.8081 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 -2.0528 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 -3.3817 1.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8906 -4.5401 2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -3.3906 2.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7831 -2.0678 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -3.5062 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -3.8507 4.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7955 -2.6964 3.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -6.9703 7.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -8.7402 7.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -7.8192 7.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -7.2516 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -6.2162 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -3.9633 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 -6.9370 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -5.7651 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 -8.4095 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -7.7902 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7290 -7.4255 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -4.1249 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -5.0781 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3433 -5.2515 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7910 -6.4002 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -9.7203 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3973 -9.8575 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2360 -10.4733 4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8944 -11.0515 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1830 -9.8710 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5090 -11.5954 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5965 -12.0731 5.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -12.4228 4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -12.8662 4.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 -5.5467 4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2541 -3.3542 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -6.0300 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -4.9115 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -5.7493 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -2.8032 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -4.2078 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 -5.3286 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -4.3389 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -2.4913 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -4.0983 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -3.1813 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.4111 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -0.4302 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -0.3579 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 -0.7448 -4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 -2.2636 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 0.8732 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 2.2415 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 1.9253 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 4.0485 -4.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 4.2733 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2140 3.6911 -4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1863 5.2468 -4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0839 6.1831 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9070 6.1781 -5.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 7.6044 -4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 7.5567 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 7.6066 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 9.9957 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 10.9791 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 10.6917 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3242 9.7864 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 8.4671 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 8.7943 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 7.2665 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 6.1161 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 5.4618 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 5.3222 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 1.7381 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 2.5426 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 0.6463 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 0.1500 -6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 1.8653 -6.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 0.6378 -8.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 2.5737 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 2.5789 -7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 3.6880 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 5.0599 -5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 3.9759 -5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 5.6398 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.9120 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -2.7286 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.1093 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 0.5330 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -1.1418 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -0.8328 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -2.5394 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -1.1936 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -2.0079 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -5.4910 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -4.3185 3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -4.7152 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 -2.1074 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -1.8131 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -1.2192 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -4.2759 4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -2.5653 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -4.0425 5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 -1.9600 4.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
82 84 1 0
22 23 2 0
23 24 1 0
22 84 1 0
42 41 1 0
51 58 1 0
58 56 1 0
22 7 1 0
84 86 1 0
86 87 1 0
87 6 1 0
7 6 1 0
56 54 1 0
54 53 1 0
53 52 1 0
52 51 1 0
54 55 1 0
56 57 1 0
6 20 1 0
20 12 1 0
12 9 1 0
9 8 1 0
30 31 1 0
58 59 1 0
26 27 1 6
32 62 1 0
82 83 1 1
62 40 1 0
75 77 1 1
40 38 1 0
75 76 1 0
38 34 1 0
9 10 1 6
34 33 1 0
6 5 1 1
8 7 1 0
33 32 1 0
9 11 1 0
38 39 1 0
84 85 1 6
35 37 1 0
40 41 1 0
87 88 1 0
62 63 1 0
12 13 1 0
20 21 1 0
29 30 1 0
5 4 1 0
42 60 1 0
35 36 2 0
60 49 1 0
49 47 1 0
47 44 1 0
29 28 1 0
30 75 1 0
75 79 1 0
26 28 1 0
26 79 1 0
44 43 1 0
43 42 1 0
64 73 1 0
73 71 1 0
71 69 1 0
69 66 1 0
66 65 1 0
65 64 1 0
69 70 1 0
71 72 1 0
73 74 1 0
47 48 1 0
67 68 1 0
64 63 1 0
49 50 1 0
13 14 1 0
26 25 1 0
14 16 1 0
79 80 1 0
16 17 1 0
80 81 1 0
14 15 2 0
81 82 1 0
17 18 1 0
25 82 1 0
17 19 1 0
60 61 1 0
2 1 1 0
51 50 1 0
2 3 2 0
4 2 1 0
45 46 1 0
77 78 2 0
25 24 1 0
77167 1 0
44 45 1 0
34 35 1 0
32 31 1 0
66 67 1 0
57147 1 0
59149 1 0
51141 1 1
54144 1 1
55145 1 0
56146 1 1
58148 1 6
53142 1 0
53143 1 0
61151 1 0
42133 1 6
47138 1 6
48139 1 0
49140 1 6
60150 1 1
45135 1 0
45136 1 0
44134 1 6
46137 1 0
39131 1 0
32127 1 6
38130 1 1
40132 1 6
62152 1 1
34128 1 6
29124 1 0
29125 1 0
30126 1 1
28122 1 0
28123 1 0
79168 1 6
80169 1 0
80170 1 0
81171 1 0
81172 1 0
25118 1 6
23115 1 0
24116 1 0
24117 1 0
86179 1 0
86180 1 0
87181 1 1
7 94 1 6
20113 1 1
12103 1 6
8 95 1 0
8 96 1 0
27119 1 0
27120 1 0
27121 1 0
83173 1 0
83174 1 0
83175 1 0
76164 1 0
76165 1 0
76166 1 0
10 97 1 0
10 98 1 0
10 99 1 0
5 92 1 0
5 93 1 0
11100 1 0
11101 1 0
11102 1 0
85176 1 0
85177 1 0
85178 1 0
37129 1 0
88182 1 0
21114 1 0
72161 1 0
74163 1 0
64153 1 1
69158 1 1
70159 1 0
71160 1 1
73162 1 6
67155 1 0
67156 1 0
66154 1 1
68157 1 0
16104 1 0
16105 1 0
17106 1 1
18107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
19112 1 0
1 89 1 0
1 90 1 0
1 91 1 0
M END
3D SDF for NP0040533 (apodytine D)
Mrv1652306212100403D
182190 0 0 0 0 999 V2000
-4.6810 -7.8097 7.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -7.7129 5.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -8.5605 4.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -6.5542 5.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -6.3481 3.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5077 -5.1002 3.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2931 -4.8662 1.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9305 -6.0045 0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4347 -6.2592 1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8507 -7.5457 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 -5.1114 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7017 -6.4282 2.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2256 -7.7322 3.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7899 -8.2831 4.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -7.7425 4.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 -9.6798 4.3995 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3454 -10.7380 4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7530 -10.8174 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8527 -12.1038 4.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0428 -5.3115 3.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8168 -4.1252 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -4.5517 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -5.2096 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 -4.9102 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1911 -3.5602 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -3.2239 -0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3147 -4.3234 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 -3.1107 -1.5639 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5861 -2.5041 -2.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9120 -1.1340 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1804 -0.6828 -2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.1156 -3.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1437 -0.6828 -4.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 -0.5561 -3.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7812 -1.6821 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 -2.7698 -2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -1.4326 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 0.8552 -3.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0574 1.2687 -3.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 1.8477 -3.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8932 3.1489 -3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 4.1352 -3.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7796 3.9215 -4.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 4.7474 -5.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8604 4.7238 -4.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5063 5.3079 -6.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 6.1735 -5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6671 7.1595 -5.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 6.5798 -3.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2329 6.7338 -2.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 7.6874 -1.8538 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2165 8.9885 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 10.0312 -1.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9835 9.8977 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3316 10.0196 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 8.5246 0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8717 8.3265 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 7.3931 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5501 6.1622 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 5.5272 -3.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7997 5.9732 -3.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 1.4115 -3.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 2.1210 -4.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 2.4380 -3.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2158 1.3776 -3.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 1.4473 -4.9992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3618 1.0995 -6.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4446 0.9789 -7.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 2.7664 -5.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2990 3.3302 -6.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 3.8425 -4.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2425 5.1488 -4.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 3.8032 -4.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2136 4.8775 -3.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -1.1599 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2744 -1.7695 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 0.3074 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 1.1985 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -1.8145 0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5402 -1.8081 2.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9115 -2.0528 2.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5240 -3.3817 1.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8906 -4.5401 2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -3.3906 2.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7831 -2.0678 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -3.5062 3.7026 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9814 -3.8507 4.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7955 -2.6964 3.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -6.9703 7.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -8.7402 7.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -7.8192 7.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -7.2516 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -6.2162 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -3.9633 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 -6.9370 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -5.7651 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 -8.4095 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -7.7902 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7290 -7.4255 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -4.1249 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -5.0781 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3433 -5.2515 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7910 -6.4002 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -9.7203 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3973 -9.8575 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2360 -10.4733 4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8944 -11.0515 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1830 -9.8710 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5090 -11.5954 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5965 -12.0731 5.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -12.4228 4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -12.8662 4.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 -5.5467 4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2541 -3.3542 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -6.0300 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -4.9115 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -5.7493 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -2.8032 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -4.2078 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 -5.3286 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -4.3389 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -2.4913 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -4.0983 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -3.1813 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.4111 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -0.4302 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -0.3579 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 -0.7448 -4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 -2.2636 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 0.8732 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 2.2415 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 1.9253 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 4.0485 -4.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 4.2733 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2140 3.6911 -4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1863 5.2468 -4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0839 6.1831 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9070 6.1781 -5.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 7.6044 -4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 7.5567 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 7.6066 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 9.9957 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 10.9791 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 10.6917 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3242 9.7864 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 8.4671 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 8.7943 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 7.2665 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 6.1161 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 5.4618 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 5.3222 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 1.7381 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 2.5426 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 0.6463 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 0.1500 -6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 1.8653 -6.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 0.6378 -8.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 2.5737 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 2.5789 -7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 3.6880 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 5.0599 -5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 3.9759 -5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 5.6398 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.9120 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -2.7286 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.1093 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 0.5330 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -1.1418 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -0.8328 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -2.5394 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -1.1936 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -2.0079 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -5.4910 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -4.3185 3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -4.7152 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 -2.1074 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -1.8131 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -1.2192 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -4.2759 4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -2.5653 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -4.0425 5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 -1.9600 4.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
82 84 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
22 84 1 0 0 0 0
42 41 1 0 0 0 0
51 58 1 0 0 0 0
58 56 1 0 0 0 0
22 7 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 6 1 0 0 0 0
7 6 1 0 0 0 0
56 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
6 20 1 0 0 0 0
20 12 1 0 0 0 0
12 9 1 0 0 0 0
9 8 1 0 0 0 0
30 31 1 0 0 0 0
58 59 1 0 0 0 0
26 27 1 6 0 0 0
32 62 1 0 0 0 0
82 83 1 1 0 0 0
62 40 1 0 0 0 0
75 77 1 1 0 0 0
40 38 1 0 0 0 0
75 76 1 0 0 0 0
38 34 1 0 0 0 0
9 10 1 6 0 0 0
34 33 1 0 0 0 0
6 5 1 1 0 0 0
8 7 1 0 0 0 0
33 32 1 0 0 0 0
9 11 1 0 0 0 0
38 39 1 0 0 0 0
84 85 1 6 0 0 0
35 37 1 0 0 0 0
40 41 1 0 0 0 0
87 88 1 0 0 0 0
62 63 1 0 0 0 0
12 13 1 0 0 0 0
20 21 1 0 0 0 0
29 30 1 0 0 0 0
5 4 1 0 0 0 0
42 60 1 0 0 0 0
35 36 2 0 0 0 0
60 49 1 0 0 0 0
49 47 1 0 0 0 0
47 44 1 0 0 0 0
29 28 1 0 0 0 0
30 75 1 0 0 0 0
75 79 1 0 0 0 0
26 28 1 0 0 0 0
26 79 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
64 73 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
47 48 1 0 0 0 0
67 68 1 0 0 0 0
64 63 1 0 0 0 0
49 50 1 0 0 0 0
13 14 1 0 0 0 0
26 25 1 0 0 0 0
14 16 1 0 0 0 0
79 80 1 0 0 0 0
16 17 1 0 0 0 0
80 81 1 0 0 0 0
14 15 2 0 0 0 0
81 82 1 0 0 0 0
17 18 1 0 0 0 0
25 82 1 0 0 0 0
17 19 1 0 0 0 0
60 61 1 0 0 0 0
2 1 1 0 0 0 0
51 50 1 0 0 0 0
2 3 2 0 0 0 0
4 2 1 0 0 0 0
45 46 1 0 0 0 0
77 78 2 0 0 0 0
25 24 1 0 0 0 0
77167 1 0 0 0 0
44 45 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
66 67 1 0 0 0 0
57147 1 0 0 0 0
59149 1 0 0 0 0
51141 1 1 0 0 0
54144 1 1 0 0 0
55145 1 0 0 0 0
56146 1 1 0 0 0
58148 1 6 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
61151 1 0 0 0 0
42133 1 6 0 0 0
47138 1 6 0 0 0
48139 1 0 0 0 0
49140 1 6 0 0 0
60150 1 1 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
44134 1 6 0 0 0
46137 1 0 0 0 0
39131 1 0 0 0 0
32127 1 6 0 0 0
38130 1 1 0 0 0
40132 1 6 0 0 0
62152 1 1 0 0 0
34128 1 6 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 1 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
79168 1 6 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
81171 1 0 0 0 0
81172 1 0 0 0 0
25118 1 6 0 0 0
23115 1 0 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
86179 1 0 0 0 0
86180 1 0 0 0 0
87181 1 1 0 0 0
7 94 1 6 0 0 0
20113 1 1 0 0 0
12103 1 6 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
27121 1 0 0 0 0
83173 1 0 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
85178 1 0 0 0 0
37129 1 0 0 0 0
88182 1 0 0 0 0
21114 1 0 0 0 0
72161 1 0 0 0 0
74163 1 0 0 0 0
64153 1 1 0 0 0
69158 1 1 0 0 0
70159 1 0 0 0 0
71160 1 1 0 0 0
73162 1 6 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
66154 1 1 0 0 0
68157 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
17106 1 1 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040533
> <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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]5(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O28/c1-24(2)16-35(67)84-49-48(76)60(23-80-25(3)64)27(17-55(49,4)5)26-10-11-32-56(6)14-13-34(57(7,22-63)31(56)12-15-58(32,8)59(26,9)18-33(60)66)83-54-47(88-52-41(73)39(71)37(69)29(19-61)81-52)45(42(74)46(87-54)50(77)78)86-53-43(75)44(38(70)30(20-62)82-53)85-51-40(72)36(68)28(65)21-79-51/h10,22,24,27-34,36-49,51-54,61-62,65-66,68-76H,11-21,23H2,1-9H3,(H,77,78)/t27-,28+,29-,30-,31-,32-,33-,34+,36+,37+,38+,39+,40-,41-,42+,43-,44+,45+,46+,47-,48+,49+,51+,52+,53+,54-,56+,57+,58-,59-,60+/m1/s1
> <INCHI_KEY>
SUZWZZRGSVWBKQ-FLMVIFAOSA-N
> <FORMULA>
C60H94O28
> <MOLECULAR_WEIGHT>
1263.384
> <EXACT_MASS>
1262.593162387
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
131.01392622084967
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(3-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}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-2.0435309303333313
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.80679618850425
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2286764646715653
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867710902065
> <JCHEM_POLAR_SURFACE_AREA>
443.80000000000007
> <JCHEM_REFRACTIVITY>
294.3499
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(3-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040533 (apodytine D)
RDKit 3D
182190 0 0 0 0 0 0 0 0999 V2000
-4.6810 -7.8097 7.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -7.7129 5.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -8.5605 4.9762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -6.5542 5.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -6.3481 3.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -5.1002 3.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2931 -4.8662 1.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9305 -6.0045 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4347 -6.2592 1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8507 -7.5457 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 -5.1114 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7017 -6.4282 2.6746 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2256 -7.7322 3.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7899 -8.2831 4.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 -7.7425 4.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 -9.6798 4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3454 -10.7380 4.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7530 -10.8174 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8527 -12.1038 4.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0428 -5.3115 3.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8168 -4.1252 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -4.5517 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -5.2096 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 -4.9102 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -3.5602 0.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2944 -3.2239 -0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3147 -4.3234 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 -3.1107 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -2.5041 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -1.1340 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1804 -0.6828 -2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -0.1156 -3.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1437 -0.6828 -4.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 -0.5561 -3.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7812 -1.6821 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 -2.7698 -2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -1.4326 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 0.8552 -3.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0574 1.2687 -3.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 1.8477 -3.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8932 3.1489 -3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 4.1352 -3.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7796 3.9215 -4.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3303 4.7474 -5.1276 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8604 4.7238 -4.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 5.3079 -6.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 6.1735 -5.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6671 7.1595 -5.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 6.5798 -3.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2329 6.7338 -2.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 7.6874 -1.8538 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2165 8.9885 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 10.0312 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 9.8977 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3316 10.0196 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 8.5246 0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8717 8.3265 1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 7.3931 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5501 6.1622 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1251 5.5272 -3.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7997 5.9732 -3.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 1.4115 -3.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4134 2.1210 -4.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 2.4380 -3.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2158 1.3776 -3.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 1.4473 -4.9992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3618 1.0995 -6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 0.9789 -7.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 2.7664 -5.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2990 3.3302 -6.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 3.8425 -4.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2425 5.1488 -4.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 3.8032 -4.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2136 4.8775 -3.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -1.1599 0.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2744 -1.7695 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 0.3074 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 1.1985 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -1.8145 0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5402 -1.8081 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 -2.0528 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 -3.3817 1.9999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8906 -4.5401 2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -3.3906 2.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7831 -2.0678 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -3.5062 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -3.8507 4.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7955 -2.6964 3.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -6.9703 7.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -8.7402 7.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -7.8192 7.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -7.2516 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -6.2162 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -3.9633 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 -6.9370 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -5.7651 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 -8.4095 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9014 -7.7902 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7290 -7.4255 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -4.1249 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 -5.0781 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3433 -5.2515 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7910 -6.4002 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8811 -9.7203 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3973 -9.8575 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2360 -10.4733 4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8944 -11.0515 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1830 -9.8710 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5090 -11.5954 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5965 -12.0731 5.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -12.4228 4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6273 -12.8662 4.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 -5.5467 4.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2541 -3.3542 3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -6.0300 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -4.9115 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -5.7493 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -2.8032 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -4.2078 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 -5.3286 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -4.3389 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -2.4913 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -4.0983 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -3.1813 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.4111 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -0.4302 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -0.3579 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 -0.7448 -4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 -2.2636 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 0.8732 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 2.2415 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 1.9253 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 4.0485 -4.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 4.2733 -6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2140 3.6911 -4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1863 5.2468 -4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0839 6.1831 -6.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9070 6.1781 -5.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 7.6044 -4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 7.5567 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 7.6066 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 9.9957 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1445 10.9791 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 10.6917 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3242 9.7864 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 8.4671 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 8.7943 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 7.2665 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 6.1161 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 5.4618 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 5.3222 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 1.7381 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 2.5426 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 0.6463 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 0.1500 -6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 1.8653 -6.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 0.6378 -8.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 2.5737 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 2.5789 -7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 3.6880 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 5.0599 -5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 3.9759 -5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 5.6398 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -1.9120 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -2.7286 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.1093 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 0.5330 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -1.1418 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -0.8328 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -2.5394 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -1.1936 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -2.0079 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -5.4910 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -4.3185 3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -4.7152 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 -2.1074 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -1.8131 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -1.2192 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -4.2759 4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -2.5653 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -4.0425 5.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4176 -1.9600 4.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
82 84 1 0
22 23 2 0
23 24 1 0
22 84 1 0
42 41 1 0
51 58 1 0
58 56 1 0
22 7 1 0
84 86 1 0
86 87 1 0
87 6 1 0
7 6 1 0
56 54 1 0
54 53 1 0
53 52 1 0
52 51 1 0
54 55 1 0
56 57 1 0
6 20 1 0
20 12 1 0
12 9 1 0
9 8 1 0
30 31 1 0
58 59 1 0
26 27 1 6
32 62 1 0
82 83 1 1
62 40 1 0
75 77 1 1
40 38 1 0
75 76 1 0
38 34 1 0
9 10 1 6
34 33 1 0
6 5 1 1
8 7 1 0
33 32 1 0
9 11 1 0
38 39 1 0
84 85 1 6
35 37 1 0
40 41 1 0
87 88 1 0
62 63 1 0
12 13 1 0
20 21 1 0
29 30 1 0
5 4 1 0
42 60 1 0
35 36 2 0
60 49 1 0
49 47 1 0
47 44 1 0
29 28 1 0
30 75 1 0
75 79 1 0
26 28 1 0
26 79 1 0
44 43 1 0
43 42 1 0
64 73 1 0
73 71 1 0
71 69 1 0
69 66 1 0
66 65 1 0
65 64 1 0
69 70 1 0
71 72 1 0
73 74 1 0
47 48 1 0
67 68 1 0
64 63 1 0
49 50 1 0
13 14 1 0
26 25 1 0
14 16 1 0
79 80 1 0
16 17 1 0
80 81 1 0
14 15 2 0
81 82 1 0
17 18 1 0
25 82 1 0
17 19 1 0
60 61 1 0
2 1 1 0
51 50 1 0
2 3 2 0
4 2 1 0
45 46 1 0
77 78 2 0
25 24 1 0
77167 1 0
44 45 1 0
34 35 1 0
32 31 1 0
66 67 1 0
57147 1 0
59149 1 0
51141 1 1
54144 1 1
55145 1 0
56146 1 1
58148 1 6
53142 1 0
53143 1 0
61151 1 0
42133 1 6
47138 1 6
48139 1 0
49140 1 6
60150 1 1
45135 1 0
45136 1 0
44134 1 6
46137 1 0
39131 1 0
32127 1 6
38130 1 1
40132 1 6
62152 1 1
34128 1 6
29124 1 0
29125 1 0
30126 1 1
28122 1 0
28123 1 0
79168 1 6
80169 1 0
80170 1 0
81171 1 0
81172 1 0
25118 1 6
23115 1 0
24116 1 0
24117 1 0
86179 1 0
86180 1 0
87181 1 1
7 94 1 6
20113 1 1
12103 1 6
8 95 1 0
8 96 1 0
27119 1 0
27120 1 0
27121 1 0
83173 1 0
83174 1 0
83175 1 0
76164 1 0
76165 1 0
76166 1 0
10 97 1 0
10 98 1 0
10 99 1 0
5 92 1 0
5 93 1 0
11100 1 0
11101 1 0
11102 1 0
85176 1 0
85177 1 0
85178 1 0
37129 1 0
88182 1 0
21114 1 0
72161 1 0
74163 1 0
64153 1 1
69158 1 1
70159 1 0
71160 1 1
73162 1 6
67155 1 0
67156 1 0
66154 1 1
68157 1 0
16104 1 0
16105 1 0
17106 1 1
18107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
19112 1 0
1 89 1 0
1 90 1 0
1 91 1 0
M END
PDB for NP0040533 (apodytine D)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.681 -7.810 7.091 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.396 -7.713 5.625 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.800 -8.560 4.976 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.907 -6.554 5.127 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.696 -6.348 3.719 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.508 -5.100 3.242 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.293 -4.866 1.718 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.931 -6.005 0.871 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.435 -6.259 1.145 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.851 -7.546 0.390 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.279 -5.111 0.547 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.702 -6.428 2.675 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.226 -7.732 3.077 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.790 -8.283 4.184 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.614 -7.742 4.907 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.260 -9.680 4.399 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.345 -10.738 4.173 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.753 -10.817 2.700 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.853 -12.104 4.653 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.043 -5.311 3.527 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.817 -4.125 3.304 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.812 -4.552 1.389 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.131 -5.210 0.429 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.736 -4.910 -0.036 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.191 -3.560 0.468 0.00 0.00 C+0 HETATM 26 C UNK 0 0.294 -3.224 -0.008 0.00 0.00 C+0 HETATM 27 C UNK 0 1.315 -4.323 0.378 0.00 0.00 C+0 HETATM 28 C UNK 0 0.307 -3.111 -1.564 0.00 0.00 C+0 HETATM 29 C UNK 0 1.586 -2.504 -2.141 0.00 0.00 C+0 HETATM 30 C UNK 0 1.912 -1.134 -1.539 0.00 0.00 C+0 HETATM 31 O UNK 0 3.180 -0.683 -2.034 0.00 0.00 O+0 HETATM 32 C UNK 0 3.124 -0.116 -3.344 0.00 0.00 C+0 HETATM 33 O UNK 0 4.144 -0.683 -4.170 0.00 0.00 O+0 HETATM 34 C UNK 0 5.464 -0.556 -3.618 0.00 0.00 C+0 HETATM 35 C UNK 0 5.781 -1.682 -2.622 0.00 0.00 C+0 HETATM 36 O UNK 0 5.226 -2.770 -2.547 0.00 0.00 O+0 HETATM 37 O UNK 0 6.832 -1.433 -1.814 0.00 0.00 O+0 HETATM 38 C UNK 0 5.741 0.855 -3.059 0.00 0.00 C+0 HETATM 39 O UNK 0 7.057 1.269 -3.463 0.00 0.00 O+0 HETATM 40 C UNK 0 4.706 1.848 -3.602 0.00 0.00 C+0 HETATM 41 O UNK 0 4.893 3.149 -3.003 0.00 0.00 O+0 HETATM 42 C UNK 0 5.388 4.135 -3.910 0.00 0.00 C+0 HETATM 43 O UNK 0 6.780 3.922 -4.090 0.00 0.00 O+0 HETATM 44 C UNK 0 7.330 4.747 -5.128 0.00 0.00 C+0 HETATM 45 C UNK 0 8.860 4.724 -4.991 0.00 0.00 C+0 HETATM 46 O UNK 0 9.506 5.308 -6.119 0.00 0.00 O+0 HETATM 47 C UNK 0 6.719 6.173 -5.154 0.00 0.00 C+0 HETATM 48 O UNK 0 7.667 7.160 -5.594 0.00 0.00 O+0 HETATM 49 C UNK 0 6.127 6.580 -3.797 0.00 0.00 C+0 HETATM 50 O UNK 0 7.233 6.734 -2.888 0.00 0.00 O+0 HETATM 51 C UNK 0 6.967 7.687 -1.854 0.00 0.00 C+0 HETATM 52 O UNK 0 7.216 8.989 -2.397 0.00 0.00 O+0 HETATM 53 C UNK 0 6.988 10.031 -1.444 0.00 0.00 C+0 HETATM 54 C UNK 0 7.984 9.898 -0.294 0.00 0.00 C+0 HETATM 55 O UNK 0 9.332 10.020 -0.780 0.00 0.00 O+0 HETATM 56 C UNK 0 7.836 8.525 0.362 0.00 0.00 C+0 HETATM 57 O UNK 0 8.872 8.326 1.338 0.00 0.00 O+0 HETATM 58 C UNK 0 7.908 7.393 -0.668 0.00 0.00 C+0 HETATM 59 O UNK 0 7.550 6.162 -0.019 0.00 0.00 O+0 HETATM 60 C UNK 0 5.125 5.527 -3.288 0.00 0.00 C+0 HETATM 61 O UNK 0 3.800 5.973 -3.623 0.00 0.00 O+0 HETATM 62 C UNK 0 3.285 1.412 -3.230 0.00 0.00 C+0 HETATM 63 O UNK 0 2.413 2.121 -4.132 0.00 0.00 O+0 HETATM 64 C UNK 0 1.147 2.438 -3.551 0.00 0.00 C+0 HETATM 65 O UNK 0 0.216 1.378 -3.773 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.518 1.447 -4.999 0.00 0.00 C+0 HETATM 67 C UNK 0 0.362 1.099 -6.211 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.445 0.979 -7.384 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.328 2.766 -5.123 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.299 3.330 -6.446 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.823 3.842 -4.151 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.242 5.149 -4.580 0.00 0.00 O+0 HETATM 73 C UNK 0 0.699 3.803 -4.108 0.00 0.00 C+0 HETATM 74 O UNK 0 1.214 4.878 -3.299 0.00 0.00 O+0 HETATM 75 C UNK 0 1.964 -1.160 0.016 0.00 0.00 C+0 HETATM 76 C UNK 0 3.274 -1.770 0.545 0.00 0.00 C+0 HETATM 77 C UNK 0 1.968 0.307 0.467 0.00 0.00 C+0 HETATM 78 O UNK 0 1.304 1.198 -0.057 0.00 0.00 O+0 HETATM 79 C UNK 0 0.659 -1.815 0.574 0.00 0.00 C+0 HETATM 80 C UNK 0 0.540 -1.808 2.111 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.912 -2.053 2.528 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.524 -3.382 2.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.891 -4.540 2.829 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.157 -3.391 2.183 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.783 -2.068 1.640 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.520 -3.506 3.703 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.981 -3.851 4.026 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.795 -2.696 3.794 0.00 0.00 O+0 HETATM 89 H UNK 0 -4.217 -6.970 7.615 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.259 -8.740 7.482 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.761 -7.819 7.258 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.971 -7.252 3.171 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.622 -6.216 3.560 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.847 -3.963 1.437 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.375 -6.937 1.032 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.816 -5.765 -0.195 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.245 -8.409 0.685 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.901 -7.790 0.583 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.729 -7.426 -0.693 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.990 -4.125 0.914 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.176 -5.078 -0.545 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.343 -5.252 0.769 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.791 -6.400 2.821 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.881 -9.720 5.428 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.397 -9.857 3.746 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.236 -10.473 4.757 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.894 -11.052 2.062 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.183 -9.871 2.357 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.509 -11.595 2.549 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.596 -12.073 5.717 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.963 -12.423 4.098 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.627 -12.866 4.518 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.166 -5.547 4.590 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.254 -3.354 3.530 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.589 -6.030 -0.117 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.748 -4.912 -1.132 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.107 -5.749 0.274 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.793 -2.803 -0.052 0.00 0.00 H+0 HETATM 119 H UNK 0 1.712 -4.208 1.387 0.00 0.00 H+0 HETATM 120 H UNK 0 0.897 -5.329 0.298 0.00 0.00 H+0 HETATM 121 H UNK 0 2.186 -4.339 -0.279 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.537 -2.491 -1.895 0.00 0.00 H+0 HETATM 123 H UNK 0 0.161 -4.098 -2.018 0.00 0.00 H+0 HETATM 124 H UNK 0 2.438 -3.181 -2.023 0.00 0.00 H+0 HETATM 125 H UNK 0 1.465 -2.411 -3.227 0.00 0.00 H+0 HETATM 126 H UNK 0 1.132 -0.430 -1.858 0.00 0.00 H+0 HETATM 127 H UNK 0 2.178 -0.358 -3.837 0.00 0.00 H+0 HETATM 128 H UNK 0 6.145 -0.745 -4.458 0.00 0.00 H+0 HETATM 129 H UNK 0 6.941 -2.264 -1.308 0.00 0.00 H+0 HETATM 130 H UNK 0 5.734 0.873 -1.963 0.00 0.00 H+0 HETATM 131 H UNK 0 7.103 2.241 -3.340 0.00 0.00 H+0 HETATM 132 H UNK 0 4.808 1.925 -4.693 0.00 0.00 H+0 HETATM 133 H UNK 0 4.852 4.048 -4.865 0.00 0.00 H+0 HETATM 134 H UNK 0 7.087 4.273 -6.088 0.00 0.00 H+0 HETATM 135 H UNK 0 9.214 3.691 -4.899 0.00 0.00 H+0 HETATM 136 H UNK 0 9.186 5.247 -4.086 0.00 0.00 H+0 HETATM 137 H UNK 0 9.084 6.183 -6.252 0.00 0.00 H+0 HETATM 138 H UNK 0 5.907 6.178 -5.893 0.00 0.00 H+0 HETATM 139 H UNK 0 7.984 7.604 -4.779 0.00 0.00 H+0 HETATM 140 H UNK 0 5.641 7.557 -3.924 0.00 0.00 H+0 HETATM 141 H UNK 0 5.920 7.607 -1.530 0.00 0.00 H+0 HETATM 142 H UNK 0 5.950 9.996 -1.095 0.00 0.00 H+0 HETATM 143 H UNK 0 7.144 10.979 -1.968 0.00 0.00 H+0 HETATM 144 H UNK 0 7.842 10.692 0.446 0.00 0.00 H+0 HETATM 145 H UNK 0 9.324 9.786 -1.730 0.00 0.00 H+0 HETATM 146 H UNK 0 6.883 8.467 0.903 0.00 0.00 H+0 HETATM 147 H UNK 0 9.658 8.794 0.986 0.00 0.00 H+0 HETATM 148 H UNK 0 8.937 7.266 -1.027 0.00 0.00 H+0 HETATM 149 H UNK 0 8.115 6.116 0.778 0.00 0.00 H+0 HETATM 150 H UNK 0 5.168 5.462 -2.194 0.00 0.00 H+0 HETATM 151 H UNK 0 3.155 5.322 -3.265 0.00 0.00 H+0 HETATM 152 H UNK 0 3.084 1.738 -2.201 0.00 0.00 H+0 HETATM 153 H UNK 0 1.247 2.543 -2.465 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.266 0.646 -4.932 0.00 0.00 H+0 HETATM 155 H UNK 0 0.880 0.150 -6.040 0.00 0.00 H+0 HETATM 156 H UNK 0 1.121 1.865 -6.395 0.00 0.00 H+0 HETATM 157 H UNK 0 0.141 0.638 -8.086 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.385 2.574 -4.905 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.391 2.579 -7.074 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.229 3.688 -3.145 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.381 5.060 -5.549 0.00 0.00 H+0 HETATM 162 H UNK 0 1.113 3.976 -5.109 0.00 0.00 H+0 HETATM 163 H UNK 0 0.631 5.640 -3.504 0.00 0.00 H+0 HETATM 164 H UNK 0 3.247 -1.912 1.630 0.00 0.00 H+0 HETATM 165 H UNK 0 3.512 -2.729 0.083 0.00 0.00 H+0 HETATM 166 H UNK 0 4.128 -1.109 0.346 0.00 0.00 H+0 HETATM 167 H UNK 0 2.568 0.533 1.367 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.144 -1.142 0.227 0.00 0.00 H+0 HETATM 169 H UNK 0 0.836 -0.833 2.514 0.00 0.00 H+0 HETATM 170 H UNK 0 1.201 -2.539 2.583 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.478 -1.194 2.157 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.980 -2.008 3.621 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.412 -5.491 2.686 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.896 -4.319 3.902 0.00 0.00 H+0 HETATM 175 H UNK 0 0.155 -4.715 2.590 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.873 -2.107 1.566 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.431 -1.813 0.638 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.565 -1.219 2.297 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.921 -4.276 4.191 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.257 -2.565 4.203 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.060 -4.043 5.103 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.418 -1.960 4.311 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 4 92 93 CONECT 6 87 7 20 5 CONECT 7 22 6 8 94 CONECT 8 9 7 95 96 CONECT 9 12 8 10 11 CONECT 10 9 97 98 99 CONECT 11 9 100 101 102 CONECT 12 20 9 13 103 CONECT 13 12 14 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 17 104 105 CONECT 17 16 18 19 106 CONECT 18 17 107 108 109 CONECT 19 17 110 111 112 CONECT 20 6 12 21 113 CONECT 21 20 114 CONECT 22 23 84 7 CONECT 23 22 24 115 CONECT 24 23 25 116 117 CONECT 25 26 82 24 118 CONECT 26 27 28 79 25 CONECT 27 26 119 120 121 CONECT 28 29 26 122 123 CONECT 29 30 28 124 125 CONECT 30 31 29 75 126 CONECT 31 30 32 CONECT 32 62 33 31 127 CONECT 33 34 32 CONECT 34 38 33 35 128 CONECT 35 37 36 34 CONECT 36 35 CONECT 37 35 129 CONECT 38 40 34 39 130 CONECT 39 38 131 CONECT 40 62 38 41 132 CONECT 41 42 40 CONECT 42 41 60 43 133 CONECT 43 44 42 CONECT 44 47 43 45 134 CONECT 45 46 44 135 136 CONECT 46 45 137 CONECT 47 49 44 48 138 CONECT 48 47 139 CONECT 49 60 47 50 140 CONECT 50 49 51 CONECT 51 58 52 50 141 CONECT 52 53 51 CONECT 53 54 52 142 143 CONECT 54 56 53 55 144 CONECT 55 54 145 CONECT 56 58 54 57 146 CONECT 57 56 147 CONECT 58 51 56 59 148 CONECT 59 58 149 CONECT 60 42 49 61 150 CONECT 61 60 151 CONECT 62 32 40 63 152 CONECT 63 62 64 CONECT 64 73 65 63 153 CONECT 65 66 64 CONECT 66 69 65 67 154 CONECT 67 68 66 155 156 CONECT 68 67 157 CONECT 69 71 66 70 158 CONECT 70 69 159 CONECT 71 73 69 72 160 CONECT 72 71 161 CONECT 73 64 71 74 162 CONECT 74 73 163 CONECT 75 77 76 30 79 CONECT 76 75 164 165 166 CONECT 77 75 78 167 CONECT 78 77 CONECT 79 75 26 80 168 CONECT 80 79 81 169 170 CONECT 81 80 82 171 172 CONECT 82 84 83 81 25 CONECT 83 82 173 174 175 CONECT 84 82 22 86 85 CONECT 85 84 176 177 178 CONECT 86 84 87 179 180 CONECT 87 86 6 88 181 CONECT 88 87 182 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 5 CONECT 93 5 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 10 CONECT 98 10 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 27 CONECT 120 27 CONECT 121 27 CONECT 122 28 CONECT 123 28 CONECT 124 29 CONECT 125 29 CONECT 126 30 CONECT 127 32 CONECT 128 34 CONECT 129 37 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 42 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 51 CONECT 142 53 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 64 CONECT 154 66 CONECT 155 67 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 76 CONECT 165 76 CONECT 166 76 CONECT 167 77 CONECT 168 79 CONECT 169 80 CONECT 170 80 CONECT 171 81 CONECT 172 81 CONECT 173 83 CONECT 174 83 CONECT 175 83 CONECT 176 85 CONECT 177 85 CONECT 178 85 CONECT 179 86 CONECT 180 86 CONECT 181 87 CONECT 182 88 MASTER 0 0 0 0 0 0 0 0 182 0 380 0 END SMILES for NP0040533 (apodytine D)[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]5(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0040533 (apodytine D)InChI=1S/C60H94O28/c1-24(2)16-35(67)84-49-48(76)60(23-80-25(3)64)27(17-55(49,4)5)26-10-11-32-56(6)14-13-34(57(7,22-63)31(56)12-15-58(32,8)59(26,9)18-33(60)66)83-54-47(88-52-41(73)39(71)37(69)29(19-61)81-52)45(42(74)46(87-54)50(77)78)86-53-43(75)44(38(70)30(20-62)82-53)85-51-40(72)36(68)28(65)21-79-51/h10,22,24,27-34,36-49,51-54,61-62,65-66,68-76H,11-21,23H2,1-9H3,(H,77,78)/t27-,28+,29-,30-,31-,32-,33-,34+,36+,37+,38+,39+,40-,41-,42+,43-,44+,45+,46+,47-,48+,49+,51+,52+,53+,54-,56+,57+,58-,59-,60+/m1/s1 3D Structure for NP0040533 (apodytine D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H94O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1263.3840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1262.59316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(3-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}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(3-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]5(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H94O28/c1-24(2)16-35(67)84-49-48(76)60(23-80-25(3)64)27(17-55(49,4)5)26-10-11-32-56(6)14-13-34(57(7,22-63)31(56)12-15-58(32,8)59(26,9)18-33(60)66)83-54-47(88-52-41(73)39(71)37(69)29(19-61)81-52)45(42(74)46(87-54)50(77)78)86-53-43(75)44(38(70)30(20-62)82-53)85-51-40(72)36(68)28(65)21-79-51/h10,22,24,27-34,36-49,51-54,61-62,65-66,68-76H,11-21,23H2,1-9H3,(H,77,78)/t27-,28+,29-,30-,31-,32-,33-,34+,36+,37+,38+,39+,40-,41-,42+,43-,44+,45+,46+,47-,48+,49+,51+,52+,53+,54-,56+,57+,58-,59-,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SUZWZZRGSVWBKQ-FLMVIFAOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
