Showing NP-Card for gummiferaoside A (NP0032714)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:26:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032714 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gummiferaoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | gummiferaoside A is found in Albizia gummifera. It was first documented in 2007 (Cao, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032714 (gummiferaoside A)
Mrv1652306202101263D
312325 0 0 0 0 999 V2000
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2.7272 4.0799 8.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 2.4209 8.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
100101 1 0 0 0 0
2 1 2 3 0 0 0
3140 1 1 0 0 0
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25 24 1 0 0 0 0
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28 29 2 0 0 0 0
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19 21 1 0 0 0 0
21 22 2 3 0 0 0
19 18 1 1 0 0 0
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12 10 1 0 0 0 0
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42 43 1 0 0 0 0
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46 47 1 0 0 0 0
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40 41 1 0 0 0 0
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14166 1 1 0 0 0
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133294 1 0 0 0 0
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90244 1 0 0 0 0
90245 1 0 0 0 0
90246 1 0 0 0 0
89243 1 6 0 0 0
92248 1 0 0 0 0
M END
3D MOL for NP0032714 (gummiferaoside A)
RDKit 3D
312325 0 0 0 0 0 0 0 0999 V2000
5.3418 0.8310 6.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 0.2816 6.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 0.9607 5.7453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8726 0.0635 6.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.1636 4.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 -0.1232 3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 0.1447 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 0.0426 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -0.2433 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2677 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 1.2216 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -0.8019 -1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -0.8193 -2.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7950 0.0276 -3.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5942 0.9908 -4.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 -0.7834 -4.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -1.7495 -5.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9193 -1.1797 -6.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -1.0975 -7.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6053 -2.5099 -7.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 -0.3153 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 0.2351 -8.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -0.3699 -6.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -0.1226 -7.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8479 3.7518 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 3.5252 3.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 5.4752 0.9930 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1435 4.6362 -3.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 4.5193 -4.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3302 3.6563 -5.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 5.8982 -5.3867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3167 6.1265 -5.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 5.7255 -6.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6753 4.3078 -7.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 3.5680 -6.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 4.1172 -5.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8864 3.3058 -5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 5.5484 -6.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5132 5.5397 -6.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 6.2524 -6.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7134 6.0612 -8.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 7.0290 -4.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4126 8.2682 -5.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 6.7477 -3.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.2626 1.0367 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1172 1.6664 -3.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9038 3.1830 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 1.4545 -4.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 0.1813 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 0.7054 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -0.0944 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0181 -2.4013 3.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5897 -3.8322 2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8628 -4.1420 4.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2295 -3.7007 2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -4.7459 1.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -4.3820 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4497 -3.9808 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -5.0151 0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4843 -4.7167 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 -6.4542 0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5498 -6.8785 1.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 -6.5561 -0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2131 -7.9000 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 -5.5459 -0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1056 -4.9932 -1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0775 -5.7733 -2.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6032 -7.0335 -2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -6.9320 -3.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -6.5679 -5.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1437 -7.7314 -5.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1831 -5.6158 4.5302 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5638 -5.9247 4.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 -5.9252 5.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0581 -7.3212 6.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 -5.6239 6.2159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0987 -5.7164 7.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 -6.4188 7.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7318 -5.6982 9.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0075 -1.6405 -3.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -2.4195 -4.4857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8385 -3.8218 -4.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 -2.2897 -2.9710 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8180 -2.9899 -2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 2.2164 6.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 3.0719 6.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9493 3.8579 5.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 5.1144 5.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1356 4.9035 5.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 6.0279 6.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2183 7.0484 5.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 5.2501 7.2366 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9079 6.0270 8.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 3.9155 7.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9603 3.2410 8.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 1.8651 7.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 0.2525 7.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -0.7617 5.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 -0.9853 5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 0.1077 7.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 0.3842 5.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 1.7062 3.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 1.8203 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 -0.7466 3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -0.7214 3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 0.4038 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -1.2389 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 -0.1825 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 0.4952 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -0.4489 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 0.6407 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 0.4737 -4.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 1.4978 -5.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 1.7469 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -2.5255 -5.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -3.0769 -8.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -2.4887 -8.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0154 -3.0855 -7.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -0.2067 -9.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 0.1623 -7.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 0.7704 -9.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 0.5911 -6.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -0.9485 -6.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -1.0615 -8.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 0.5427 -8.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 -0.1943 -6.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 2.3545 -9.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 3.5773 -7.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 3.1098 -8.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2415 -0.1703 -4.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 0.4790 -4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 2.0493 -3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 3.1266 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 4.3335 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 2.8194 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 4.5266 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 3.6126 3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 5.6125 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 6.6139 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 6.4653 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 3.9157 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 4.8266 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 4.8057 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 3.9681 -4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 4.1588 -5.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 3.4157 -6.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 2.7208 -5.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 5.9852 -6.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 6.1882 -7.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 2.5294 -6.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 3.5394 -7.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1302 4.1443 -4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 2.4430 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 6.1141 -5.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9464 4.7594 -6.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 7.3315 -6.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 6.0266 -8.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 7.1638 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 8.4080 -5.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 7.5668 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 7.5738 -5.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 2.0651 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 0.0275 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 1.5375 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 3.6882 -4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 3.4378 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 3.6255 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6542 0.3887 -4.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3814 1.9029 -5.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2800 1.9089 -3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 1.7601 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 0.0730 3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 0.3820 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -1.6704 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 -4.2519 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1576 -3.8349 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 -4.5583 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -0.6874 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 -2.1998 3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -0.8196 5.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -1.5872 5.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 -2.7932 7.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -3.4599 6.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -3.4829 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.8097 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 -3.4666 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 -3.5075 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 -4.8996 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -3.6987 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -4.7737 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 -5.4169 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -7.1480 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -7.6980 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 -6.4034 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -7.9510 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -6.0383 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -5.9898 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -7.8953 -4.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 -6.1787 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 -5.9399 -5.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -8.1670 -6.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 -6.6071 -4.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7773 -5.7623 -6.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -4.1829 -3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 -4.0732 -3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -6.2820 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 -6.1515 3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -5.3667 6.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -7.4740 5.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -6.3805 5.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -6.4634 7.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -6.4293 8.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 -5.7611 10.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -4.4009 10.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 -6.1915 12.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 -7.6478 10.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -9.3267 10.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 -8.7877 8.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 -10.2301 8.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -7.7820 9.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 -8.1796 7.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 -4.9910 6.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 -5.1732 4.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2135 -4.6545 5.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 -1.2670 6.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 -2.7588 7.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5046 -2.3704 6.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -1.3477 4.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2463 -2.6706 4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 -3.9407 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8858 -2.6621 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2346 -1.1322 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9607 -4.4001 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6339 -3.9351 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8807 -3.8869 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 -1.1887 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2517 -2.5217 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4585 -0.8819 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 -1.7137 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 -2.8535 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7266 -1.2109 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 -2.3605 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 -1.9779 -4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -4.1535 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -2.7948 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 -2.9583 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 2.4725 6.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 5.5947 4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 4.4858 6.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 4.2037 4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 5.8509 5.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 6.5662 6.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 7.5283 6.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 5.1039 6.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 5.4057 9.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 4.0799 8.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 2.4209 8.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
100101 1 0
2 1 2 3
3140 1 1
102103 1 0
3 4 1 0
104105 1 0
82110 1 0
110108 1 0
108106 1 0
106 84 1 0
84 83 1 0
83 82 1 0
106107 1 0
108109 1 0
17136 1 0
136138 1 0
138 13 1 0
13 14 1 0
14 16 1 0
16 17 1 0
13 12 1 0
138139 1 0
136137 1 0
79 80 1 0
110111 1 0
85 86 1 0
79 78 1 0
80123 1 0
123126 1 0
76 78 1 0
76126 1 0
141140 1 0
141149 1 0
149147 1 0
147145 1 0
76 75 1 0
126127 1 0
127128 1 0
128129 1 0
75129 1 0
145143 1 0
143142 1 0
142141 1 0
145146 1 0
75 74 1 0
129131 1 0
72 73 2 0
73 74 1 0
72131 1 0
147148 1 0
54 61 1 0
61 59 1 0
59 57 1 0
72 67 1 0
131133 1 0
133134 1 0
134 33 1 0
67 33 1 0
57 56 1 0
56 55 1 0
55 54 1 0
57 58 1 0
59 60 1 0
61 62 1 0
67 68 1 0
33 32 1 0
32 31 1 0
31 69 1 0
69 68 1 0
80 81 1 0
112121 1 0
76 77 1 6
54 53 1 0
129130 1 6
121119 1 0
123124 1 6
119117 1 0
69 70 1 1
117114 1 0
31 30 1 0
114113 1 0
69 71 1 0
113112 1 0
134135 1 0
117118 1 0
131132 1 6
119120 1 0
123125 1 0
121122 1 0
33 34 1 1
30 28 1 0
149150 1 0
28 26 1 0
52 63 1 0
26 25 2 0
63 65 1 0
25 24 1 0
65 48 1 0
24 23 1 0
48 49 1 0
28 29 2 0
49 50 1 0
26 27 1 0
50 52 1 0
23 19 1 0
48 47 1 0
19 21 1 0
21 22 2 3
19 18 1 1
19 20 1 0
63 64 1 0
115116 1 0
12 10 1 0
112111 1 0
10 8 1 0
97104 1 0
8 7 2 0
104102 1 0
37 46 1 0
46 44 1 0
44 42 1 0
42 39 1 0
39 38 1 0
38 37 1 0
42 43 1 0
44 45 1 0
46 47 1 0
36 34 1 0
7 6 1 0
34 35 2 0
102100 1 0
40 41 1 0
6 5 1 0
100 99 1 0
10 11 2 0
99 98 1 0
8 9 1 0
98 97 1 0
5 3 1 0
87 95 1 0
95 93 1 0
93 91 1 0
91 89 1 0
89 88 1 0
88 87 1 0
93 94 1 0
95 96 1 0
3 2 1 0
91 92 1 0
143144 1 0
97 96 1 0
114115 1 0
84 85 1 0
82 81 1 0
50 51 1 0
52 53 1 0
65 66 1 0
17 18 1 0
14 15 1 0
39 40 1 0
37 36 1 0
89 90 1 0
87 86 1 0
146308 1 0
141302 1 6
145307 1 1
147309 1 6
148310 1 0
149311 1 1
150312 1 0
144304 1 0
144305 1 0
144306 1 0
143303 1 6
105260 1 0
97252 1 1
100255 1 6
101256 1 0
102257 1 1
103258 1 0
104259 1 6
99253 1 0
99254 1 0
122276 1 0
112266 1 6
117271 1 1
118272 1 0
119273 1 6
120274 1 0
121275 1 1
115268 1 0
115269 1 0
114267 1 6
116270 1 0
82238 1 1
106261 1 6
107262 1 0
108263 1 1
109264 1 0
110265 1 6
85240 1 0
85241 1 0
84239 1 1
62212 1 0
54204 1 6
57207 1 1
58208 1 0
59209 1 1
60210 1 0
61211 1 1
56205 1 0
56206 1 0
66216 1 0
52203 1 6
48198 1 6
51200 1 0
51201 1 0
51202 1 0
50199 1 1
65215 1 1
63213 1 1
64214 1 0
7161 1 0
6159 1 0
6160 1 0
5157 1 0
5158 1 0
9162 1 0
9163 1 0
9164 1 0
2153 1 0
1151 1 0
1152 1 0
4154 1 0
4155 1 0
4156 1 0
17170 1 6
13165 1 1
138300 1 1
139301 1 0
136298 1 6
137299 1 0
15167 1 0
15168 1 0
15169 1 0
14166 1 1
79235 1 0
79236 1 0
80237 1 1
78233 1 0
78234 1 0
126283 1 1
127284 1 0
127285 1 0
128286 1 0
128287 1 0
75229 1 6
73226 1 0
74227 1 0
74228 1 0
133294 1 0
133295 1 0
134296 1 1
67217 1 1
32186 1 0
32187 1 0
31185 1 6
68218 1 0
68219 1 0
77230 1 0
77231 1 0
77232 1 0
130288 1 0
130289 1 0
130290 1 0
124277 1 0
124278 1 0
124279 1 0
70220 1 0
70221 1 0
70222 1 0
71223 1 0
71224 1 0
71225 1 0
135297 1 0
132291 1 0
132292 1 0
132293 1 0
125280 1 0
125281 1 0
125282 1 0
25181 1 0
24179 1 0
24180 1 0
23177 1 0
23178 1 0
27182 1 0
27183 1 0
27184 1 0
21174 1 0
22175 1 0
22176 1 0
20171 1 0
20172 1 0
20173 1 0
37188 1 6
42193 1 1
43194 1 0
44195 1 6
45196 1 0
46197 1 6
40190 1 0
40191 1 0
39189 1 6
41192 1 0
87242 1 6
91247 1 6
93249 1 6
94250 1 0
95251 1 1
90244 1 0
90245 1 0
90246 1 0
89243 1 6
92248 1 0
M END
3D SDF for NP0032714 (gummiferaoside A)
Mrv1652306202101263D
312325 0 0 0 0 999 V2000
5.3418 0.8310 6.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 0.2816 6.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 0.9607 5.7453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8726 0.0635 6.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.1636 4.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0471 -0.1232 3.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1791 0.1447 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 0.0426 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -0.2433 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2677 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 1.2216 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -0.8019 -1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -0.8193 -2.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7950 0.0276 -3.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5942 0.9908 -4.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 -0.7834 -4.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -1.7495 -5.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9193 -1.1797 -6.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -1.0975 -7.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6053 -2.5099 -7.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 -0.3153 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 0.2351 -8.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -0.3699 -6.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4829 -0.1226 -7.9173 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6366 0.4593 -7.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 1.6851 -7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 2.7330 -8.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 2.1370 -6.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 3.2521 -5.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 1.1223 -5.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 0.8943 -4.2470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6414 1.0052 -3.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6800 0.5322 -2.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4028 1.2070 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 0.6881 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 2.5075 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 3.3583 -0.9600 C 0 0 2 0 0 0 0 0 0 0 0 0
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75129 1 0 0 0 0
145143 1 0 0 0 0
143142 1 0 0 0 0
142141 1 0 0 0 0
145146 1 0 0 0 0
75 74 1 0 0 0 0
129131 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
72131 1 0 0 0 0
147148 1 0 0 0 0
54 61 1 0 0 0 0
61 59 1 0 0 0 0
59 57 1 0 0 0 0
72 67 1 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
134 33 1 0 0 0 0
67 33 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
67 68 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
31 69 1 0 0 0 0
69 68 1 0 0 0 0
80 81 1 0 0 0 0
112121 1 0 0 0 0
76 77 1 6 0 0 0
54 53 1 0 0 0 0
129130 1 6 0 0 0
121119 1 0 0 0 0
123124 1 6 0 0 0
119117 1 0 0 0 0
69 70 1 1 0 0 0
117114 1 0 0 0 0
31 30 1 0 0 0 0
114113 1 0 0 0 0
69 71 1 0 0 0 0
113112 1 0 0 0 0
134135 1 0 0 0 0
117118 1 0 0 0 0
131132 1 6 0 0 0
119120 1 0 0 0 0
123125 1 0 0 0 0
121122 1 0 0 0 0
33 34 1 1 0 0 0
30 28 1 0 0 0 0
149150 1 0 0 0 0
28 26 1 0 0 0 0
52 63 1 0 0 0 0
26 25 2 0 0 0 0
63 65 1 0 0 0 0
25 24 1 0 0 0 0
65 48 1 0 0 0 0
24 23 1 0 0 0 0
48 49 1 0 0 0 0
28 29 2 0 0 0 0
49 50 1 0 0 0 0
26 27 1 0 0 0 0
50 52 1 0 0 0 0
23 19 1 0 0 0 0
48 47 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 3 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
63 64 1 0 0 0 0
115116 1 0 0 0 0
12 10 1 0 0 0 0
112111 1 0 0 0 0
10 8 1 0 0 0 0
97104 1 0 0 0 0
8 7 2 0 0 0 0
104102 1 0 0 0 0
37 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
36 34 1 0 0 0 0
7 6 1 0 0 0 0
34 35 2 0 0 0 0
102100 1 0 0 0 0
40 41 1 0 0 0 0
6 5 1 0 0 0 0
100 99 1 0 0 0 0
10 11 2 0 0 0 0
99 98 1 0 0 0 0
8 9 1 0 0 0 0
98 97 1 0 0 0 0
5 3 1 0 0 0 0
87 95 1 0 0 0 0
95 93 1 0 0 0 0
93 91 1 0 0 0 0
91 89 1 0 0 0 0
89 88 1 0 0 0 0
88 87 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
3 2 1 0 0 0 0
91 92 1 0 0 0 0
143144 1 0 0 0 0
97 96 1 0 0 0 0
114115 1 0 0 0 0
84 85 1 0 0 0 0
82 81 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
65 66 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 0 0 0 0
39 40 1 0 0 0 0
37 36 1 0 0 0 0
89 90 1 0 0 0 0
87 86 1 0 0 0 0
146308 1 0 0 0 0
141302 1 6 0 0 0
145307 1 1 0 0 0
147309 1 6 0 0 0
148310 1 0 0 0 0
149311 1 1 0 0 0
150312 1 0 0 0 0
144304 1 0 0 0 0
144305 1 0 0 0 0
144306 1 0 0 0 0
143303 1 6 0 0 0
105260 1 0 0 0 0
97252 1 1 0 0 0
100255 1 6 0 0 0
101256 1 0 0 0 0
102257 1 1 0 0 0
103258 1 0 0 0 0
104259 1 6 0 0 0
99253 1 0 0 0 0
99254 1 0 0 0 0
122276 1 0 0 0 0
112266 1 6 0 0 0
117271 1 1 0 0 0
118272 1 0 0 0 0
119273 1 6 0 0 0
120274 1 0 0 0 0
121275 1 1 0 0 0
115268 1 0 0 0 0
115269 1 0 0 0 0
114267 1 6 0 0 0
116270 1 0 0 0 0
82238 1 1 0 0 0
106261 1 6 0 0 0
107262 1 0 0 0 0
108263 1 1 0 0 0
109264 1 0 0 0 0
110265 1 6 0 0 0
85240 1 0 0 0 0
85241 1 0 0 0 0
84239 1 1 0 0 0
62212 1 0 0 0 0
54204 1 6 0 0 0
57207 1 1 0 0 0
58208 1 0 0 0 0
59209 1 1 0 0 0
60210 1 0 0 0 0
61211 1 1 0 0 0
56205 1 0 0 0 0
56206 1 0 0 0 0
66216 1 0 0 0 0
52203 1 6 0 0 0
48198 1 6 0 0 0
51200 1 0 0 0 0
51201 1 0 0 0 0
51202 1 0 0 0 0
50199 1 1 0 0 0
65215 1 1 0 0 0
63213 1 1 0 0 0
64214 1 0 0 0 0
7161 1 0 0 0 0
6159 1 0 0 0 0
6160 1 0 0 0 0
5157 1 0 0 0 0
5158 1 0 0 0 0
9162 1 0 0 0 0
9163 1 0 0 0 0
9164 1 0 0 0 0
2153 1 0 0 0 0
1151 1 0 0 0 0
1152 1 0 0 0 0
4154 1 0 0 0 0
4155 1 0 0 0 0
4156 1 0 0 0 0
17170 1 6 0 0 0
13165 1 1 0 0 0
138300 1 1 0 0 0
139301 1 0 0 0 0
136298 1 6 0 0 0
137299 1 0 0 0 0
15167 1 0 0 0 0
15168 1 0 0 0 0
15169 1 0 0 0 0
14166 1 1 0 0 0
79235 1 0 0 0 0
79236 1 0 0 0 0
80237 1 1 0 0 0
78233 1 0 0 0 0
78234 1 0 0 0 0
126283 1 1 0 0 0
127284 1 0 0 0 0
127285 1 0 0 0 0
128286 1 0 0 0 0
128287 1 0 0 0 0
75229 1 6 0 0 0
73226 1 0 0 0 0
74227 1 0 0 0 0
74228 1 0 0 0 0
133294 1 0 0 0 0
133295 1 0 0 0 0
134296 1 1 0 0 0
67217 1 1 0 0 0
32186 1 0 0 0 0
32187 1 0 0 0 0
31185 1 6 0 0 0
68218 1 0 0 0 0
68219 1 0 0 0 0
77230 1 0 0 0 0
77231 1 0 0 0 0
77232 1 0 0 0 0
130288 1 0 0 0 0
130289 1 0 0 0 0
130290 1 0 0 0 0
124277 1 0 0 0 0
124278 1 0 0 0 0
124279 1 0 0 0 0
70220 1 0 0 0 0
70221 1 0 0 0 0
70222 1 0 0 0 0
71223 1 0 0 0 0
71224 1 0 0 0 0
71225 1 0 0 0 0
135297 1 0 0 0 0
132291 1 0 0 0 0
132292 1 0 0 0 0
132293 1 0 0 0 0
125280 1 0 0 0 0
125281 1 0 0 0 0
125282 1 0 0 0 0
25181 1 0 0 0 0
24179 1 0 0 0 0
24180 1 0 0 0 0
23177 1 0 0 0 0
23178 1 0 0 0 0
27182 1 0 0 0 0
27183 1 0 0 0 0
27184 1 0 0 0 0
21174 1 0 0 0 0
22175 1 0 0 0 0
22176 1 0 0 0 0
20171 1 0 0 0 0
20172 1 0 0 0 0
20173 1 0 0 0 0
37188 1 6 0 0 0
42193 1 1 0 0 0
43194 1 0 0 0 0
44195 1 6 0 0 0
45196 1 0 0 0 0
46197 1 6 0 0 0
40190 1 0 0 0 0
40191 1 0 0 0 0
39189 1 6 0 0 0
41192 1 0 0 0 0
87242 1 6 0 0 0
91247 1 6 0 0 0
93249 1 6 0 0 0
94250 1 0 0 0 0
95251 1 1 0 0 0
90244 1 0 0 0 0
90245 1 0 0 0 0
90246 1 0 0 0 0
89243 1 6 0 0 0
92248 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032714
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43+,44-,45+,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-,85+,86+,87+,88+,89+,90+,91+,92+,93+,97-,98-,99+,100-,101-,102-/m1/s1
> <INCHI_KEY>
WWTIDCRMMJEMDR-ZPMXKQOOSA-N
> <FORMULA>
C102H162O48
> <MOLECULAR_WEIGHT>
2156.37
> <EXACT_MASS>
2155.023556976
> <JCHEM_ACCEPTOR_COUNT>
45
> <JCHEM_ATOM_COUNT>
312
> <JCHEM_AVERAGE_POLARIZABILITY>
220.3087692509053
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
-1.3792531893333295
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.93372390872859
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559518908002628
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6859093624287764
> <JCHEM_POLAR_SURFACE_AREA>
741.5600000000004
> <JCHEM_REFRACTIVITY>
507.15649999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032714 (gummiferaoside A)
RDKit 3D
312325 0 0 0 0 0 0 0 0999 V2000
5.3418 0.8310 6.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 0.2816 6.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 0.9607 5.7453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8726 0.0635 6.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.1636 4.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 -0.1232 3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 0.1447 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 0.0426 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -0.2433 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.2677 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 1.2216 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -0.8019 -1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -0.8193 -2.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7950 0.0276 -3.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5942 0.9908 -4.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 -0.7834 -4.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -1.7495 -5.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9193 -1.1797 -6.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -1.0975 -7.4178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6053 -2.5099 -7.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 -0.3153 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 0.2351 -8.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -0.3699 -6.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -0.1226 -7.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 0.4593 -7.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 1.6851 -7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 2.7330 -8.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 2.1370 -6.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 3.2521 -5.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 1.1223 -5.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 0.8943 -4.2470 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6414 1.0052 -3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 0.5322 -2.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4028 1.2070 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 0.6881 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 2.5075 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 3.3583 -0.9600 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9129 3.1243 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 4.1790 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8479 3.7518 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 3.5252 3.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 5.4752 0.9930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0184 6.5964 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 5.4393 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1254 4.7127 1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 4.8206 -1.0998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1439 5.6980 -1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 5.3994 -3.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1435 4.6362 -3.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 4.5193 -4.7426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3302 3.6563 -5.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 5.8982 -5.3867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3167 6.1265 -5.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 5.7255 -6.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6753 4.3078 -7.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 3.5680 -6.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 4.1172 -5.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8864 3.3058 -5.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 5.5484 -6.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5132 5.5397 -6.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 6.2524 -6.9974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7134 6.0612 -8.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 7.0290 -4.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4126 8.2682 -5.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 6.7477 -3.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8780 6.7262 -5.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 1.0140 -1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2626 1.0367 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1172 1.6664 -3.5431 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9038 3.1830 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 1.4545 -4.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 0.1813 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 0.7054 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -0.0944 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 -1.6136 1.8677 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0181 -2.4013 3.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5897 -3.8322 2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 -1.7267 3.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 -1.7173 5.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -2.9408 5.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4780 -4.1752 5.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -4.2097 5.7260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4606 -3.9277 4.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 -4.1420 4.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2295 -3.7007 2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -4.7459 1.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -4.3820 0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
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25181 1 0
24179 1 0
24180 1 0
23177 1 0
23178 1 0
27182 1 0
27183 1 0
27184 1 0
21174 1 0
22175 1 0
22176 1 0
20171 1 0
20172 1 0
20173 1 0
37188 1 6
42193 1 1
43194 1 0
44195 1 6
45196 1 0
46197 1 6
40190 1 0
40191 1 0
39189 1 6
41192 1 0
87242 1 6
91247 1 6
93249 1 6
94250 1 0
95251 1 1
90244 1 0
90245 1 0
90246 1 0
89243 1 6
92248 1 0
M END
PDB for NP0032714 (gummiferaoside A)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 5.342 0.831 6.849 0.00 0.00 C+0 HETATM 2 C UNK 0 4.330 0.282 6.160 0.00 0.00 C+0 HETATM 3 C UNK 0 3.025 0.961 5.745 0.00 0.00 C+0 HETATM 4 C UNK 0 1.873 0.064 6.228 0.00 0.00 C+0 HETATM 5 C UNK 0 3.010 1.164 4.207 0.00 0.00 C+0 HETATM 6 C UNK 0 3.047 -0.123 3.375 0.00 0.00 C+0 HETATM 7 C UNK 0 3.179 0.145 1.900 0.00 0.00 C+0 HETATM 8 C UNK 0 2.211 0.043 0.969 0.00 0.00 C+0 HETATM 9 C UNK 0 0.762 -0.243 1.200 0.00 0.00 C+0 HETATM 10 C UNK 0 2.622 0.268 -0.441 0.00 0.00 C+0 HETATM 11 O UNK 0 3.274 1.222 -0.834 0.00 0.00 O+0 HETATM 12 O UNK 0 2.237 -0.802 -1.180 0.00 0.00 O+0 HETATM 13 C UNK 0 2.706 -0.819 -2.552 0.00 0.00 C+0 HETATM 14 C UNK 0 1.795 0.028 -3.466 0.00 0.00 C+0 HETATM 15 C UNK 0 2.594 0.991 -4.340 0.00 0.00 C+0 HETATM 16 O UNK 0 0.924 -0.783 -4.263 0.00 0.00 O+0 HETATM 17 C UNK 0 1.532 -1.750 -5.126 0.00 0.00 C+0 HETATM 18 O UNK 0 1.919 -1.180 -6.378 0.00 0.00 O+0 HETATM 19 C UNK 0 0.921 -1.097 -7.418 0.00 0.00 C+0 HETATM 20 C UNK 0 0.605 -2.510 -7.939 0.00 0.00 C+0 HETATM 21 C UNK 0 1.547 -0.315 -8.568 0.00 0.00 C+0 HETATM 22 C UNK 0 2.769 0.235 -8.601 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.345 -0.370 -6.912 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.483 -0.123 -7.917 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.637 0.459 -7.146 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.189 1.685 -7.250 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.876 2.733 -8.268 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.055 2.137 -6.120 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.963 3.252 -5.632 0.00 0.00 O+0 HETATM 30 O UNK 0 -4.827 1.122 -5.669 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.972 0.894 -4.247 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.641 1.005 -3.507 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.680 0.532 -2.032 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.403 1.207 -1.462 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.294 0.688 -1.435 0.00 0.00 O+0 HETATM 36 O UNK 0 -2.640 2.507 -1.147 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.496 3.358 -0.960 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.913 3.124 0.333 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.003 4.179 0.689 0.00 0.00 C+0 HETATM 40 C UNK 0 0.848 3.752 1.888 0.00 0.00 C+0 HETATM 41 O UNK 0 0.047 3.525 3.048 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.788 5.475 0.993 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.018 6.596 0.531 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.171 5.439 0.305 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.125 4.713 1.087 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.026 4.821 -1.100 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.144 5.698 -1.831 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.054 5.399 -3.231 0.00 0.00 C+0 HETATM 49 O UNK 0 0.144 4.636 -3.395 0.00 0.00 O+0 HETATM 50 C UNK 0 0.620 4.519 -4.743 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.330 3.656 -5.567 0.00 0.00 C+0 HETATM 52 C UNK 0 0.898 5.898 -5.387 0.00 0.00 C+0 HETATM 53 O UNK 0 2.317 6.127 -5.559 0.00 0.00 O+0 HETATM 54 C UNK 0 2.799 5.726 -6.848 0.00 0.00 C+0 HETATM 55 O UNK 0 2.675 4.308 -7.002 0.00 0.00 O+0 HETATM 56 C UNK 0 3.881 3.568 -6.822 0.00 0.00 C+0 HETATM 57 C UNK 0 4.734 4.117 -5.684 0.00 0.00 C+0 HETATM 58 O UNK 0 5.886 3.306 -5.433 0.00 0.00 O+0 HETATM 59 C UNK 0 5.187 5.548 -6.012 0.00 0.00 C+0 HETATM 60 O UNK 0 6.513 5.540 -6.582 0.00 0.00 O+0 HETATM 61 C UNK 0 4.241 6.252 -6.997 0.00 0.00 C+0 HETATM 62 O UNK 0 4.713 6.061 -8.343 0.00 0.00 O+0 HETATM 63 C UNK 0 0.409 7.029 -4.468 0.00 0.00 C+0 HETATM 64 O UNK 0 0.413 8.268 -5.203 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.007 6.748 -3.984 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.878 6.726 -5.129 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.974 1.014 -1.275 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.263 1.037 -2.134 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.117 1.666 -3.543 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.904 3.183 -3.409 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.432 1.454 -4.323 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.040 0.181 0.024 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.414 0.705 1.089 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.809 -0.094 2.190 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.584 -1.614 1.868 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.018 -2.401 3.147 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.590 -3.832 2.728 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.715 -1.727 3.683 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.560 -1.717 5.205 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.131 -2.941 5.926 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.478 -4.175 5.622 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.051 -4.210 5.726 0.00 0.00 C+0 HETATM 83 O UNK 0 0.461 -3.928 4.427 0.00 0.00 O+0 HETATM 84 C UNK 0 1.863 -4.142 4.259 0.00 0.00 C+0 HETATM 85 C UNK 0 2.229 -3.701 2.833 0.00 0.00 C+0 HETATM 86 O UNK 0 1.932 -4.746 1.912 0.00 0.00 O+0 HETATM 87 C UNK 0 2.110 -4.382 0.546 0.00 0.00 C+0 HETATM 88 O UNK 0 3.450 -3.981 0.244 0.00 0.00 O+0 HETATM 89 C UNK 0 4.448 -5.015 0.247 0.00 0.00 C+0 HETATM 90 C UNK 0 5.484 -4.717 1.322 0.00 0.00 C+0 HETATM 91 C UNK 0 3.914 -6.454 0.294 0.00 0.00 C+0 HETATM 92 O UNK 0 3.550 -6.878 1.616 0.00 0.00 O+0 HETATM 93 C UNK 0 2.722 -6.556 -0.656 0.00 0.00 C+0 HETATM 94 O UNK 0 2.213 -7.900 -0.598 0.00 0.00 O+0 HETATM 95 C UNK 0 1.600 -5.546 -0.344 0.00 0.00 C+0 HETATM 96 O UNK 0 1.106 -4.993 -1.588 0.00 0.00 O+0 HETATM 97 C UNK 0 0.078 -5.773 -2.212 0.00 0.00 C+0 HETATM 98 O UNK 0 0.603 -7.034 -2.665 0.00 0.00 O+0 HETATM 99 C UNK 0 1.272 -6.932 -3.929 0.00 0.00 C+0 HETATM 100 C UNK 0 0.301 -6.568 -5.058 0.00 0.00 C+0 HETATM 101 O UNK 0 -0.144 -7.731 -5.770 0.00 0.00 O+0 HETATM 102 C UNK 0 -0.944 -5.877 -4.503 0.00 0.00 C+0 HETATM 103 O UNK 0 -1.598 -5.120 -5.536 0.00 0.00 O+0 HETATM 104 C UNK 0 -0.559 -4.944 -3.361 0.00 0.00 C+0 HETATM 105 O UNK 0 -1.726 -4.214 -2.934 0.00 0.00 O+0 HETATM 106 C UNK 0 2.183 -5.616 4.530 0.00 0.00 C+0 HETATM 107 O UNK 0 3.564 -5.925 4.335 0.00 0.00 O+0 HETATM 108 C UNK 0 1.806 -5.925 5.978 0.00 0.00 C+0 HETATM 109 O UNK 0 2.058 -7.321 6.250 0.00 0.00 O+0 HETATM 110 C UNK 0 0.327 -5.624 6.216 0.00 0.00 C+0 HETATM 111 O UNK 0 0.099 -5.716 7.633 0.00 0.00 O+0 HETATM 112 C UNK 0 -1.094 -6.419 7.979 0.00 0.00 C+0 HETATM 113 O UNK 0 -1.732 -5.698 9.036 0.00 0.00 O+0 HETATM 114 C UNK 0 -2.934 -6.336 9.498 0.00 0.00 C+0 HETATM 115 C UNK 0 -3.626 -5.425 10.524 0.00 0.00 C+0 HETATM 116 O UNK 0 -2.935 -5.370 11.771 0.00 0.00 O+0 HETATM 117 C UNK 0 -2.607 -7.724 10.063 0.00 0.00 C+0 HETATM 118 O UNK 0 -3.790 -8.394 10.506 0.00 0.00 O+0 HETATM 119 C UNK 0 -1.923 -8.561 8.982 0.00 0.00 C+0 HETATM 120 O UNK 0 -1.554 -9.834 9.537 0.00 0.00 O+0 HETATM 121 C UNK 0 -0.693 -7.836 8.441 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.142 -8.631 7.378 0.00 0.00 O+0 HETATM 123 C UNK 0 -3.676 -3.081 5.647 0.00 0.00 C+0 HETATM 124 C UNK 0 -4.123 -4.556 5.761 0.00 0.00 C+0 HETATM 125 C UNK 0 -4.418 -2.324 6.787 0.00 0.00 C+0 HETATM 126 C UNK 0 -4.104 -2.404 4.272 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.484 -2.859 3.741 0.00 0.00 C+0 HETATM 128 C UNK 0 -5.954 -2.164 2.445 0.00 0.00 C+0 HETATM 129 C UNK 0 -4.921 -2.193 1.260 0.00 0.00 C+0 HETATM 130 C UNK 0 -4.831 -3.676 0.797 0.00 0.00 C+0 HETATM 131 C UNK 0 -5.397 -1.311 -0.058 0.00 0.00 C+0 HETATM 132 C UNK 0 -6.946 -1.478 -0.153 0.00 0.00 C+0 HETATM 133 C UNK 0 -4.755 -1.787 -1.414 0.00 0.00 C+0 HETATM 134 C UNK 0 -3.488 -1.019 -1.842 0.00 0.00 C+0 HETATM 135 O UNK 0 -3.007 -1.641 -3.040 0.00 0.00 O+0 HETATM 136 C UNK 0 2.765 -2.420 -4.486 0.00 0.00 C+0 HETATM 137 O UNK 0 2.838 -3.822 -4.823 0.00 0.00 O+0 HETATM 138 C UNK 0 2.695 -2.290 -2.971 0.00 0.00 C+0 HETATM 139 O UNK 0 3.818 -2.990 -2.403 0.00 0.00 O+0 HETATM 140 O UNK 0 2.995 2.216 6.444 0.00 0.00 O+0 HETATM 141 C UNK 0 1.868 3.072 6.282 0.00 0.00 C+0 HETATM 142 O UNK 0 1.949 3.858 5.090 0.00 0.00 O+0 HETATM 143 C UNK 0 2.636 5.114 5.202 0.00 0.00 C+0 HETATM 144 C UNK 0 4.136 4.904 5.407 0.00 0.00 C+0 HETATM 145 C UNK 0 2.010 6.028 6.278 0.00 0.00 C+0 HETATM 146 O UNK 0 1.218 7.048 5.652 0.00 0.00 O+0 HETATM 147 C UNK 0 1.105 5.250 7.237 0.00 0.00 C+0 HETATM 148 O UNK 0 0.908 6.027 8.428 0.00 0.00 O+0 HETATM 149 C UNK 0 1.748 3.916 7.572 0.00 0.00 C+0 HETATM 150 O UNK 0 0.960 3.241 8.569 0.00 0.00 O+0 HETATM 151 H UNK 0 5.318 1.865 7.178 0.00 0.00 H+0 HETATM 152 H UNK 0 6.227 0.253 7.095 0.00 0.00 H+0 HETATM 153 H UNK 0 4.445 -0.762 5.871 0.00 0.00 H+0 HETATM 154 H UNK 0 2.013 -0.985 5.943 0.00 0.00 H+0 HETATM 155 H UNK 0 1.771 0.108 7.319 0.00 0.00 H+0 HETATM 156 H UNK 0 0.914 0.384 5.807 0.00 0.00 H+0 HETATM 157 H UNK 0 2.101 1.706 3.924 0.00 0.00 H+0 HETATM 158 H UNK 0 3.843 1.820 3.923 0.00 0.00 H+0 HETATM 159 H UNK 0 3.901 -0.747 3.660 0.00 0.00 H+0 HETATM 160 H UNK 0 2.155 -0.721 3.582 0.00 0.00 H+0 HETATM 161 H UNK 0 4.189 0.404 1.577 0.00 0.00 H+0 HETATM 162 H UNK 0 0.493 -1.239 0.836 0.00 0.00 H+0 HETATM 163 H UNK 0 0.494 -0.183 2.257 0.00 0.00 H+0 HETATM 164 H UNK 0 0.146 0.495 0.682 0.00 0.00 H+0 HETATM 165 H UNK 0 3.740 -0.449 -2.561 0.00 0.00 H+0 HETATM 166 H UNK 0 1.130 0.641 -2.847 0.00 0.00 H+0 HETATM 167 H UNK 0 3.361 0.474 -4.924 0.00 0.00 H+0 HETATM 168 H UNK 0 1.935 1.498 -5.050 0.00 0.00 H+0 HETATM 169 H UNK 0 3.096 1.747 -3.727 0.00 0.00 H+0 HETATM 170 H UNK 0 0.781 -2.526 -5.296 0.00 0.00 H+0 HETATM 171 H UNK 0 1.528 -3.077 -8.111 0.00 0.00 H+0 HETATM 172 H UNK 0 0.038 -2.489 -8.876 0.00 0.00 H+0 HETATM 173 H UNK 0 0.015 -3.086 -7.218 0.00 0.00 H+0 HETATM 174 H UNK 0 0.934 -0.207 -9.462 0.00 0.00 H+0 HETATM 175 H UNK 0 3.450 0.162 -7.759 0.00 0.00 H+0 HETATM 176 H UNK 0 3.115 0.770 -9.479 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.044 0.591 -6.471 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.766 -0.949 -6.079 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.809 -1.062 -8.376 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.151 0.543 -8.717 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.962 -0.194 -6.335 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.262 2.354 -9.090 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.347 3.577 -7.817 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.803 3.110 -8.712 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.242 -0.170 -4.215 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.855 0.479 -4.062 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.307 2.049 -3.549 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.748 3.127 -1.723 0.00 0.00 H+0 HETATM 189 H UNK 0 0.692 4.333 -0.148 0.00 0.00 H+0 HETATM 190 H UNK 0 1.373 2.819 1.668 0.00 0.00 H+0 HETATM 191 H UNK 0 1.587 4.527 2.119 0.00 0.00 H+0 HETATM 192 H UNK 0 0.661 3.613 3.806 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.933 5.612 2.070 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.107 6.614 -0.444 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.545 6.465 0.206 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.670 3.916 1.427 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.007 4.827 -1.593 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.918 4.806 -3.554 0.00 0.00 H+0 HETATM 199 H UNK 0 1.562 3.968 -4.657 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.286 4.159 -5.732 0.00 0.00 H+0 HETATM 201 H UNK 0 0.099 3.416 -6.544 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.550 2.721 -5.041 0.00 0.00 H+0 HETATM 203 H UNK 0 0.412 5.985 -6.367 0.00 0.00 H+0 HETATM 204 H UNK 0 2.180 6.188 -7.627 0.00 0.00 H+0 HETATM 205 H UNK 0 3.606 2.529 -6.617 0.00 0.00 H+0 HETATM 206 H UNK 0 4.439 3.539 -7.766 0.00 0.00 H+0 HETATM 207 H UNK 0 4.130 4.144 -4.769 0.00 0.00 H+0 HETATM 208 H UNK 0 5.564 2.443 -5.114 0.00 0.00 H+0 HETATM 209 H UNK 0 5.249 6.114 -5.075 0.00 0.00 H+0 HETATM 210 H UNK 0 6.946 4.759 -6.170 0.00 0.00 H+0 HETATM 211 H UNK 0 4.273 7.332 -6.807 0.00 0.00 H+0 HETATM 212 H UNK 0 5.691 6.027 -8.253 0.00 0.00 H+0 HETATM 213 H UNK 0 1.086 7.164 -3.615 0.00 0.00 H+0 HETATM 214 H UNK 0 1.339 8.408 -5.476 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.370 7.567 -3.352 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.710 7.574 -5.589 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.853 2.065 -0.984 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.616 0.028 -2.319 0.00 0.00 H+0 HETATM 219 H UNK 0 -7.061 1.538 -1.571 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.983 3.688 -4.376 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.937 3.438 -2.967 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.675 3.626 -2.766 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.654 0.389 -4.449 0.00 0.00 H+0 HETATM 224 H UNK 0 -7.381 1.903 -5.321 0.00 0.00 H+0 HETATM 225 H UNK 0 -8.280 1.909 -3.797 0.00 0.00 H+0 HETATM 226 H UNK 0 -4.138 1.760 1.099 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.405 0.073 3.090 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.841 0.382 2.372 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.809 -1.670 1.093 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.812 -4.252 3.361 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.158 -3.835 1.721 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.398 -4.558 2.773 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.618 -0.687 3.373 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.840 -2.200 3.224 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.056 -0.820 5.596 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.499 -1.587 5.439 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.979 -2.793 7.004 0.00 0.00 H+0 HETATM 238 H UNK 0 0.301 -3.460 6.446 0.00 0.00 H+0 HETATM 239 H UNK 0 2.397 -3.483 4.956 0.00 0.00 H+0 HETATM 240 H UNK 0 1.656 -2.810 2.560 0.00 0.00 H+0 HETATM 241 H UNK 0 3.296 -3.467 2.786 0.00 0.00 H+0 HETATM 242 H UNK 0 1.478 -3.507 0.351 0.00 0.00 H+0 HETATM 243 H UNK 0 4.959 -4.900 -0.718 0.00 0.00 H+0 HETATM 244 H UNK 0 5.871 -3.699 1.205 0.00 0.00 H+0 HETATM 245 H UNK 0 5.059 -4.774 2.326 0.00 0.00 H+0 HETATM 246 H UNK 0 6.323 -5.417 1.265 0.00 0.00 H+0 HETATM 247 H UNK 0 4.702 -7.148 -0.022 0.00 0.00 H+0 HETATM 248 H UNK 0 3.030 -7.698 1.469 0.00 0.00 H+0 HETATM 249 H UNK 0 3.093 -6.403 -1.676 0.00 0.00 H+0 HETATM 250 H UNK 0 1.518 -7.951 -1.289 0.00 0.00 H+0 HETATM 251 H UNK 0 0.768 -6.038 0.175 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.695 -5.990 -1.465 0.00 0.00 H+0 HETATM 253 H UNK 0 1.755 -7.895 -4.122 0.00 0.00 H+0 HETATM 254 H UNK 0 2.062 -6.179 -3.843 0.00 0.00 H+0 HETATM 255 H UNK 0 0.809 -5.940 -5.800 0.00 0.00 H+0 HETATM 256 H UNK 0 0.641 -8.167 -6.149 0.00 0.00 H+0 HETATM 257 H UNK 0 -1.687 -6.607 -4.158 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.777 -5.762 -6.251 0.00 0.00 H+0 HETATM 259 H UNK 0 0.141 -4.183 -3.718 0.00 0.00 H+0 HETATM 260 H UNK 0 -2.229 -4.073 -3.768 0.00 0.00 H+0 HETATM 261 H UNK 0 1.599 -6.282 3.881 0.00 0.00 H+0 HETATM 262 H UNK 0 3.648 -6.152 3.378 0.00 0.00 H+0 HETATM 263 H UNK 0 2.440 -5.367 6.678 0.00 0.00 H+0 HETATM 264 H UNK 0 2.965 -7.474 5.910 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.264 -6.380 5.682 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.783 -6.463 7.126 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.622 -6.429 8.647 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.650 -5.761 10.719 0.00 0.00 H+0 HETATM 269 H UNK 0 -3.672 -4.401 10.139 0.00 0.00 H+0 HETATM 270 H UNK 0 -3.151 -6.191 12.248 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.935 -7.648 10.927 0.00 0.00 H+0 HETATM 272 H UNK 0 -3.517 -9.327 10.634 0.00 0.00 H+0 HETATM 273 H UNK 0 -2.627 -8.788 8.171 0.00 0.00 H+0 HETATM 274 H UNK 0 -0.952 -10.230 8.873 0.00 0.00 H+0 HETATM 275 H UNK 0 0.077 -7.782 9.220 0.00 0.00 H+0 HETATM 276 H UNK 0 0.687 -8.180 7.092 0.00 0.00 H+0 HETATM 277 H UNK 0 -3.779 -4.991 6.705 0.00 0.00 H+0 HETATM 278 H UNK 0 -3.728 -5.173 4.950 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.213 -4.654 5.755 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.131 -1.267 6.821 0.00 0.00 H+0 HETATM 281 H UNK 0 -4.184 -2.759 7.766 0.00 0.00 H+0 HETATM 282 H UNK 0 -5.505 -2.370 6.664 0.00 0.00 H+0 HETATM 283 H UNK 0 -4.248 -1.348 4.534 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.246 -2.671 4.507 0.00 0.00 H+0 HETATM 285 H UNK 0 -5.492 -3.941 3.583 0.00 0.00 H+0 HETATM 286 H UNK 0 -6.886 -2.662 2.151 0.00 0.00 H+0 HETATM 287 H UNK 0 -6.235 -1.132 2.685 0.00 0.00 H+0 HETATM 288 H UNK 0 -4.961 -4.400 1.600 0.00 0.00 H+0 HETATM 289 H UNK 0 -5.634 -3.935 0.099 0.00 0.00 H+0 HETATM 290 H UNK 0 -3.881 -3.887 0.297 0.00 0.00 H+0 HETATM 291 H UNK 0 -7.379 -1.189 -1.108 0.00 0.00 H+0 HETATM 292 H UNK 0 -7.252 -2.522 -0.032 0.00 0.00 H+0 HETATM 293 H UNK 0 -7.458 -0.882 0.611 0.00 0.00 H+0 HETATM 294 H UNK 0 -5.481 -1.714 -2.233 0.00 0.00 H+0 HETATM 295 H UNK 0 -4.522 -2.853 -1.426 0.00 0.00 H+0 HETATM 296 H UNK 0 -2.727 -1.211 -1.078 0.00 0.00 H+0 HETATM 297 H UNK 0 -2.409 -2.361 -2.748 0.00 0.00 H+0 HETATM 298 H UNK 0 3.693 -1.978 -4.867 0.00 0.00 H+0 HETATM 299 H UNK 0 3.557 -4.154 -4.246 0.00 0.00 H+0 HETATM 300 H UNK 0 1.801 -2.795 -2.591 0.00 0.00 H+0 HETATM 301 H UNK 0 3.687 -2.958 -1.430 0.00 0.00 H+0 HETATM 302 H UNK 0 0.958 2.473 6.191 0.00 0.00 H+0 HETATM 303 H UNK 0 2.519 5.595 4.223 0.00 0.00 H+0 HETATM 304 H UNK 0 4.364 4.486 6.391 0.00 0.00 H+0 HETATM 305 H UNK 0 4.529 4.204 4.662 0.00 0.00 H+0 HETATM 306 H UNK 0 4.676 5.851 5.312 0.00 0.00 H+0 HETATM 307 H UNK 0 2.793 6.566 6.826 0.00 0.00 H+0 HETATM 308 H UNK 0 0.778 7.528 6.381 0.00 0.00 H+0 HETATM 309 H UNK 0 0.105 5.104 6.808 0.00 0.00 H+0 HETATM 310 H UNK 0 0.508 5.406 9.071 0.00 0.00 H+0 HETATM 311 H UNK 0 2.727 4.080 8.038 0.00 0.00 H+0 HETATM 312 H UNK 0 1.443 2.421 8.787 0.00 0.00 H+0 CONECT 1 2 151 152 CONECT 2 1 3 153 CONECT 3 140 4 5 2 CONECT 4 3 154 155 156 CONECT 5 6 3 157 158 CONECT 6 7 5 159 160 CONECT 7 8 6 161 CONECT 8 10 7 9 CONECT 9 8 162 163 164 CONECT 10 12 8 11 CONECT 11 10 CONECT 12 13 10 CONECT 13 138 14 12 165 CONECT 14 13 16 15 166 CONECT 15 14 167 168 169 CONECT 16 14 17 CONECT 17 136 16 18 170 CONECT 18 19 17 CONECT 19 23 21 18 20 CONECT 20 19 171 172 173 CONECT 21 19 22 174 CONECT 22 21 175 176 CONECT 23 24 19 177 178 CONECT 24 25 23 179 180 CONECT 25 26 24 181 CONECT 26 28 25 27 CONECT 27 26 182 183 184 CONECT 28 30 26 29 CONECT 29 28 CONECT 30 31 28 CONECT 31 32 69 30 185 CONECT 32 33 31 186 187 CONECT 33 134 67 32 34 CONECT 34 33 36 35 CONECT 35 34 CONECT 36 34 37 CONECT 37 46 38 36 188 CONECT 38 39 37 CONECT 39 42 38 40 189 CONECT 40 41 39 190 191 CONECT 41 40 192 CONECT 42 44 39 43 193 CONECT 43 42 194 CONECT 44 46 42 45 195 CONECT 45 44 196 CONECT 46 37 44 47 197 CONECT 47 48 46 CONECT 48 65 49 47 198 CONECT 49 48 50 CONECT 50 49 52 51 199 CONECT 51 50 200 201 202 CONECT 52 63 50 53 203 CONECT 53 54 52 CONECT 54 61 55 53 204 CONECT 55 56 54 CONECT 56 57 55 205 206 CONECT 57 59 56 58 207 CONECT 58 57 208 CONECT 59 61 57 60 209 CONECT 60 59 210 CONECT 61 54 59 62 211 CONECT 62 61 212 CONECT 63 52 65 64 213 CONECT 64 63 214 CONECT 65 63 48 66 215 CONECT 66 65 216 CONECT 67 72 33 68 217 CONECT 68 67 69 218 219 CONECT 69 31 68 70 71 CONECT 70 69 220 221 222 CONECT 71 69 223 224 225 CONECT 72 73 131 67 CONECT 73 72 74 226 CONECT 74 75 73 227 228 CONECT 75 76 129 74 229 CONECT 76 78 126 75 77 CONECT 77 76 230 231 232 CONECT 78 79 76 233 234 CONECT 79 80 78 235 236 CONECT 80 79 123 81 237 CONECT 81 80 82 CONECT 82 110 83 81 238 CONECT 83 84 82 CONECT 84 106 83 85 239 CONECT 85 86 84 240 241 CONECT 86 85 87 CONECT 87 95 88 86 242 CONECT 88 89 87 CONECT 89 91 88 90 243 CONECT 90 89 244 245 246 CONECT 91 93 89 92 247 CONECT 92 91 248 CONECT 93 95 91 94 249 CONECT 94 93 250 CONECT 95 87 93 96 251 CONECT 96 95 97 CONECT 97 104 98 96 252 CONECT 98 99 97 CONECT 99 100 98 253 254 CONECT 100 101 102 99 255 CONECT 101 100 256 CONECT 102 103 104 100 257 CONECT 103 102 258 CONECT 104 105 97 102 259 CONECT 105 104 260 CONECT 106 108 84 107 261 CONECT 107 106 262 CONECT 108 110 106 109 263 CONECT 109 108 264 CONECT 110 82 108 111 265 CONECT 111 110 112 CONECT 112 121 113 111 266 CONECT 113 114 112 CONECT 114 117 113 115 267 CONECT 115 116 114 268 269 CONECT 116 115 270 CONECT 117 119 114 118 271 CONECT 118 117 272 CONECT 119 121 117 120 273 CONECT 120 119 274 CONECT 121 112 119 122 275 CONECT 122 121 276 CONECT 123 80 126 124 125 CONECT 124 123 277 278 279 CONECT 125 123 280 281 282 CONECT 126 123 76 127 283 CONECT 127 126 128 284 285 CONECT 128 127 129 286 287 CONECT 129 128 75 131 130 CONECT 130 129 288 289 290 CONECT 131 129 72 133 132 CONECT 132 131 291 292 293 CONECT 133 131 134 294 295 CONECT 134 133 33 135 296 CONECT 135 134 297 CONECT 136 17 138 137 298 CONECT 137 136 299 CONECT 138 136 13 139 300 CONECT 139 138 301 CONECT 140 3 141 CONECT 141 140 149 142 302 CONECT 142 143 141 CONECT 143 145 142 144 303 CONECT 144 143 304 305 306 CONECT 145 147 143 146 307 CONECT 146 145 308 CONECT 147 149 145 148 309 CONECT 148 147 310 CONECT 149 141 147 150 311 CONECT 150 149 312 CONECT 151 1 CONECT 152 1 CONECT 153 2 CONECT 154 4 CONECT 155 4 CONECT 156 4 CONECT 157 5 CONECT 158 5 CONECT 159 6 CONECT 160 6 CONECT 161 7 CONECT 162 9 CONECT 163 9 CONECT 164 9 CONECT 165 13 CONECT 166 14 CONECT 167 15 CONECT 168 15 CONECT 169 15 CONECT 170 17 CONECT 171 20 CONECT 172 20 CONECT 173 20 CONECT 174 21 CONECT 175 22 CONECT 176 22 CONECT 177 23 CONECT 178 23 CONECT 179 24 CONECT 180 24 CONECT 181 25 CONECT 182 27 CONECT 183 27 CONECT 184 27 CONECT 185 31 CONECT 186 32 CONECT 187 32 CONECT 188 37 CONECT 189 39 CONECT 190 40 CONECT 191 40 CONECT 192 41 CONECT 193 42 CONECT 194 43 CONECT 195 44 CONECT 196 45 CONECT 197 46 CONECT 198 48 CONECT 199 50 CONECT 200 51 CONECT 201 51 CONECT 202 51 CONECT 203 52 CONECT 204 54 CONECT 205 56 CONECT 206 56 CONECT 207 57 CONECT 208 58 CONECT 209 59 CONECT 210 60 CONECT 211 61 CONECT 212 62 CONECT 213 63 CONECT 214 64 CONECT 215 65 CONECT 216 66 CONECT 217 67 CONECT 218 68 CONECT 219 68 CONECT 220 70 CONECT 221 70 CONECT 222 70 CONECT 223 71 CONECT 224 71 CONECT 225 71 CONECT 226 73 CONECT 227 74 CONECT 228 74 CONECT 229 75 CONECT 230 77 CONECT 231 77 CONECT 232 77 CONECT 233 78 CONECT 234 78 CONECT 235 79 CONECT 236 79 CONECT 237 80 CONECT 238 82 CONECT 239 84 CONECT 240 85 CONECT 241 85 CONECT 242 87 CONECT 243 89 CONECT 244 90 CONECT 245 90 CONECT 246 90 CONECT 247 91 CONECT 248 92 CONECT 249 93 CONECT 250 94 CONECT 251 95 CONECT 252 97 CONECT 253 99 CONECT 254 99 CONECT 255 100 CONECT 256 101 CONECT 257 102 CONECT 258 103 CONECT 259 104 CONECT 260 105 CONECT 261 106 CONECT 262 107 CONECT 263 108 CONECT 264 109 CONECT 265 110 CONECT 266 112 CONECT 267 114 CONECT 268 115 CONECT 269 115 CONECT 270 116 CONECT 271 117 CONECT 272 118 CONECT 273 119 CONECT 274 120 CONECT 275 121 CONECT 276 122 CONECT 277 124 CONECT 278 124 CONECT 279 124 CONECT 280 125 CONECT 281 125 CONECT 282 125 CONECT 283 126 CONECT 284 127 CONECT 285 127 CONECT 286 128 CONECT 287 128 CONECT 288 130 CONECT 289 130 CONECT 290 130 CONECT 291 132 CONECT 292 132 CONECT 293 132 CONECT 294 133 CONECT 295 133 CONECT 296 134 CONECT 297 135 CONECT 298 136 CONECT 299 137 CONECT 300 138 CONECT 301 139 CONECT 302 141 CONECT 303 143 CONECT 304 144 CONECT 305 144 CONECT 306 144 CONECT 307 145 CONECT 308 146 CONECT 309 147 CONECT 310 148 CONECT 311 149 CONECT 312 150 MASTER 0 0 0 0 0 0 0 0 312 0 650 0 END SMILES for NP0032714 (gummiferaoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032714 (gummiferaoside A)InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43+,44-,45+,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-,85+,86+,87+,88+,89+,90+,91+,92+,93+,97-,98-,99+,100-,101-,102-/m1/s1 3D Structure for NP0032714 (gummiferaoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C102H162O48 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2156.3700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2155.02356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43+,44-,45+,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-,85+,86+,87+,88+,89+,90+,91+,92+,93+,97-,98-,99+,100-,101-,102-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WWTIDCRMMJEMDR-ZPMXKQOOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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