Showing NP-Card for clematochinenoside B (NP0035412)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:51:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035412 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | clematochinenoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | clematochinenoside B is found in Clematis chinensis. It was first documented in 2010 (Fu, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0035412 (clematochinenoside B)
Mrv1652306202120513D
302317 0 0 0 0 999 V2000
8.0247 -5.5219 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1848 -4.3665 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8349 -4.7668 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -5.0689 -1.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6946 -4.9978 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -6.2855 -0.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9357 -6.3307 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5142 -6.1625 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -5.2181 2.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4097 -5.6846 2.6451 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3323 -4.4779 3.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2848 -3.9105 4.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 -4.4705 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -4.4748 4.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4548 -3.7061 5.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4497 -2.1807 5.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0531 -1.5362 5.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3030 -1.6136 6.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -2.3286 4.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0972 -1.7062 4.1592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1960 -0.2211 4.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 0.5778 4.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 2.0169 5.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1541 3.0482 4.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1507 4.5122 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7259 5.4376 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 4.8651 4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 4.7200 6.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5076 3.7431 7.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3323 2.2387 6.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3913 1.5483 7.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.5768 8.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 0.9683 6.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 0.3575 7.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9817 -0.7305 6.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -0.4048 6.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1478 -1.3953 4.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0703 -2.7346 5.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.0509 5.6723 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2293 1.2899 4.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 2.0846 3.6546 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8010 3.4524 4.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 4.3012 2.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1456 5.7036 3.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3833 6.4716 2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 4.3187 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2824 5.2097 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 5.5369 -0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3823 4.5889 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.5580 -1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3662 3.4612 -2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 5.9211 -2.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7062 5.9490 -3.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8791 7.0111 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7872 8.2818 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 6.9578 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2547 7.3797 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 2.8714 1.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0670 2.7503 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0376 1.9132 2.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0724 0.5686 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2311 1.9694 6.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7366 3.2781 6.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 1.4194 8.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4191 0.8410 9.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 1.7163 7.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8976 0.9332 6.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1675 0.0301 5.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9924 0.1785 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -4.8747 3.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4822 -6.1250 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -3.8178 3.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0792 -2.6226 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 -7.5932 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -7.8281 -1.1247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5682 -7.7939 -2.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4317 -8.9334 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -6.5121 -2.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5607 -5.3960 -2.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -4.0674 -2.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1421 -4.6257 -3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 -2.7842 -1.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2296 -1.8290 -3.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -1.3621 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9316 -2.1107 -4.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -1.3518 -6.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3927 -0.2943 -5.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2369 -1.0187 -5.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -0.3695 -5.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0361 -0.9399 -4.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -0.6172 -4.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1398 -1.9205 -4.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6363 -2.7166 -6.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 0.4071 -5.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3220 1.6981 -5.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 2.8041 -5.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0921 3.4442 -6.8799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 4.1703 -6.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3195 3.5930 -6.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4414 4.3973 -6.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 4.2610 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 5.2061 -4.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 4.6489 -4.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5881 4.4990 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 5.4192 -2.0182 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2647 4.8049 -1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 3.6428 -0.6379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 2.3824 -1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5549 1.2839 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 0.0417 -1.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8516 -0.3839 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -1.7102 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5534 -2.0159 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.6763 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4727 -4.0423 -1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -2.3741 -1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0400 -2.6370 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -0.9604 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 -0.6147 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 0.4779 -0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4506 1.6615 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 2.7920 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9021 4.0458 -0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1082 5.2323 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 2.5399 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7345 3.6329 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 1.2526 1.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6542 0.9745 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.1007 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7116 -1.0840 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 3.5477 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5230 2.6934 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 4.9436 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3999 4.8558 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 5.9623 -0.8953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 7.1557 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 3.7583 -4.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5464 4.6007 -5.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.2033 -7.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4611 -0.4058 -8.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -0.6206 -6.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4908 -0.2762 -7.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.6878 -4.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9867 1.0182 -3.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 0.1394 -3.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5674 0.8553 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 -3.0937 -1.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5746 -1.9531 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -5.2490 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -5.8258 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 -6.4029 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5856 -4.1363 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -6.0790 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -7.0780 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -5.5304 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -4.3054 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -6.5181 3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -6.0561 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -4.7383 3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.7122 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -5.5503 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -4.3646 6.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -4.0197 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -5.4574 5.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 -4.0477 6.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -3.9803 6.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -1.7852 6.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -1.8991 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -1.0056 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -1.2870 6.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -2.6142 7.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -2.1427 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 -2.1445 4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 -1.9321 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 0.1923 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 2.1702 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 2.8653 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9197 4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 6.4915 4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 5.2970 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 5.2385 3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 4.6822 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 5.9229 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 4.2820 5.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 4.6098 6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 5.7456 6.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 3.9228 8.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 3.9955 7.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.1189 8.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 -0.6029 6.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -1.3045 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -1.2437 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -2.7020 6.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 1.2564 5.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 1.7322 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 3.9111 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 5.6214 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 6.2488 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 7.3143 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5372 4.6928 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2957 5.5089 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 4.2689 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 2.5040 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 3.6774 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 3.3410 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 6.1515 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 6.9090 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 6.9075 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7085 8.6084 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0101 7.6855 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 6.5782 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 2.5378 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8715 3.1576 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0065 2.0851 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7921 0.5674 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 2.1111 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 3.5434 5.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 2.2390 8.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5795 9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 1.0955 8.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 2.5585 7.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 1.6864 5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.3595 6.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -0.1473 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.3583 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 1.2183 3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -6.9894 4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -6.4133 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -5.9373 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -3.5745 3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -4.1891 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 -1.9698 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -7.0880 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -8.8162 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -7.8575 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -9.0232 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -6.5622 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -4.5881 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -3.8689 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 -3.9413 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 -2.2979 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 -1.5112 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -2.0745 -6.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.8872 -6.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 0.2872 -6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 0.6978 -5.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.1707 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -1.7082 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -2.5297 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -3.0964 -5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 0.3767 -6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 2.4545 -6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 5.1933 -6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 3.5030 -7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 2.5856 -6.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 4.5746 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 3.3059 -4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 6.0876 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 5.7024 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 6.2745 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 3.6900 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 2.1476 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 2.5481 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 0.2049 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -1.7455 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -3.0093 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -1.2757 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -1.9529 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.5438 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -4.5714 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -3.0938 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -1.9212 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.0275 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 0.6357 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 2.9708 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 3.9797 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 4.1463 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 5.0416 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 2.4473 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 3.2975 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 1.3803 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 0.0249 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.1162 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.7889 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 3.0907 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.8465 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 5.2834 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 5.6173 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 6.2646 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 6.9497 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 3.1467 -4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 5.0435 -4.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.1724 -7.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.2060 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -1.6894 -7.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -0.4973 -8.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 1.6340 -5.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 1.2846 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 0.2906 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 0.3537 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0850 -3.1579 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 -2.0822 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
82 83 1 0 0 0 0
133134 1 0 0 0 0
135136 1 0 0 0 0
120129 1 0 0 0 0
108109 1 0 0 0 0
52 54 1 0 0 0 0
54 56 1 0 0 0 0
56 48 1 0 0 0 0
48 49 1 0 0 0 0
7 6 1 0 0 0 0
6 78 1 0 0 0 0
78 76 1 0 0 0 0
76 75 1 0 0 0 0
75 74 1 0 0 0 0
74 7 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
6 5 1 0 0 0 0
10 9 1 0 0 0 0
49 50 1 0 0 0 0
50 52 1 0 0 0 0
48 47 1 0 0 0 0
10 11 1 0 0 0 0
9 70 1 0 0 0 0
70 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
54 55 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
129127 1 0 0 0 0
127125 1 0 0 0 0
125122 1 0 0 0 0
19 20 1 0 0 0 0
17 68 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
22 68 1 0 0 0 0
122121 1 0 0 0 0
121120 1 0 0 0 0
127128 1 0 0 0 0
129130 1 0 0 0 0
22 23 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
66 30 1 0 0 0 0
23 30 1 0 0 0 0
96137 1 0 0 0 0
137103 1 0 0 0 0
103101 1 0 0 0 0
101 98 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
98 97 1 0 0 0 0
68 69 1 6 0 0 0
97 96 1 0 0 0 0
25 26 1 6 0 0 0
30 31 1 1 0 0 0
9 8 1 0 0 0 0
101102 1 0 0 0 0
70 71 1 1 0 0 0
103104 1 0 0 0 0
12 13 1 1 0 0 0
137138 1 0 0 0 0
17 18 1 1 0 0 0
25 27 1 0 0 0 0
114116 1 0 0 0 0
31 33 1 0 0 0 0
99100 1 0 0 0 0
31 32 2 0 0 0 0
116118 1 0 0 0 0
143144 1 0 0 0 0
118110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112114 1 0 0 0 0
110109 1 0 0 0 0
84145 1 0 0 0 0
145143 1 0 0 0 0
89141 1 0 0 0 0
141139 1 0 0 0 0
139 94 1 0 0 0 0
94 91 1 0 0 0 0
91 90 1 0 0 0 0
90 89 1 0 0 0 0
94 95 1 0 0 0 0
139140 1 0 0 0 0
141142 1 0 0 0 0
143 87 1 0 0 0 0
92 93 1 0 0 0 0
87 86 1 0 0 0 0
86 85 1 0 0 0 0
85 84 1 0 0 0 0
87 88 1 0 0 0 0
145146 1 0 0 0 0
84 83 1 0 0 0 0
116117 1 0 0 0 0
123124 1 0 0 0 0
120119 1 0 0 0 0
41 60 1 0 0 0 0
60 58 1 0 0 0 0
58 46 1 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
46 47 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
105135 1 0 0 0 0
44 45 1 0 0 0 0
135133 1 0 0 0 0
133131 1 0 0 0 0
131107 1 0 0 0 0
107106 1 0 0 0 0
106105 1 0 0 0 0
131132 1 0 0 0 0
147 82 1 0 0 0 0
82 80 1 0 0 0 0
80 4 1 0 0 0 0
34 64 1 0 0 0 0
64 62 1 0 0 0 0
62 39 1 0 0 0 0
39 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
39 40 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
4 3 1 0 0 0 0
37 38 1 0 0 0 0
3 2 1 0 0 0 0
70 72 1 0 0 0 0
2147 1 0 0 0 0
72 73 1 0 0 0 0
4 5 1 0 0 0 0
125126 1 0 0 0 0
122123 1 0 0 0 0
107108 1 0 0 0 0
105104 1 0 0 0 0
114115 1 0 0 0 0
112113 1 0 0 0 0
118119 1 0 0 0 0
52 53 1 0 0 0 0
50 51 1 0 0 0 0
56 57 1 0 0 0 0
98 99 1 0 0 0 0
96 95 1 0 0 0 0
147148 1 0 0 0 0
2 1 1 0 0 0 0
80 81 1 0 0 0 0
7 8 1 0 0 0 0
89 88 1 0 0 0 0
91 92 1 0 0 0 0
41 40 1 0 0 0 0
43 44 1 0 0 0 0
34 33 1 0 0 0 0
36 37 1 0 0 0 0
120274 1 1 0 0 0
125279 1 6 0 0 0
127281 1 1 0 0 0
128282 1 0 0 0 0
129283 1 6 0 0 0
130284 1 0 0 0 0
123276 1 0 0 0 0
123277 1 0 0 0 0
122275 1 1 0 0 0
124278 1 0 0 0 0
132286 1 0 0 0 0
105260 1 6 0 0 0
131285 1 6 0 0 0
133287 1 1 0 0 0
134288 1 0 0 0 0
135289 1 6 0 0 0
136290 1 0 0 0 0
108262 1 0 0 0 0
108263 1 0 0 0 0
107261 1 1 0 0 0
115270 1 0 0 0 0
114269 1 6 0 0 0
110264 1 6 0 0 0
113266 1 0 0 0 0
113267 1 0 0 0 0
113268 1 0 0 0 0
112265 1 1 0 0 0
118273 1 1 0 0 0
116271 1 1 0 0 0
117272 1 0 0 0 0
138292 1 0 0 0 0
57211 1 0 0 0 0
53207 1 0 0 0 0
52206 1 6 0 0 0
48201 1 1 0 0 0
51203 1 0 0 0 0
51204 1 0 0 0 0
51205 1 0 0 0 0
50202 1 1 0 0 0
56210 1 1 0 0 0
54208 1 1 0 0 0
55209 1 0 0 0 0
96252 1 6 0 0 0
101257 1 1 0 0 0
102258 1 0 0 0 0
103259 1 1 0 0 0
137291 1 1 0 0 0
99254 1 0 0 0 0
99255 1 0 0 0 0
98253 1 6 0 0 0
100256 1 0 0 0 0
84242 1 1 0 0 0
87245 1 6 0 0 0
143297 1 6 0 0 0
145299 1 6 0 0 0
146300 1 0 0 0 0
86243 1 0 0 0 0
86244 1 0 0 0 0
81240 1 0 0 0 0
148302 1 0 0 0 0
147301 1 6 0 0 0
4153 1 6 0 0 0
1149 1 0 0 0 0
1150 1 0 0 0 0
1151 1 0 0 0 0
2152 1 1 0 0 0
80239 1 6 0 0 0
82241 1 1 0 0 0
7155 1 6 0 0 0
76235 1 6 0 0 0
77236 1 0 0 0 0
78237 1 6 0 0 0
79238 1 0 0 0 0
6154 1 1 0 0 0
75233 1 0 0 0 0
75234 1 0 0 0 0
10157 1 0 0 0 0
10158 1 0 0 0 0
9156 1 6 0 0 0
11159 1 0 0 0 0
11160 1 0 0 0 0
14164 1 1 0 0 0
15165 1 0 0 0 0
15166 1 0 0 0 0
16167 1 0 0 0 0
16168 1 0 0 0 0
19172 1 6 0 0 0
21175 1 0 0 0 0
20173 1 0 0 0 0
20174 1 0 0 0 0
67222 1 0 0 0 0
67223 1 0 0 0 0
66220 1 0 0 0 0
66221 1 0 0 0 0
23176 1 1 0 0 0
29187 1 0 0 0 0
29188 1 0 0 0 0
28185 1 0 0 0 0
28186 1 0 0 0 0
24177 1 0 0 0 0
24178 1 0 0 0 0
69224 1 0 0 0 0
69225 1 0 0 0 0
69226 1 0 0 0 0
26179 1 0 0 0 0
26180 1 0 0 0 0
26181 1 0 0 0 0
71227 1 0 0 0 0
71228 1 0 0 0 0
71229 1 0 0 0 0
13161 1 0 0 0 0
13162 1 0 0 0 0
13163 1 0 0 0 0
18169 1 0 0 0 0
18170 1 0 0 0 0
18171 1 0 0 0 0
27182 1 0 0 0 0
27183 1 0 0 0 0
27184 1 0 0 0 0
144298 1 0 0 0 0
89246 1 1 0 0 0
94251 1 6 0 0 0
139293 1 6 0 0 0
140294 1 0 0 0 0
141295 1 1 0 0 0
142296 1 0 0 0 0
92248 1 0 0 0 0
92249 1 0 0 0 0
91247 1 1 0 0 0
93250 1 0 0 0 0
41195 1 6 0 0 0
46200 1 1 0 0 0
58212 1 6 0 0 0
59213 1 0 0 0 0
60214 1 1 0 0 0
61215 1 0 0 0 0
44197 1 0 0 0 0
44198 1 0 0 0 0
43196 1 6 0 0 0
45199 1 0 0 0 0
34189 1 1 0 0 0
39194 1 6 0 0 0
62216 1 1 0 0 0
63217 1 0 0 0 0
64218 1 1 0 0 0
65219 1 0 0 0 0
37191 1 0 0 0 0
37192 1 0 0 0 0
36190 1 1 0 0 0
38193 1 0 0 0 0
72230 1 0 0 0 0
72231 1 0 0 0 0
73232 1 0 0 0 0
126280 1 0 0 0 0
M END
3D MOL for NP0035412 (clematochinenoside B)
RDKit 3D
302317 0 0 0 0 0 0 0 0999 V2000
8.0247 -5.5219 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1848 -4.3665 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8349 -4.7668 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -5.0689 -1.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6946 -4.9978 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -6.2855 -0.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9357 -6.3307 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5142 -6.1625 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -5.2181 2.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4097 -5.6846 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.4779 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -3.9105 4.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 -4.4705 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -4.4748 4.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4548 -3.7061 5.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 -2.1807 5.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 -1.5362 5.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3030 -1.6136 6.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -2.3286 4.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0972 -1.7062 4.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -0.2211 4.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 0.5778 4.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 2.0169 5.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1541 3.0482 4.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 4.5122 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7259 5.4376 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 4.8651 4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 4.7200 6.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 3.7431 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 2.2387 6.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3913 1.5483 7.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.5768 8.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 0.9683 6.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 0.3575 7.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9817 -0.7305 6.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -0.4048 6.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1478 -1.3953 4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -2.7346 5.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.0509 5.6723 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2293 1.2899 4.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 2.0846 3.6546 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8010 3.4524 4.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 4.3012 2.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1456 5.7036 3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 6.4716 2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 4.3187 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2824 5.2097 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 5.5369 -0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3823 4.5889 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.5580 -1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3662 3.4612 -2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 5.9211 -2.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7062 5.9490 -3.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8791 7.0111 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7872 8.2818 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 6.9578 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2547 7.3797 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 2.8714 1.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0670 2.7503 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0376 1.9132 2.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0724 0.5686 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2311 1.9694 6.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7366 3.2781 6.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 1.4194 8.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4191 0.8410 9.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 1.7163 7.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 0.9332 6.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 0.0301 5.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9924 0.1785 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -4.8747 3.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4822 -6.1250 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -3.8178 3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -2.6226 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 -7.5932 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -7.8281 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -7.7939 -2.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4317 -8.9334 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -6.5121 -2.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5607 -5.3960 -2.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -4.0674 -2.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1421 -4.6257 -3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 -2.7842 -1.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2296 -1.8290 -3.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -1.3621 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9316 -2.1107 -4.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -1.3518 -6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 -0.2943 -5.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2369 -1.0187 -5.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -0.3695 -5.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0361 -0.9399 -4.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -0.6172 -4.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1398 -1.9205 -4.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -2.7166 -6.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 0.4071 -5.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3220 1.6981 -5.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 2.8041 -5.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0921 3.4442 -6.8799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 4.1703 -6.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3195 3.5930 -6.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 4.3973 -6.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 4.2610 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 5.2061 -4.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 4.6489 -4.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5881 4.4990 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 5.4192 -2.0182 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2647 4.8049 -1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 3.6428 -0.6379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 2.3824 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 1.2839 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 0.0417 -1.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8516 -0.3839 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -1.7102 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5534 -2.0159 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.6763 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4727 -4.0423 -1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -2.3741 -1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0400 -2.6370 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -0.9604 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 -0.6147 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 0.4779 -0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4506 1.6615 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 2.7920 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9021 4.0458 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 5.2323 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 2.5399 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7345 3.6329 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 1.2526 1.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6542 0.9745 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.1007 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7116 -1.0840 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 3.5477 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5230 2.6934 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 4.9436 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3999 4.8558 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 5.9623 -0.8953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 7.1557 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 3.7583 -4.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5464 4.6007 -5.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.2033 -7.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4611 -0.4058 -8.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -0.6206 -6.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4908 -0.2762 -7.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.6878 -4.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9867 1.0182 -3.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 0.1394 -3.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5674 0.8553 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 -3.0937 -1.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5746 -1.9531 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -5.2490 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -5.8258 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 -6.4029 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5856 -4.1363 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -6.0790 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -7.0780 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -5.5304 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -4.3054 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -6.5181 3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -6.0561 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -4.7383 3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.7122 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -5.5503 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -4.3646 6.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -4.0197 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -5.4574 5.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 -4.0477 6.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -3.9803 6.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -1.7852 6.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -1.8991 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -1.0056 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -1.2870 6.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -2.6142 7.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -2.1427 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 -2.1445 4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 -1.9321 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 0.1923 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 2.1702 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 2.8653 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9197 4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 6.4915 4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 5.2970 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 5.2385 3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 4.6822 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 5.9229 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 4.2820 5.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 4.6098 6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 5.7456 6.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 3.9228 8.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 3.9955 7.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.1189 8.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 -0.6029 6.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -1.3045 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -1.2437 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -2.7020 6.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 1.2564 5.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 1.7322 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 3.9111 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 5.6214 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 6.2488 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 7.3143 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5372 4.6928 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2957 5.5089 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 4.2689 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 2.5040 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 3.6774 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 3.3410 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 6.1515 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 6.9090 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 6.9075 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7085 8.6084 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0101 7.6855 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 6.5782 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 2.5378 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8715 3.1576 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0065 2.0851 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7921 0.5674 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 2.1111 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 3.5434 5.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 2.2390 8.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5795 9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 1.0955 8.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 2.5585 7.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 1.6864 5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.3595 6.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -0.1473 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.3583 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 1.2183 3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -6.9894 4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -6.4133 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -5.9373 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -3.5745 3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -4.1891 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 -1.9698 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -7.0880 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -8.8162 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -7.8575 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -9.0232 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -6.5622 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -4.5881 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -3.8689 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 -3.9413 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 -2.2979 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 -1.5112 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -2.0745 -6.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.8872 -6.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 0.2872 -6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 0.6978 -5.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.1707 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -1.7082 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -2.5297 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -3.0964 -5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 0.3767 -6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 2.4545 -6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 5.1933 -6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 3.5030 -7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 2.5856 -6.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 4.5746 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 3.3059 -4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 6.0876 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 5.7024 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 6.2745 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 3.6900 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 2.1476 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 2.5481 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 0.2049 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -1.7455 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -3.0093 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -1.2757 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -1.9529 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.5438 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -4.5714 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -3.0938 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -1.9212 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.0275 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 0.6357 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 2.9708 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 3.9797 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 4.1463 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 5.0416 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 2.4473 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 3.2975 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 1.3803 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 0.0249 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.1162 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.7889 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 3.0907 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.8465 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 5.2834 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 5.6173 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 6.2646 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 6.9497 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 3.1467 -4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 5.0435 -4.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.1724 -7.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.2060 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -1.6894 -7.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -0.4973 -8.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 1.6340 -5.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 1.2846 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 0.2906 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 0.3537 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0850 -3.1579 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 -2.0822 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
82 83 1 0
133134 1 0
135136 1 0
120129 1 0
108109 1 0
52 54 1 0
54 56 1 0
56 48 1 0
48 49 1 0
7 6 1 0
6 78 1 0
78 76 1 0
76 75 1 0
75 74 1 0
74 7 1 0
76 77 1 0
78 79 1 0
6 5 1 0
10 9 1 0
49 50 1 0
50 52 1 0
48 47 1 0
10 11 1 0
9 70 1 0
70 14 1 0
12 11 1 0
12 14 1 0
54 55 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
129127 1 0
127125 1 0
125122 1 0
19 20 1 0
17 68 1 0
22 21 2 0
21 20 1 0
22 68 1 0
122121 1 0
121120 1 0
127128 1 0
129130 1 0
22 23 1 0
68 67 1 0
67 66 1 0
66 30 1 0
23 30 1 0
96137 1 0
137103 1 0
103101 1 0
101 98 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
98 97 1 0
68 69 1 6
97 96 1 0
25 26 1 6
30 31 1 1
9 8 1 0
101102 1 0
70 71 1 1
103104 1 0
12 13 1 1
137138 1 0
17 18 1 1
25 27 1 0
114116 1 0
31 33 1 0
99100 1 0
31 32 2 0
116118 1 0
143144 1 0
118110 1 0
110111 1 0
111112 1 0
112114 1 0
110109 1 0
84145 1 0
145143 1 0
89141 1 0
141139 1 0
139 94 1 0
94 91 1 0
91 90 1 0
90 89 1 0
94 95 1 0
139140 1 0
141142 1 0
143 87 1 0
92 93 1 0
87 86 1 0
86 85 1 0
85 84 1 0
87 88 1 0
145146 1 0
84 83 1 0
116117 1 0
123124 1 0
120119 1 0
41 60 1 0
60 58 1 0
58 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
58 59 1 0
60 61 1 0
105135 1 0
44 45 1 0
135133 1 0
133131 1 0
131107 1 0
107106 1 0
106105 1 0
131132 1 0
147 82 1 0
82 80 1 0
80 4 1 0
34 64 1 0
64 62 1 0
62 39 1 0
39 36 1 0
36 35 1 0
35 34 1 0
39 40 1 0
62 63 1 0
64 65 1 0
4 3 1 0
37 38 1 0
3 2 1 0
70 72 1 0
2147 1 0
72 73 1 0
4 5 1 0
125126 1 0
122123 1 0
107108 1 0
105104 1 0
114115 1 0
112113 1 0
118119 1 0
52 53 1 0
50 51 1 0
56 57 1 0
98 99 1 0
96 95 1 0
147148 1 0
2 1 1 0
80 81 1 0
7 8 1 0
89 88 1 0
91 92 1 0
41 40 1 0
43 44 1 0
34 33 1 0
36 37 1 0
120274 1 1
125279 1 6
127281 1 1
128282 1 0
129283 1 6
130284 1 0
123276 1 0
123277 1 0
122275 1 1
124278 1 0
132286 1 0
105260 1 6
131285 1 6
133287 1 1
134288 1 0
135289 1 6
136290 1 0
108262 1 0
108263 1 0
107261 1 1
115270 1 0
114269 1 6
110264 1 6
113266 1 0
113267 1 0
113268 1 0
112265 1 1
118273 1 1
116271 1 1
117272 1 0
138292 1 0
57211 1 0
53207 1 0
52206 1 6
48201 1 1
51203 1 0
51204 1 0
51205 1 0
50202 1 1
56210 1 1
54208 1 1
55209 1 0
96252 1 6
101257 1 1
102258 1 0
103259 1 1
137291 1 1
99254 1 0
99255 1 0
98253 1 6
100256 1 0
84242 1 1
87245 1 6
143297 1 6
145299 1 6
146300 1 0
86243 1 0
86244 1 0
81240 1 0
148302 1 0
147301 1 6
4153 1 6
1149 1 0
1150 1 0
1151 1 0
2152 1 1
80239 1 6
82241 1 1
7155 1 6
76235 1 6
77236 1 0
78237 1 6
79238 1 0
6154 1 1
75233 1 0
75234 1 0
10157 1 0
10158 1 0
9156 1 6
11159 1 0
11160 1 0
14164 1 1
15165 1 0
15166 1 0
16167 1 0
16168 1 0
19172 1 6
21175 1 0
20173 1 0
20174 1 0
67222 1 0
67223 1 0
66220 1 0
66221 1 0
23176 1 1
29187 1 0
29188 1 0
28185 1 0
28186 1 0
24177 1 0
24178 1 0
69224 1 0
69225 1 0
69226 1 0
26179 1 0
26180 1 0
26181 1 0
71227 1 0
71228 1 0
71229 1 0
13161 1 0
13162 1 0
13163 1 0
18169 1 0
18170 1 0
18171 1 0
27182 1 0
27183 1 0
27184 1 0
144298 1 0
89246 1 1
94251 1 6
139293 1 6
140294 1 0
141295 1 1
142296 1 0
92248 1 0
92249 1 0
91247 1 1
93250 1 0
41195 1 6
46200 1 1
58212 1 6
59213 1 0
60214 1 1
61215 1 0
44197 1 0
44198 1 0
43196 1 6
45199 1 0
34189 1 1
39194 1 6
62216 1 1
63217 1 0
64218 1 1
65219 1 0
37191 1 0
37192 1 0
36190 1 1
38193 1 0
72230 1 0
72231 1 0
73232 1 0
126280 1 0
M END
3D SDF for NP0035412 (clematochinenoside B)
Mrv1652306202120513D
302317 0 0 0 0 999 V2000
8.0247 -5.5219 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1848 -4.3665 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8349 -4.7668 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -5.0689 -1.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6946 -4.9978 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -6.2855 -0.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9357 -6.3307 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5142 -6.1625 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -5.2181 2.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4097 -5.6846 2.6451 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3323 -4.4779 3.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2848 -3.9105 4.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 -4.4705 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -4.4748 4.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4548 -3.7061 5.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4497 -2.1807 5.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0531 -1.5362 5.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3030 -1.6136 6.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -2.3286 4.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0972 -1.7062 4.1592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1960 -0.2211 4.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 0.5778 4.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 2.0169 5.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1541 3.0482 4.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1507 4.5122 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7259 5.4376 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 4.8651 4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 4.7200 6.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5076 3.7431 7.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3323 2.2387 6.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3913 1.5483 7.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.5768 8.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 0.9683 6.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 0.3575 7.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9817 -0.7305 6.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -0.4048 6.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1478 -1.3953 4.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0703 -2.7346 5.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.0509 5.6723 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2293 1.2899 4.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 2.0846 3.6546 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8010 3.4524 4.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 4.3012 2.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1456 5.7036 3.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3833 6.4716 2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 4.3187 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2824 5.2097 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 5.5369 -0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3823 4.5889 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.5580 -1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3662 3.4612 -2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 5.9211 -2.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7062 5.9490 -3.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8791 7.0111 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7872 8.2818 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 6.9578 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2547 7.3797 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 2.8714 1.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0670 2.7503 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0376 1.9132 2.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0724 0.5686 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2311 1.9694 6.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7366 3.2781 6.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 1.4194 8.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4191 0.8410 9.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 1.7163 7.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8976 0.9332 6.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1675 0.0301 5.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9924 0.1785 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -4.8747 3.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4822 -6.1250 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -3.8178 3.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0792 -2.6226 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 -7.5932 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -7.8281 -1.1247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5682 -7.7939 -2.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4317 -8.9334 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -6.5121 -2.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5607 -5.3960 -2.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -4.0674 -2.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1421 -4.6257 -3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 -2.7842 -1.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2296 -1.8290 -3.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -1.3621 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9316 -2.1107 -4.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -1.3518 -6.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3927 -0.2943 -5.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2369 -1.0187 -5.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -0.3695 -5.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0361 -0.9399 -4.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -0.6172 -4.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1398 -1.9205 -4.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6363 -2.7166 -6.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 0.4071 -5.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3220 1.6981 -5.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 2.8041 -5.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0921 3.4442 -6.8799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 4.1703 -6.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3195 3.5930 -6.8099 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4414 4.3973 -6.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 4.2610 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 5.2061 -4.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 4.6489 -4.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5881 4.4990 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 5.4192 -2.0182 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2647 4.8049 -1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 3.6428 -0.6379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 2.3824 -1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5549 1.2839 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 0.0417 -1.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8516 -0.3839 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -1.7102 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5534 -2.0159 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.6763 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4727 -4.0423 -1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -2.3741 -1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0400 -2.6370 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -0.9604 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 -0.6147 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 0.4779 -0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4506 1.6615 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 2.7920 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9021 4.0458 -0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1082 5.2323 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 2.5399 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7345 3.6329 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 1.2526 1.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6542 0.9745 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.1007 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7116 -1.0840 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 3.5477 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5230 2.6934 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 4.9436 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3999 4.8558 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 5.9623 -0.8953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 7.1557 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 3.7583 -4.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5464 4.6007 -5.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.2033 -7.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4611 -0.4058 -8.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -0.6206 -6.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4908 -0.2762 -7.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.6878 -4.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9867 1.0182 -3.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 0.1394 -3.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5674 0.8553 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 -3.0937 -1.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5746 -1.9531 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -5.2490 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -5.8258 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 -6.4029 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5856 -4.1363 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -6.0790 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -7.0780 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -5.5304 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -4.3054 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -6.5181 3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -6.0561 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -4.7383 3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.7122 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -5.5503 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -4.3646 6.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -4.0197 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -5.4574 5.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 -4.0477 6.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -3.9803 6.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -1.7852 6.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -1.8991 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -1.0056 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -1.2870 6.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -2.6142 7.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -2.1427 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 -2.1445 4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 -1.9321 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 0.1923 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 2.1702 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 2.8653 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9197 4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 6.4915 4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 5.2970 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 5.2385 3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 4.6822 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 5.9229 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 4.2820 5.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 4.6098 6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 5.7456 6.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 3.9228 8.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 3.9955 7.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.1189 8.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 -0.6029 6.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -1.3045 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -1.2437 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -2.7020 6.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 1.2564 5.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 1.7322 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 3.9111 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 5.6214 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 6.2488 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 7.3143 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5372 4.6928 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2957 5.5089 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 4.2689 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 2.5040 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 3.6774 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 3.3410 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 6.1515 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 6.9090 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 6.9075 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7085 8.6084 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0101 7.6855 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 6.5782 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 2.5378 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8715 3.1576 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0065 2.0851 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7921 0.5674 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 2.1111 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 3.5434 5.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 2.2390 8.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5795 9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 1.0955 8.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 2.5585 7.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 1.6864 5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.3595 6.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -0.1473 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.3583 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 1.2183 3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -6.9894 4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -6.4133 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -5.9373 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -3.5745 3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -4.1891 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 -1.9698 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -7.0880 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -8.8162 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -7.8575 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -9.0232 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -6.5622 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -4.5881 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -3.8689 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 -3.9413 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 -2.2979 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 -1.5112 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -2.0745 -6.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.8872 -6.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 0.2872 -6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 0.6978 -5.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.1707 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -1.7082 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -2.5297 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -3.0964 -5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 0.3767 -6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 2.4545 -6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 5.1933 -6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 3.5030 -7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 2.5856 -6.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 4.5746 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 3.3059 -4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 6.0876 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 5.7024 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 6.2745 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 3.6900 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 2.1476 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 2.5481 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 0.2049 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -1.7455 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -3.0093 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -1.2757 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -1.9529 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.5438 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -4.5714 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -3.0938 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -1.9212 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.0275 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 0.6357 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 2.9708 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 3.9797 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 4.1463 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 5.0416 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 2.4473 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 3.2975 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 1.3803 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 0.0249 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.1162 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.7889 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 3.0907 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.8465 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 5.2834 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 5.6173 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 6.2646 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 6.9497 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 3.1467 -4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 5.0435 -4.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.1724 -7.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.2060 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -1.6894 -7.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -0.4973 -8.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 1.6340 -5.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 1.2846 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 0.2906 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 0.3537 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0850 -3.1579 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 -2.0822 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
82 83 1 0 0 0 0
133134 1 0 0 0 0
135136 1 0 0 0 0
120129 1 0 0 0 0
108109 1 0 0 0 0
52 54 1 0 0 0 0
54 56 1 0 0 0 0
56 48 1 0 0 0 0
48 49 1 0 0 0 0
7 6 1 0 0 0 0
6 78 1 0 0 0 0
78 76 1 0 0 0 0
76 75 1 0 0 0 0
75 74 1 0 0 0 0
74 7 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
6 5 1 0 0 0 0
10 9 1 0 0 0 0
49 50 1 0 0 0 0
50 52 1 0 0 0 0
48 47 1 0 0 0 0
10 11 1 0 0 0 0
9 70 1 0 0 0 0
70 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
54 55 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
129127 1 0 0 0 0
127125 1 0 0 0 0
125122 1 0 0 0 0
19 20 1 0 0 0 0
17 68 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
22 68 1 0 0 0 0
122121 1 0 0 0 0
121120 1 0 0 0 0
127128 1 0 0 0 0
129130 1 0 0 0 0
22 23 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
66 30 1 0 0 0 0
23 30 1 0 0 0 0
96137 1 0 0 0 0
137103 1 0 0 0 0
103101 1 0 0 0 0
101 98 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
98 97 1 0 0 0 0
68 69 1 6 0 0 0
97 96 1 0 0 0 0
25 26 1 6 0 0 0
30 31 1 1 0 0 0
9 8 1 0 0 0 0
101102 1 0 0 0 0
70 71 1 1 0 0 0
103104 1 0 0 0 0
12 13 1 1 0 0 0
137138 1 0 0 0 0
17 18 1 1 0 0 0
25 27 1 0 0 0 0
114116 1 0 0 0 0
31 33 1 0 0 0 0
99100 1 0 0 0 0
31 32 2 0 0 0 0
116118 1 0 0 0 0
143144 1 0 0 0 0
118110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112114 1 0 0 0 0
110109 1 0 0 0 0
84145 1 0 0 0 0
145143 1 0 0 0 0
89141 1 0 0 0 0
141139 1 0 0 0 0
139 94 1 0 0 0 0
94 91 1 0 0 0 0
91 90 1 0 0 0 0
90 89 1 0 0 0 0
94 95 1 0 0 0 0
139140 1 0 0 0 0
141142 1 0 0 0 0
143 87 1 0 0 0 0
92 93 1 0 0 0 0
87 86 1 0 0 0 0
86 85 1 0 0 0 0
85 84 1 0 0 0 0
87 88 1 0 0 0 0
145146 1 0 0 0 0
84 83 1 0 0 0 0
116117 1 0 0 0 0
123124 1 0 0 0 0
120119 1 0 0 0 0
41 60 1 0 0 0 0
60 58 1 0 0 0 0
58 46 1 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
46 47 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
105135 1 0 0 0 0
44 45 1 0 0 0 0
135133 1 0 0 0 0
133131 1 0 0 0 0
131107 1 0 0 0 0
107106 1 0 0 0 0
106105 1 0 0 0 0
131132 1 0 0 0 0
147 82 1 0 0 0 0
82 80 1 0 0 0 0
80 4 1 0 0 0 0
34 64 1 0 0 0 0
64 62 1 0 0 0 0
62 39 1 0 0 0 0
39 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
39 40 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
4 3 1 0 0 0 0
37 38 1 0 0 0 0
3 2 1 0 0 0 0
70 72 1 0 0 0 0
2147 1 0 0 0 0
72 73 1 0 0 0 0
4 5 1 0 0 0 0
125126 1 0 0 0 0
122123 1 0 0 0 0
107108 1 0 0 0 0
105104 1 0 0 0 0
114115 1 0 0 0 0
112113 1 0 0 0 0
118119 1 0 0 0 0
52 53 1 0 0 0 0
50 51 1 0 0 0 0
56 57 1 0 0 0 0
98 99 1 0 0 0 0
96 95 1 0 0 0 0
147148 1 0 0 0 0
2 1 1 0 0 0 0
80 81 1 0 0 0 0
7 8 1 0 0 0 0
89 88 1 0 0 0 0
91 92 1 0 0 0 0
41 40 1 0 0 0 0
43 44 1 0 0 0 0
34 33 1 0 0 0 0
36 37 1 0 0 0 0
120274 1 1 0 0 0
125279 1 6 0 0 0
127281 1 1 0 0 0
128282 1 0 0 0 0
129283 1 6 0 0 0
130284 1 0 0 0 0
123276 1 0 0 0 0
123277 1 0 0 0 0
122275 1 1 0 0 0
124278 1 0 0 0 0
132286 1 0 0 0 0
105260 1 6 0 0 0
131285 1 6 0 0 0
133287 1 1 0 0 0
134288 1 0 0 0 0
135289 1 6 0 0 0
136290 1 0 0 0 0
108262 1 0 0 0 0
108263 1 0 0 0 0
107261 1 1 0 0 0
115270 1 0 0 0 0
114269 1 6 0 0 0
110264 1 6 0 0 0
113266 1 0 0 0 0
113267 1 0 0 0 0
113268 1 0 0 0 0
112265 1 1 0 0 0
118273 1 1 0 0 0
116271 1 1 0 0 0
117272 1 0 0 0 0
138292 1 0 0 0 0
57211 1 0 0 0 0
53207 1 0 0 0 0
52206 1 6 0 0 0
48201 1 1 0 0 0
51203 1 0 0 0 0
51204 1 0 0 0 0
51205 1 0 0 0 0
50202 1 1 0 0 0
56210 1 1 0 0 0
54208 1 1 0 0 0
55209 1 0 0 0 0
96252 1 6 0 0 0
101257 1 1 0 0 0
102258 1 0 0 0 0
103259 1 1 0 0 0
137291 1 1 0 0 0
99254 1 0 0 0 0
99255 1 0 0 0 0
98253 1 6 0 0 0
100256 1 0 0 0 0
84242 1 1 0 0 0
87245 1 6 0 0 0
143297 1 6 0 0 0
145299 1 6 0 0 0
146300 1 0 0 0 0
86243 1 0 0 0 0
86244 1 0 0 0 0
81240 1 0 0 0 0
148302 1 0 0 0 0
147301 1 6 0 0 0
4153 1 6 0 0 0
1149 1 0 0 0 0
1150 1 0 0 0 0
1151 1 0 0 0 0
2152 1 1 0 0 0
80239 1 6 0 0 0
82241 1 1 0 0 0
7155 1 6 0 0 0
76235 1 6 0 0 0
77236 1 0 0 0 0
78237 1 6 0 0 0
79238 1 0 0 0 0
6154 1 1 0 0 0
75233 1 0 0 0 0
75234 1 0 0 0 0
10157 1 0 0 0 0
10158 1 0 0 0 0
9156 1 6 0 0 0
11159 1 0 0 0 0
11160 1 0 0 0 0
14164 1 1 0 0 0
15165 1 0 0 0 0
15166 1 0 0 0 0
16167 1 0 0 0 0
16168 1 0 0 0 0
19172 1 6 0 0 0
21175 1 0 0 0 0
20173 1 0 0 0 0
20174 1 0 0 0 0
67222 1 0 0 0 0
67223 1 0 0 0 0
66220 1 0 0 0 0
66221 1 0 0 0 0
23176 1 1 0 0 0
29187 1 0 0 0 0
29188 1 0 0 0 0
28185 1 0 0 0 0
28186 1 0 0 0 0
24177 1 0 0 0 0
24178 1 0 0 0 0
69224 1 0 0 0 0
69225 1 0 0 0 0
69226 1 0 0 0 0
26179 1 0 0 0 0
26180 1 0 0 0 0
26181 1 0 0 0 0
71227 1 0 0 0 0
71228 1 0 0 0 0
71229 1 0 0 0 0
13161 1 0 0 0 0
13162 1 0 0 0 0
13163 1 0 0 0 0
18169 1 0 0 0 0
18170 1 0 0 0 0
18171 1 0 0 0 0
27182 1 0 0 0 0
27183 1 0 0 0 0
27184 1 0 0 0 0
144298 1 0 0 0 0
89246 1 1 0 0 0
94251 1 6 0 0 0
139293 1 6 0 0 0
140294 1 0 0 0 0
141295 1 1 0 0 0
142296 1 0 0 0 0
92248 1 0 0 0 0
92249 1 0 0 0 0
91247 1 1 0 0 0
93250 1 0 0 0 0
41195 1 6 0 0 0
46200 1 1 0 0 0
58212 1 6 0 0 0
59213 1 0 0 0 0
60214 1 1 0 0 0
61215 1 0 0 0 0
44197 1 0 0 0 0
44198 1 0 0 0 0
43196 1 6 0 0 0
45199 1 0 0 0 0
34189 1 1 0 0 0
39194 1 6 0 0 0
62216 1 1 0 0 0
63217 1 0 0 0 0
64218 1 1 0 0 0
65219 1 0 0 0 0
37191 1 0 0 0 0
37192 1 0 0 0 0
36190 1 1 0 0 0
38193 1 0 0 0 0
72230 1 0 0 0 0
72231 1 0 0 0 0
73232 1 0 0 0 0
126280 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])C([H])([H])O[C@@]([H])(O[C@@]7([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])C([H])([H])C([H])([H])[C@]%10(C([H])([H])[H])[C@@]%11([H])C([H])([H])C([H])=C%12[C@]%13([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%13(C(=O)O[C@]%13([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%14([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%15([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%15([H])O[H])[C@]([H])(O[H])[C@@]%14([H])O[H])[C@]([H])(O[H])[C@@]%13([H])O[H])C([H])([H])C([H])([H])[C@@]%12(C([H])([H])[H])[C@]%11(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%10([H])[C@]9(C([H])([H])[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]8([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]7([H])O[H])[C@]([H])(O[H])[C@]6([H])O[H])O[C@]5([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C94H154O54/c1-30-46(102)54(110)62(118)78(130-30)141-70-39(24-98)136-82(66(122)59(70)115)142-71-40(25-99)137-83(67(123)60(71)116)148-88(126)94-18-16-89(4,5)20-34(94)33-10-11-44-90(6)14-13-45(91(7,29-100)43(90)12-15-93(44,9)92(33,8)17-19-94)140-87-75(49(105)35(101)26-127-87)146-84-68(124)73(48(104)32(3)131-84)144-77-61(117)52(108)42(27-128-77)138-79-65(121)58(114)72(38(23-97)135-79)143-85-69(125)74(53(109)37(22-96)134-85)145-81-64(120)56(112)51(107)41(139-81)28-129-86-76(57(113)47(103)31(2)132-86)147-80-63(119)55(111)50(106)36(21-95)133-80/h10,30-32,34-87,95-125H,11-29H2,1-9H3/t30-,31-,32-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,90-,91-,92+,93+,94-/m0/s1
> <INCHI_KEY>
PSCMLXYXUXLZAT-IBCPHFIKSA-N
> <FORMULA>
C94H154O54
> <MOLECULAR_WEIGHT>
2148.212
> <EXACT_MASS>
2146.930444439
> <JCHEM_ACCEPTOR_COUNT>
53
> <JCHEM_ATOM_COUNT>
302
> <JCHEM_AVERAGE_POLARIZABILITY>
207.75405328820932
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
31
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
-10.260962489333336
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
16
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.822572904833656
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.463517328762078
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9475478862309936
> <JCHEM_POLAR_SURFACE_AREA>
847.2600000000006
> <JCHEM_REFRACTIVITY>
475.40729999999957
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035412 (clematochinenoside B)
RDKit 3D
302317 0 0 0 0 0 0 0 0999 V2000
8.0247 -5.5219 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1848 -4.3665 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8349 -4.7668 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -5.0689 -1.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6946 -4.9978 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -6.2855 -0.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9357 -6.3307 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5142 -6.1625 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -5.2181 2.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4097 -5.6846 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.4779 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -3.9105 4.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6368 -4.4705 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 -4.4748 4.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4548 -3.7061 5.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 -2.1807 5.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 -1.5362 5.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3030 -1.6136 6.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -2.3286 4.4519 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0972 -1.7062 4.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -0.2211 4.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 0.5778 4.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 2.0169 5.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1541 3.0482 4.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 4.5122 4.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7259 5.4376 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 4.8651 4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 4.7200 6.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 3.7431 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 2.2387 6.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3913 1.5483 7.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.5768 8.8566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 0.9683 6.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 0.3575 7.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9817 -0.7305 6.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 -0.4048 6.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1478 -1.3953 4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 -2.7346 5.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.0509 5.6723 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2293 1.2899 4.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 2.0846 3.6546 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8010 3.4524 4.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4680 4.3012 2.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1456 5.7036 3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 6.4716 2.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 4.3187 1.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2824 5.2097 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 5.5369 -0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3823 4.5889 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 4.5580 -1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3662 3.4612 -2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 5.9211 -2.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7062 5.9490 -3.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8791 7.0111 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7872 8.2818 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 6.9578 -0.6157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2547 7.3797 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 2.8714 1.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0670 2.7503 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0376 1.9132 2.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0724 0.5686 2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2311 1.9694 6.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7366 3.2781 6.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 1.4194 8.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4191 0.8410 9.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 1.7163 7.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 0.9332 6.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 0.0301 5.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9924 0.1785 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -4.8747 3.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4822 -6.1250 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -3.8178 3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -2.6226 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 -7.5932 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -7.8281 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -7.7939 -2.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4317 -8.9334 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -6.5121 -2.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5607 -5.3960 -2.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 -4.0674 -2.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1421 -4.6257 -3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 -2.7842 -1.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2296 -1.8290 -3.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -1.3621 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9316 -2.1107 -4.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -1.3518 -6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 -0.2943 -5.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2369 -1.0187 -5.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -0.3695 -5.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0361 -0.9399 -4.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 -0.6172 -4.8054 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1398 -1.9205 -4.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -2.7166 -6.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 0.4071 -5.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3220 1.6981 -5.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 2.8041 -5.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0921 3.4442 -6.8799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 4.1703 -6.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3195 3.5930 -6.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 4.3973 -6.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 4.2610 -4.7521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 5.2061 -4.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 4.6489 -4.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5881 4.4990 -2.8316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 5.4192 -2.0182 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2647 4.8049 -1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 3.6428 -0.6379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 2.3824 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 1.2839 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 0.0417 -1.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8516 -0.3839 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -1.7102 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5534 -2.0159 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.6763 -1.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4727 -4.0423 -1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -2.3741 -1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0400 -2.6370 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 -0.9604 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9160 -0.6147 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 0.4779 -0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4506 1.6615 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 2.7920 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9021 4.0458 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 5.2323 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 2.5399 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7345 3.6329 1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 1.2526 1.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6542 0.9745 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.1007 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7116 -1.0840 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 3.5477 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5230 2.6934 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 4.9436 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3999 4.8558 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 5.9623 -0.8953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 7.1557 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 3.7583 -4.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5464 4.6007 -5.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.2033 -7.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4611 -0.4058 -8.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -0.6206 -6.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4908 -0.2762 -7.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.6878 -4.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9867 1.0182 -3.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 0.1394 -3.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5674 0.8553 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 -3.0937 -1.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5746 -1.9531 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -5.2490 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -5.8258 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 -6.4029 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5856 -4.1363 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -6.0790 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -7.0780 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -5.5304 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -4.3054 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -6.5181 3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -6.0561 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -4.7383 3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -3.7122 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -5.5503 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 -4.3646 6.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -4.0197 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -5.4574 5.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 -4.0477 6.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -3.9803 6.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -1.7852 6.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -1.8991 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -1.0056 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -1.2870 6.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -2.6142 7.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -2.1427 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 -2.1445 4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 -1.9321 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 0.1923 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 2.1702 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 2.8653 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.9197 4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 6.4915 4.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 5.2970 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 5.2385 3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 4.6822 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 5.9229 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 4.2820 5.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 4.6098 6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 5.7456 6.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 3.9228 8.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 3.9955 7.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -0.1189 8.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 -0.6029 6.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -1.3045 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -1.2437 4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -2.7020 6.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 1.2564 5.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 1.7322 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 3.9111 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 5.6214 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0644 6.2488 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 7.3143 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5372 4.6928 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2957 5.5089 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 4.2689 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 2.5040 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 3.6774 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 3.3410 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 6.1515 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 6.9090 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 6.9075 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7085 8.6084 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0101 7.6855 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 6.5782 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 2.5378 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8715 3.1576 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0065 2.0851 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7921 0.5674 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 2.1111 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 3.5434 5.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 2.2390 8.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5795 9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 1.0955 8.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 2.5585 7.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 1.6864 5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.3595 6.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -0.1473 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.3583 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 1.2183 3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -6.9894 4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -6.4133 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -5.9373 4.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -3.5745 3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -4.1891 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 -1.9698 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -7.0880 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -8.8162 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 -7.8575 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -9.0232 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -6.5622 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -4.5881 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -3.8689 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 -3.9413 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 -2.2979 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 -1.5112 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -2.0745 -6.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.8872 -6.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 0.2872 -6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 0.6978 -5.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -0.1707 -3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -1.7082 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -2.5297 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -3.0964 -5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 0.3767 -6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 2.4545 -6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 5.1933 -6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 3.5030 -7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 2.5856 -6.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 4.5746 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 3.3059 -4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7338 6.0876 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 5.7024 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 6.2745 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 3.6900 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 2.1476 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 2.5481 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 0.2049 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -1.7455 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -3.0093 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -1.2757 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -1.9529 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.5438 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -4.5714 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -3.0938 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -1.9212 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.0275 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 0.6357 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 2.9708 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 3.9797 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9519 4.1463 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 5.0416 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 2.4473 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 3.2975 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 1.3803 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 0.0249 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.1162 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -1.7889 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 3.0907 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 1.8465 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 5.2834 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 5.6173 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 6.2646 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 6.9497 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 3.1467 -4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 5.0435 -4.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.1724 -7.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.2060 -8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -1.6894 -7.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -0.4973 -8.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 1.6340 -5.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 1.2846 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 0.2906 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 0.3537 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0850 -3.1579 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 -2.0822 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
82 83 1 0
133134 1 0
135136 1 0
120129 1 0
108109 1 0
52 54 1 0
54 56 1 0
56 48 1 0
48 49 1 0
7 6 1 0
6 78 1 0
78 76 1 0
76 75 1 0
75 74 1 0
74 7 1 0
76 77 1 0
78 79 1 0
6 5 1 0
10 9 1 0
49 50 1 0
50 52 1 0
48 47 1 0
10 11 1 0
9 70 1 0
70 14 1 0
12 11 1 0
12 14 1 0
54 55 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
129127 1 0
127125 1 0
125122 1 0
19 20 1 0
17 68 1 0
22 21 2 0
21 20 1 0
22 68 1 0
122121 1 0
121120 1 0
127128 1 0
129130 1 0
22 23 1 0
68 67 1 0
67 66 1 0
66 30 1 0
23 30 1 0
96137 1 0
137103 1 0
103101 1 0
101 98 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
98 97 1 0
68 69 1 6
97 96 1 0
25 26 1 6
30 31 1 1
9 8 1 0
101102 1 0
70 71 1 1
103104 1 0
12 13 1 1
137138 1 0
17 18 1 1
25 27 1 0
114116 1 0
31 33 1 0
99100 1 0
31 32 2 0
116118 1 0
143144 1 0
118110 1 0
110111 1 0
111112 1 0
112114 1 0
110109 1 0
84145 1 0
145143 1 0
89141 1 0
141139 1 0
139 94 1 0
94 91 1 0
91 90 1 0
90 89 1 0
94 95 1 0
139140 1 0
141142 1 0
143 87 1 0
92 93 1 0
87 86 1 0
86 85 1 0
85 84 1 0
87 88 1 0
145146 1 0
84 83 1 0
116117 1 0
123124 1 0
120119 1 0
41 60 1 0
60 58 1 0
58 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
58 59 1 0
60 61 1 0
105135 1 0
44 45 1 0
135133 1 0
133131 1 0
131107 1 0
107106 1 0
106105 1 0
131132 1 0
147 82 1 0
82 80 1 0
80 4 1 0
34 64 1 0
64 62 1 0
62 39 1 0
39 36 1 0
36 35 1 0
35 34 1 0
39 40 1 0
62 63 1 0
64 65 1 0
4 3 1 0
37 38 1 0
3 2 1 0
70 72 1 0
2147 1 0
72 73 1 0
4 5 1 0
125126 1 0
122123 1 0
107108 1 0
105104 1 0
114115 1 0
112113 1 0
118119 1 0
52 53 1 0
50 51 1 0
56 57 1 0
98 99 1 0
96 95 1 0
147148 1 0
2 1 1 0
80 81 1 0
7 8 1 0
89 88 1 0
91 92 1 0
41 40 1 0
43 44 1 0
34 33 1 0
36 37 1 0
120274 1 1
125279 1 6
127281 1 1
128282 1 0
129283 1 6
130284 1 0
123276 1 0
123277 1 0
122275 1 1
124278 1 0
132286 1 0
105260 1 6
131285 1 6
133287 1 1
134288 1 0
135289 1 6
136290 1 0
108262 1 0
108263 1 0
107261 1 1
115270 1 0
114269 1 6
110264 1 6
113266 1 0
113267 1 0
113268 1 0
112265 1 1
118273 1 1
116271 1 1
117272 1 0
138292 1 0
57211 1 0
53207 1 0
52206 1 6
48201 1 1
51203 1 0
51204 1 0
51205 1 0
50202 1 1
56210 1 1
54208 1 1
55209 1 0
96252 1 6
101257 1 1
102258 1 0
103259 1 1
137291 1 1
99254 1 0
99255 1 0
98253 1 6
100256 1 0
84242 1 1
87245 1 6
143297 1 6
145299 1 6
146300 1 0
86243 1 0
86244 1 0
81240 1 0
148302 1 0
147301 1 6
4153 1 6
1149 1 0
1150 1 0
1151 1 0
2152 1 1
80239 1 6
82241 1 1
7155 1 6
76235 1 6
77236 1 0
78237 1 6
79238 1 0
6154 1 1
75233 1 0
75234 1 0
10157 1 0
10158 1 0
9156 1 6
11159 1 0
11160 1 0
14164 1 1
15165 1 0
15166 1 0
16167 1 0
16168 1 0
19172 1 6
21175 1 0
20173 1 0
20174 1 0
67222 1 0
67223 1 0
66220 1 0
66221 1 0
23176 1 1
29187 1 0
29188 1 0
28185 1 0
28186 1 0
24177 1 0
24178 1 0
69224 1 0
69225 1 0
69226 1 0
26179 1 0
26180 1 0
26181 1 0
71227 1 0
71228 1 0
71229 1 0
13161 1 0
13162 1 0
13163 1 0
18169 1 0
18170 1 0
18171 1 0
27182 1 0
27183 1 0
27184 1 0
144298 1 0
89246 1 1
94251 1 6
139293 1 6
140294 1 0
141295 1 1
142296 1 0
92248 1 0
92249 1 0
91247 1 1
93250 1 0
41195 1 6
46200 1 1
58212 1 6
59213 1 0
60214 1 1
61215 1 0
44197 1 0
44198 1 0
43196 1 6
45199 1 0
34189 1 1
39194 1 6
62216 1 1
63217 1 0
64218 1 1
65219 1 0
37191 1 0
37192 1 0
36190 1 1
38193 1 0
72230 1 0
72231 1 0
73232 1 0
126280 1 0
M END
PDB for NP0035412 (clematochinenoside B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 8.025 -5.522 -0.937 0.00 0.00 C+0 HETATM 2 C UNK 0 7.185 -4.367 -0.396 0.00 0.00 C+0 HETATM 3 O UNK 0 5.835 -4.767 -0.168 0.00 0.00 O+0 HETATM 4 C UNK 0 5.072 -5.069 -1.338 0.00 0.00 C+0 HETATM 5 O UNK 0 3.695 -4.998 -0.942 0.00 0.00 O+0 HETATM 6 C UNK 0 3.046 -6.285 -0.919 0.00 0.00 C+0 HETATM 7 C UNK 0 1.936 -6.331 0.152 0.00 0.00 C+0 HETATM 8 O UNK 0 2.514 -6.162 1.450 0.00 0.00 O+0 HETATM 9 C UNK 0 1.814 -5.218 2.271 0.00 0.00 C+0 HETATM 10 C UNK 0 0.410 -5.685 2.645 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.332 -4.478 3.200 0.00 0.00 C+0 HETATM 12 C UNK 0 0.285 -3.910 4.520 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.637 -4.471 5.646 0.00 0.00 C+0 HETATM 14 C UNK 0 1.733 -4.475 4.785 0.00 0.00 C+0 HETATM 15 C UNK 0 2.455 -3.706 5.917 0.00 0.00 C+0 HETATM 16 C UNK 0 2.450 -2.181 5.801 0.00 0.00 C+0 HETATM 17 C UNK 0 1.053 -1.536 5.587 0.00 0.00 C+0 HETATM 18 C UNK 0 0.303 -1.614 6.946 0.00 0.00 C+0 HETATM 19 C UNK 0 0.291 -2.329 4.452 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.097 -1.706 4.159 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.196 -0.221 4.341 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.227 0.578 4.828 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.563 2.017 5.214 0.00 0.00 C+0 HETATM 24 C UNK 0 0.154 3.048 4.319 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.151 4.512 4.688 0.00 0.00 C+0 HETATM 26 C UNK 0 0.726 5.438 3.822 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.624 4.865 4.417 0.00 0.00 C+0 HETATM 28 C UNK 0 0.208 4.720 6.170 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.508 3.743 7.101 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.332 2.239 6.736 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.391 1.548 7.630 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.351 1.577 8.857 0.00 0.00 O+0 HETATM 33 O UNK 0 -2.395 0.968 6.932 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.429 0.358 7.716 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.982 -0.731 6.955 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.129 -0.405 6.151 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.148 -1.395 4.979 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.070 -2.735 5.475 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.117 1.051 5.672 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.229 1.290 4.801 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.907 2.085 3.655 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.801 3.452 4.061 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.468 4.301 2.950 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.146 5.704 3.495 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.383 6.472 2.564 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.628 4.319 1.920 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.282 5.210 0.852 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.321 5.537 -0.053 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.382 4.589 -1.133 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.181 4.558 -1.931 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.366 3.461 -2.974 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.927 5.921 -2.587 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.706 5.949 -3.344 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.879 7.011 -1.510 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.787 8.282 -2.180 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.119 6.958 -0.616 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.255 7.380 -1.400 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.868 2.871 1.445 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.067 2.750 0.658 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.038 1.913 2.628 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.072 0.569 2.120 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.231 1.969 6.904 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.737 3.278 6.576 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.475 1.419 8.129 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.419 0.841 9.046 0.00 0.00 O+0 HETATM 66 C UNK 0 1.058 1.716 7.200 0.00 0.00 C+0 HETATM 67 C UNK 0 1.898 0.933 6.181 0.00 0.00 C+0 HETATM 68 C UNK 0 1.167 0.030 5.136 0.00 0.00 C+0 HETATM 69 C UNK 0 1.992 0.179 3.815 0.00 0.00 C+0 HETATM 70 C UNK 0 2.655 -4.875 3.543 0.00 0.00 C+0 HETATM 71 C UNK 0 3.482 -6.125 3.976 0.00 0.00 C+0 HETATM 72 C UNK 0 3.702 -3.818 3.127 0.00 0.00 C+0 HETATM 73 O UNK 0 3.079 -2.623 2.680 0.00 0.00 O+0 HETATM 74 O UNK 0 1.269 -7.593 0.119 0.00 0.00 O+0 HETATM 75 C UNK 0 0.605 -7.828 -1.125 0.00 0.00 C+0 HETATM 76 C UNK 0 1.568 -7.794 -2.319 0.00 0.00 C+0 HETATM 77 O UNK 0 2.432 -8.933 -2.279 0.00 0.00 O+0 HETATM 78 C UNK 0 2.404 -6.512 -2.301 0.00 0.00 C+0 HETATM 79 O UNK 0 1.561 -5.396 -2.651 0.00 0.00 O+0 HETATM 80 C UNK 0 5.292 -4.067 -2.498 0.00 0.00 C+0 HETATM 81 O UNK 0 6.142 -4.626 -3.516 0.00 0.00 O+0 HETATM 82 C UNK 0 5.933 -2.784 -1.969 0.00 0.00 C+0 HETATM 83 O UNK 0 6.230 -1.829 -3.012 0.00 0.00 O+0 HETATM 84 C UNK 0 5.065 -1.362 -3.697 0.00 0.00 C+0 HETATM 85 O UNK 0 4.932 -2.111 -4.905 0.00 0.00 O+0 HETATM 86 C UNK 0 4.439 -1.352 -6.021 0.00 0.00 C+0 HETATM 87 C UNK 0 3.393 -0.294 -5.636 0.00 0.00 C+0 HETATM 88 O UNK 0 2.237 -1.019 -5.168 0.00 0.00 O+0 HETATM 89 C UNK 0 0.993 -0.370 -5.460 0.00 0.00 C+0 HETATM 90 O UNK 0 0.036 -0.940 -4.556 0.00 0.00 O+0 HETATM 91 C UNK 0 -1.344 -0.617 -4.805 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.140 -1.921 -4.984 0.00 0.00 C+0 HETATM 93 O UNK 0 -1.636 -2.717 -6.045 0.00 0.00 O+0 HETATM 94 C UNK 0 -1.612 0.407 -5.933 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.322 1.698 -5.343 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.977 2.804 -5.971 0.00 0.00 C+0 HETATM 97 O UNK 0 -1.092 3.444 -6.880 0.00 0.00 O+0 HETATM 98 C UNK 0 -0.011 4.170 -6.293 0.00 0.00 C+0 HETATM 99 C UNK 0 1.319 3.593 -6.810 0.00 0.00 C+0 HETATM 100 O UNK 0 2.441 4.397 -6.464 0.00 0.00 O+0 HETATM 101 C UNK 0 -0.023 4.261 -4.752 0.00 0.00 C+0 HETATM 102 O UNK 0 0.974 5.206 -4.333 0.00 0.00 O+0 HETATM 103 C UNK 0 -1.426 4.649 -4.255 0.00 0.00 C+0 HETATM 104 O UNK 0 -1.588 4.499 -2.832 0.00 0.00 O+0 HETATM 105 C UNK 0 -0.874 5.419 -2.018 0.00 0.00 C+0 HETATM 106 O UNK 0 0.265 4.805 -1.428 0.00 0.00 O+0 HETATM 107 C UNK 0 -0.019 3.643 -0.638 0.00 0.00 C+0 HETATM 108 C UNK 0 0.336 2.382 -1.436 0.00 0.00 C+0 HETATM 109 O UNK 0 0.555 1.284 -0.543 0.00 0.00 O+0 HETATM 110 C UNK 0 0.517 0.042 -1.254 0.00 0.00 C+0 HETATM 111 O UNK 0 -0.852 -0.384 -1.205 0.00 0.00 O+0 HETATM 112 C UNK 0 -1.067 -1.710 -0.710 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.553 -2.016 -0.855 0.00 0.00 C+0 HETATM 114 C UNK 0 -0.185 -2.676 -1.500 0.00 0.00 C+0 HETATM 115 O UNK 0 -0.473 -4.042 -1.213 0.00 0.00 O+0 HETATM 116 C UNK 0 1.299 -2.374 -1.228 0.00 0.00 C+0 HETATM 117 O UNK 0 2.040 -2.637 -2.438 0.00 0.00 O+0 HETATM 118 C UNK 0 1.529 -0.960 -0.644 0.00 0.00 C+0 HETATM 119 O UNK 0 2.916 -0.615 -0.823 0.00 0.00 O+0 HETATM 120 C UNK 0 3.358 0.478 -0.011 0.00 0.00 C+0 HETATM 121 O UNK 0 3.451 1.662 -0.807 0.00 0.00 O+0 HETATM 122 C UNK 0 3.897 2.792 -0.041 0.00 0.00 C+0 HETATM 123 C UNK 0 3.902 4.046 -0.929 0.00 0.00 C+0 HETATM 124 O UNK 0 4.108 5.232 -0.166 0.00 0.00 O+0 HETATM 125 C UNK 0 5.303 2.540 0.533 0.00 0.00 C+0 HETATM 126 O UNK 0 5.734 3.633 1.354 0.00 0.00 O+0 HETATM 127 C UNK 0 5.308 1.253 1.356 0.00 0.00 C+0 HETATM 128 O UNK 0 6.654 0.975 1.774 0.00 0.00 O+0 HETATM 129 C UNK 0 4.753 0.101 0.527 0.00 0.00 C+0 HETATM 130 O UNK 0 4.712 -1.084 1.337 0.00 0.00 O+0 HETATM 131 C UNK 0 -1.468 3.548 -0.111 0.00 0.00 C+0 HETATM 132 O UNK 0 -1.523 2.693 1.043 0.00 0.00 O+0 HETATM 133 C UNK 0 -1.993 4.944 0.238 0.00 0.00 C+0 HETATM 134 O UNK 0 -3.400 4.856 0.513 0.00 0.00 O+0 HETATM 135 C UNK 0 -1.779 5.962 -0.895 0.00 0.00 C+0 HETATM 136 O UNK 0 -1.201 7.156 -0.327 0.00 0.00 O+0 HETATM 137 C UNK 0 -2.516 3.758 -4.886 0.00 0.00 C+0 HETATM 138 O UNK 0 -3.546 4.601 -5.429 0.00 0.00 O+0 HETATM 139 C UNK 0 -0.738 0.203 -7.181 0.00 0.00 C+0 HETATM 140 O UNK 0 -1.461 -0.406 -8.258 0.00 0.00 O+0 HETATM 141 C UNK 0 0.528 -0.621 -6.913 0.00 0.00 C+0 HETATM 142 O UNK 0 1.491 -0.276 -7.924 0.00 0.00 O+0 HETATM 143 C UNK 0 3.967 0.688 -4.584 0.00 0.00 C+0 HETATM 144 O UNK 0 2.987 1.018 -3.591 0.00 0.00 O+0 HETATM 145 C UNK 0 5.250 0.139 -3.950 0.00 0.00 C+0 HETATM 146 O UNK 0 5.567 0.855 -2.749 0.00 0.00 O+0 HETATM 147 C UNK 0 7.264 -3.094 -1.262 0.00 0.00 C+0 HETATM 148 O UNK 0 7.575 -1.953 -0.431 0.00 0.00 O+0 HETATM 149 H UNK 0 9.084 -5.249 -0.971 0.00 0.00 H+0 HETATM 150 H UNK 0 7.721 -5.826 -1.941 0.00 0.00 H+0 HETATM 151 H UNK 0 7.913 -6.403 -0.295 0.00 0.00 H+0 HETATM 152 H UNK 0 7.586 -4.136 0.599 0.00 0.00 H+0 HETATM 153 H UNK 0 5.336 -6.079 -1.674 0.00 0.00 H+0 HETATM 154 H UNK 0 3.770 -7.078 -0.687 0.00 0.00 H+0 HETATM 155 H UNK 0 1.214 -5.530 -0.038 0.00 0.00 H+0 HETATM 156 H UNK 0 1.710 -4.305 1.670 0.00 0.00 H+0 HETATM 157 H UNK 0 0.436 -6.518 3.356 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.135 -6.056 1.771 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.389 -4.738 3.339 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.333 -3.712 2.414 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.787 -5.550 5.513 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.217 -4.365 6.645 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.632 -4.020 5.646 0.00 0.00 H+0 HETATM 164 H UNK 0 1.540 -5.457 5.247 0.00 0.00 H+0 HETATM 165 H UNK 0 3.491 -4.048 6.013 0.00 0.00 H+0 HETATM 166 H UNK 0 1.995 -3.980 6.874 0.00 0.00 H+0 HETATM 167 H UNK 0 2.907 -1.785 6.717 0.00 0.00 H+0 HETATM 168 H UNK 0 3.135 -1.899 5.005 0.00 0.00 H+0 HETATM 169 H UNK 0 0.798 -1.006 7.706 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.737 -1.287 6.879 0.00 0.00 H+0 HETATM 171 H UNK 0 0.295 -2.614 7.371 0.00 0.00 H+0 HETATM 172 H UNK 0 0.863 -2.143 3.539 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.859 -2.144 4.809 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.400 -1.932 3.131 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.182 0.192 4.142 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.633 2.170 5.017 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.110 2.865 3.270 0.00 0.00 H+0 HETATM 178 H UNK 0 1.237 2.920 4.382 0.00 0.00 H+0 HETATM 179 H UNK 0 0.547 6.492 4.063 0.00 0.00 H+0 HETATM 180 H UNK 0 0.516 5.297 2.756 0.00 0.00 H+0 HETATM 181 H UNK 0 1.792 5.239 3.978 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.883 4.682 3.370 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.818 5.923 4.628 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.321 4.282 5.024 0.00 0.00 H+0 HETATM 185 H UNK 0 1.291 4.610 6.308 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.035 5.746 6.476 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.160 3.923 8.128 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.577 3.995 7.118 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.004 -0.119 8.607 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.019 -0.603 6.763 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.061 -1.305 4.384 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.285 -1.244 4.324 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.413 -2.702 6.198 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.177 1.256 5.146 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.960 1.732 3.223 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.558 3.911 2.480 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.564 5.621 4.419 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.064 6.249 3.737 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.172 7.314 3.007 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.537 4.693 2.409 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.296 5.509 0.450 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.331 4.269 -1.302 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.577 2.504 -2.484 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.223 3.677 -3.621 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.476 3.341 -3.597 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.732 6.152 -3.295 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.522 6.909 -3.451 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.969 6.907 -0.910 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.708 8.608 -2.256 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.010 7.686 0.196 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.666 6.578 -1.779 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.044 2.538 0.801 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.872 3.158 -0.212 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.007 2.085 3.115 0.00 0.00 H+0 HETATM 215 H UNK 0 -7.792 0.567 1.458 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.289 2.111 7.158 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.219 3.543 5.764 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.975 2.239 8.658 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.900 1.579 9.461 0.00 0.00 H+0 HETATM 220 H UNK 0 0.956 1.095 8.097 0.00 0.00 H+0 HETATM 221 H UNK 0 1.677 2.559 7.537 0.00 0.00 H+0 HETATM 222 H UNK 0 2.497 1.686 5.651 0.00 0.00 H+0 HETATM 223 H UNK 0 2.654 0.360 6.727 0.00 0.00 H+0 HETATM 224 H UNK 0 3.028 -0.147 3.942 0.00 0.00 H+0 HETATM 225 H UNK 0 1.556 -0.358 2.970 0.00 0.00 H+0 HETATM 226 H UNK 0 2.056 1.218 3.481 0.00 0.00 H+0 HETATM 227 H UNK 0 2.832 -6.989 4.151 0.00 0.00 H+0 HETATM 228 H UNK 0 4.218 -6.413 3.217 0.00 0.00 H+0 HETATM 229 H UNK 0 4.042 -5.937 4.899 0.00 0.00 H+0 HETATM 230 H UNK 0 4.383 -3.575 3.948 0.00 0.00 H+0 HETATM 231 H UNK 0 4.320 -4.189 2.301 0.00 0.00 H+0 HETATM 232 H UNK 0 3.800 -1.970 2.564 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.195 -7.088 -1.242 0.00 0.00 H+0 HETATM 234 H UNK 0 0.139 -8.816 -1.052 0.00 0.00 H+0 HETATM 235 H UNK 0 0.976 -7.857 -3.240 0.00 0.00 H+0 HETATM 236 H UNK 0 2.844 -9.023 -3.156 0.00 0.00 H+0 HETATM 237 H UNK 0 3.189 -6.562 -3.064 0.00 0.00 H+0 HETATM 238 H UNK 0 2.124 -4.588 -2.580 0.00 0.00 H+0 HETATM 239 H UNK 0 4.339 -3.869 -2.996 0.00 0.00 H+0 HETATM 240 H UNK 0 6.170 -3.941 -4.219 0.00 0.00 H+0 HETATM 241 H UNK 0 5.254 -2.298 -1.261 0.00 0.00 H+0 HETATM 242 H UNK 0 4.179 -1.511 -3.075 0.00 0.00 H+0 HETATM 243 H UNK 0 4.005 -2.075 -6.720 0.00 0.00 H+0 HETATM 244 H UNK 0 5.295 -0.887 -6.522 0.00 0.00 H+0 HETATM 245 H UNK 0 3.154 0.287 -6.528 0.00 0.00 H+0 HETATM 246 H UNK 0 1.088 0.698 -5.240 0.00 0.00 H+0 HETATM 247 H UNK 0 -1.704 -0.171 -3.869 0.00 0.00 H+0 HETATM 248 H UNK 0 -3.195 -1.708 -5.184 0.00 0.00 H+0 HETATM 249 H UNK 0 -2.091 -2.530 -4.078 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.795 -3.096 -5.729 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.680 0.377 -6.184 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.829 2.454 -6.566 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.079 5.193 -6.686 0.00 0.00 H+0 HETATM 254 H UNK 0 1.291 3.503 -7.901 0.00 0.00 H+0 HETATM 255 H UNK 0 1.485 2.586 -6.420 0.00 0.00 H+0 HETATM 256 H UNK 0 2.388 4.575 -5.501 0.00 0.00 H+0 HETATM 257 H UNK 0 0.270 3.306 -4.305 0.00 0.00 H+0 HETATM 258 H UNK 0 0.734 6.088 -4.675 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.624 5.702 -4.493 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.520 6.274 -2.605 0.00 0.00 H+0 HETATM 261 H UNK 0 0.659 3.690 0.224 0.00 0.00 H+0 HETATM 262 H UNK 0 -0.467 2.148 -2.146 0.00 0.00 H+0 HETATM 263 H UNK 0 1.245 2.548 -2.023 0.00 0.00 H+0 HETATM 264 H UNK 0 0.788 0.205 -2.303 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.834 -1.746 0.362 0.00 0.00 H+0 HETATM 266 H UNK 0 -2.801 -3.009 -0.469 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.146 -1.276 -0.306 0.00 0.00 H+0 HETATM 268 H UNK 0 -2.870 -1.953 -1.900 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.384 -2.544 -2.567 0.00 0.00 H+0 HETATM 270 H UNK 0 0.083 -4.571 -1.827 0.00 0.00 H+0 HETATM 271 H UNK 0 1.699 -3.094 -0.506 0.00 0.00 H+0 HETATM 272 H UNK 0 1.844 -1.921 -3.082 0.00 0.00 H+0 HETATM 273 H UNK 0 1.337 -1.028 0.436 0.00 0.00 H+0 HETATM 274 H UNK 0 2.672 0.636 0.830 0.00 0.00 H+0 HETATM 275 H UNK 0 3.193 2.971 0.783 0.00 0.00 H+0 HETATM 276 H UNK 0 4.681 3.980 -1.696 0.00 0.00 H+0 HETATM 277 H UNK 0 2.952 4.146 -1.460 0.00 0.00 H+0 HETATM 278 H UNK 0 4.840 5.042 0.460 0.00 0.00 H+0 HETATM 279 H UNK 0 6.033 2.447 -0.281 0.00 0.00 H+0 HETATM 280 H UNK 0 6.531 3.297 1.818 0.00 0.00 H+0 HETATM 281 H UNK 0 4.732 1.380 2.281 0.00 0.00 H+0 HETATM 282 H UNK 0 6.660 0.025 2.013 0.00 0.00 H+0 HETATM 283 H UNK 0 5.440 -0.116 -0.297 0.00 0.00 H+0 HETATM 284 H UNK 0 4.407 -1.789 0.724 0.00 0.00 H+0 HETATM 285 H UNK 0 -2.139 3.091 -0.848 0.00 0.00 H+0 HETATM 286 H UNK 0 -1.108 1.847 0.782 0.00 0.00 H+0 HETATM 287 H UNK 0 -1.519 5.283 1.165 0.00 0.00 H+0 HETATM 288 H UNK 0 -3.631 5.617 1.090 0.00 0.00 H+0 HETATM 289 H UNK 0 -2.739 6.265 -1.325 0.00 0.00 H+0 HETATM 290 H UNK 0 -0.267 6.950 -0.129 0.00 0.00 H+0 HETATM 291 H UNK 0 -3.002 3.147 -4.115 0.00 0.00 H+0 HETATM 292 H UNK 0 -3.976 5.043 -4.661 0.00 0.00 H+0 HETATM 293 H UNK 0 -0.422 1.172 -7.578 0.00 0.00 H+0 HETATM 294 H UNK 0 -2.169 0.206 -8.528 0.00 0.00 H+0 HETATM 295 H UNK 0 0.344 -1.689 -7.056 0.00 0.00 H+0 HETATM 296 H UNK 0 1.058 -0.497 -8.772 0.00 0.00 H+0 HETATM 297 H UNK 0 4.223 1.634 -5.076 0.00 0.00 H+0 HETATM 298 H UNK 0 3.486 1.285 -2.785 0.00 0.00 H+0 HETATM 299 H UNK 0 6.093 0.291 -4.636 0.00 0.00 H+0 HETATM 300 H UNK 0 6.313 0.354 -2.356 0.00 0.00 H+0 HETATM 301 H UNK 0 8.085 -3.158 -1.987 0.00 0.00 H+0 HETATM 302 H UNK 0 8.479 -2.082 -0.095 0.00 0.00 H+0 CONECT 1 2 149 150 151 CONECT 2 3 147 1 152 CONECT 3 4 2 CONECT 4 80 3 5 153 CONECT 5 6 4 CONECT 6 7 78 5 154 CONECT 7 6 74 8 155 CONECT 8 9 7 CONECT 9 10 70 8 156 CONECT 10 9 11 157 158 CONECT 11 10 12 159 160 CONECT 12 11 14 19 13 CONECT 13 12 161 162 163 CONECT 14 70 12 15 164 CONECT 15 14 16 165 166 CONECT 16 15 17 167 168 CONECT 17 16 19 68 18 CONECT 18 17 169 170 171 CONECT 19 12 17 20 172 CONECT 20 19 21 173 174 CONECT 21 22 20 175 CONECT 22 21 68 23 CONECT 23 22 30 24 176 CONECT 24 23 25 177 178 CONECT 25 28 24 26 27 CONECT 26 25 179 180 181 CONECT 27 25 182 183 184 CONECT 28 29 25 185 186 CONECT 29 30 28 187 188 CONECT 30 66 23 29 31 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 64 35 33 189 CONECT 35 36 34 CONECT 36 39 35 37 190 CONECT 37 38 36 191 192 CONECT 38 37 193 CONECT 39 62 36 40 194 CONECT 40 39 41 CONECT 41 60 42 40 195 CONECT 42 43 41 CONECT 43 46 42 44 196 CONECT 44 45 43 197 198 CONECT 45 44 199 CONECT 46 58 43 47 200 CONECT 47 48 46 CONECT 48 56 49 47 201 CONECT 49 48 50 CONECT 50 49 52 51 202 CONECT 51 50 203 204 205 CONECT 52 54 50 53 206 CONECT 53 52 207 CONECT 54 52 56 55 208 CONECT 55 54 209 CONECT 56 54 48 57 210 CONECT 57 56 211 CONECT 58 60 46 59 212 CONECT 59 58 213 CONECT 60 41 58 61 214 CONECT 61 60 215 CONECT 62 64 39 63 216 CONECT 63 62 217 CONECT 64 34 62 65 218 CONECT 65 64 219 CONECT 66 67 30 220 221 CONECT 67 68 66 222 223 CONECT 68 17 22 67 69 CONECT 69 68 224 225 226 CONECT 70 9 14 71 72 CONECT 71 70 227 228 229 CONECT 72 70 73 230 231 CONECT 73 72 232 CONECT 74 75 7 CONECT 75 76 74 233 234 CONECT 76 78 75 77 235 CONECT 77 76 236 CONECT 78 6 76 79 237 CONECT 79 78 238 CONECT 80 82 4 81 239 CONECT 81 80 240 CONECT 82 83 147 80 241 CONECT 83 82 84 CONECT 84 145 85 83 242 CONECT 85 86 84 CONECT 86 87 85 243 244 CONECT 87 143 86 88 245 CONECT 88 87 89 CONECT 89 141 90 88 246 CONECT 90 91 89 CONECT 91 94 90 92 247 CONECT 92 93 91 248 249 CONECT 93 92 250 CONECT 94 139 91 95 251 CONECT 95 94 96 CONECT 96 137 97 95 252 CONECT 97 98 96 CONECT 98 101 97 99 253 CONECT 99 100 98 254 255 CONECT 100 99 256 CONECT 101 103 98 102 257 CONECT 102 101 258 CONECT 103 137 101 104 259 CONECT 104 103 105 CONECT 105 135 106 104 260 CONECT 106 107 105 CONECT 107 131 106 108 261 CONECT 108 109 107 262 263 CONECT 109 108 110 CONECT 110 118 111 109 264 CONECT 111 110 112 CONECT 112 111 114 113 265 CONECT 113 112 266 267 268 CONECT 114 116 112 115 269 CONECT 115 114 270 CONECT 116 114 118 117 271 CONECT 117 116 272 CONECT 118 116 110 119 273 CONECT 119 120 118 CONECT 120 129 121 119 274 CONECT 121 122 120 CONECT 122 125 121 123 275 CONECT 123 124 122 276 277 CONECT 124 123 278 CONECT 125 127 122 126 279 CONECT 126 125 280 CONECT 127 129 125 128 281 CONECT 128 127 282 CONECT 129 120 127 130 283 CONECT 130 129 284 CONECT 131 133 107 132 285 CONECT 132 131 286 CONECT 133 134 135 131 287 CONECT 134 133 288 CONECT 135 136 105 133 289 CONECT 136 135 290 CONECT 137 96 103 138 291 CONECT 138 137 292 CONECT 139 141 94 140 293 CONECT 140 139 294 CONECT 141 89 139 142 295 CONECT 142 141 296 CONECT 143 144 145 87 297 CONECT 144 143 298 CONECT 145 84 143 146 299 CONECT 146 145 300 CONECT 147 82 2 148 301 CONECT 148 147 302 CONECT 149 1 CONECT 150 1 CONECT 151 1 CONECT 152 2 CONECT 153 4 CONECT 154 6 CONECT 155 7 CONECT 156 9 CONECT 157 10 CONECT 158 10 CONECT 159 11 CONECT 160 11 CONECT 161 13 CONECT 162 13 CONECT 163 13 CONECT 164 14 CONECT 165 15 CONECT 166 15 CONECT 167 16 CONECT 168 16 CONECT 169 18 CONECT 170 18 CONECT 171 18 CONECT 172 19 CONECT 173 20 CONECT 174 20 CONECT 175 21 CONECT 176 23 CONECT 177 24 CONECT 178 24 CONECT 179 26 CONECT 180 26 CONECT 181 26 CONECT 182 27 CONECT 183 27 CONECT 184 27 CONECT 185 28 CONECT 186 28 CONECT 187 29 CONECT 188 29 CONECT 189 34 CONECT 190 36 CONECT 191 37 CONECT 192 37 CONECT 193 38 CONECT 194 39 CONECT 195 41 CONECT 196 43 CONECT 197 44 CONECT 198 44 CONECT 199 45 CONECT 200 46 CONECT 201 48 CONECT 202 50 CONECT 203 51 CONECT 204 51 CONECT 205 51 CONECT 206 52 CONECT 207 53 CONECT 208 54 CONECT 209 55 CONECT 210 56 CONECT 211 57 CONECT 212 58 CONECT 213 59 CONECT 214 60 CONECT 215 61 CONECT 216 62 CONECT 217 63 CONECT 218 64 CONECT 219 65 CONECT 220 66 CONECT 221 66 CONECT 222 67 CONECT 223 67 CONECT 224 69 CONECT 225 69 CONECT 226 69 CONECT 227 71 CONECT 228 71 CONECT 229 71 CONECT 230 72 CONECT 231 72 CONECT 232 73 CONECT 233 75 CONECT 234 75 CONECT 235 76 CONECT 236 77 CONECT 237 78 CONECT 238 79 CONECT 239 80 CONECT 240 81 CONECT 241 82 CONECT 242 84 CONECT 243 86 CONECT 244 86 CONECT 245 87 CONECT 246 89 CONECT 247 91 CONECT 248 92 CONECT 249 92 CONECT 250 93 CONECT 251 94 CONECT 252 96 CONECT 253 98 CONECT 254 99 CONECT 255 99 CONECT 256 100 CONECT 257 101 CONECT 258 102 CONECT 259 103 CONECT 260 105 CONECT 261 107 CONECT 262 108 CONECT 263 108 CONECT 264 110 CONECT 265 112 CONECT 266 113 CONECT 267 113 CONECT 268 113 CONECT 269 114 CONECT 270 115 CONECT 271 116 CONECT 272 117 CONECT 273 118 CONECT 274 120 CONECT 275 122 CONECT 276 123 CONECT 277 123 CONECT 278 124 CONECT 279 125 CONECT 280 126 CONECT 281 127 CONECT 282 128 CONECT 283 129 CONECT 284 130 CONECT 285 131 CONECT 286 132 CONECT 287 133 CONECT 288 134 CONECT 289 135 CONECT 290 136 CONECT 291 137 CONECT 292 138 CONECT 293 139 CONECT 294 140 CONECT 295 141 CONECT 296 142 CONECT 297 143 CONECT 298 144 CONECT 299 145 CONECT 300 146 CONECT 301 147 CONECT 302 148 MASTER 0 0 0 0 0 0 0 0 302 0 634 0 END SMILES for NP0035412 (clematochinenoside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])C([H])([H])O[C@@]([H])(O[C@@]7([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])C([H])([H])C([H])([H])[C@]%10(C([H])([H])[H])[C@@]%11([H])C([H])([H])C([H])=C%12[C@]%13([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%13(C(=O)O[C@]%13([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%14([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%15([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%15([H])O[H])[C@]([H])(O[H])[C@@]%14([H])O[H])[C@]([H])(O[H])[C@@]%13([H])O[H])C([H])([H])C([H])([H])[C@@]%12(C([H])([H])[H])[C@]%11(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%10([H])[C@]9(C([H])([H])[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]8([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]7([H])O[H])[C@]([H])(O[H])[C@]6([H])O[H])O[C@]5([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0035412 (clematochinenoside B)InChI=1S/C94H154O54/c1-30-46(102)54(110)62(118)78(130-30)141-70-39(24-98)136-82(66(122)59(70)115)142-71-40(25-99)137-83(67(123)60(71)116)148-88(126)94-18-16-89(4,5)20-34(94)33-10-11-44-90(6)14-13-45(91(7,29-100)43(90)12-15-93(44,9)92(33,8)17-19-94)140-87-75(49(105)35(101)26-127-87)146-84-68(124)73(48(104)32(3)131-84)144-77-61(117)52(108)42(27-128-77)138-79-65(121)58(114)72(38(23-97)135-79)143-85-69(125)74(53(109)37(22-96)134-85)145-81-64(120)56(112)51(107)41(139-81)28-129-86-76(57(113)47(103)31(2)132-86)147-80-63(119)55(111)50(106)36(21-95)133-80/h10,30-32,34-87,95-125H,11-29H2,1-9H3/t30-,31-,32-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,90-,91-,92+,93+,94-/m0/s1 3D Structure for NP0035412 (clematochinenoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C94H154O54 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2148.2120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2146.93044 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])C([H])([H])O[C@@]([H])(O[C@@]7([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[C@@]9([H])C([H])([H])C([H])([H])[C@]%10(C([H])([H])[H])[C@@]%11([H])C([H])([H])C([H])=C%12[C@]%13([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%13(C(=O)O[C@]%13([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%14([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%15([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%15([H])O[H])[C@]([H])(O[H])[C@@]%14([H])O[H])[C@]([H])(O[H])[C@@]%13([H])O[H])C([H])([H])C([H])([H])[C@@]%12(C([H])([H])[H])[C@]%11(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%10([H])[C@]9(C([H])([H])[H])C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]8([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]7([H])O[H])[C@]([H])(O[H])[C@]6([H])O[H])O[C@]5([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H154O54/c1-30-46(102)54(110)62(118)78(130-30)141-70-39(24-98)136-82(66(122)59(70)115)142-71-40(25-99)137-83(67(123)60(71)116)148-88(126)94-18-16-89(4,5)20-34(94)33-10-11-44-90(6)14-13-45(91(7,29-100)43(90)12-15-93(44,9)92(33,8)17-19-94)140-87-75(49(105)35(101)26-127-87)146-84-68(124)73(48(104)32(3)131-84)144-77-61(117)52(108)42(27-128-77)138-79-65(121)58(114)72(38(23-97)135-79)143-85-69(125)74(53(109)37(22-96)134-85)145-81-64(120)56(112)51(107)41(139-81)28-129-86-76(57(113)47(103)31(2)132-86)147-80-63(119)55(111)50(106)36(21-95)133-80/h10,30-32,34-87,95-125H,11-29H2,1-9H3/t30-,31-,32-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,90-,91-,92+,93+,94-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PSCMLXYXUXLZAT-IBCPHFIKSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
