Showing NP-Card for agminoside D (NP0035777)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:07:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035777 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | agminoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Agminoside D belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. agminoside D is found in Raspailia agminata. It was first documented in 2011 (Wojnar, J. M., et al.). Based on a literature review very few articles have been published on Agminoside D. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035777 (agminoside D)Mrv1652306202121073D 255260 0 0 0 0 999 V2000 3.3974 -8.2351 -3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -7.1098 -3.0912 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7019 -5.7031 -3.3277 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3635 -5.4104 -2.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1631 -5.6442 -3.5589 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1679 -5.4105 -2.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3550 -5.8131 -3.7097 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6841 -5.4473 -3.0457 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8710 -5.9302 -3.8842 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2267 -5.4254 -3.3779 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4726 -3.9148 -3.4979 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0884 -3.4474 -4.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2642 -3.6706 -6.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8902 -2.9993 -6.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0985 -3.2881 -7.3364 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6680 -2.7590 -7.2258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8879 -2.9615 -8.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5378 -2.4131 -8.4347 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4944 -3.3404 -7.6821 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8173 -2.6391 -7.3989 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7539 -3.5792 -6.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.9024 -6.2276 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0736 -3.8091 -6.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7541 -3.8041 -7.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 -3.2544 -5.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -2.5439 -5.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -3.6015 -3.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -4.0213 -2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -3.7974 -0.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7349 -4.1690 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -3.9810 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8828 -4.5836 2.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2177 -4.7997 3.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -2.4784 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5456 -2.2477 2.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -1.1394 3.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5256 0.0540 3.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.2519 3.5207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8093 2.3826 3.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4430 2.6439 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 3.5862 2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.7712 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 4.1964 3.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.0955 4.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3969 0.6425 4.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 0.9099 5.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6361 -0.1307 6.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.1174 6.9755 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 -0.9952 8.0375 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3873 -1.0632 8.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.1086 9.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.2797 10.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.7490 9.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.1401 6.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0589 0.5453 7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -0.0170 7.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 0.5445 8.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -0.8617 6.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 1.1366 5.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1659 0.9314 4.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.7455 4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2841 1.4480 3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 2.5953 5.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 0.9263 4.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6799 2.0122 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 1.5833 1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7883 0.7788 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.7474 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4728 -0.3112 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1420 -0.4663 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -1.2732 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.4127 -3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.8060 -1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 2.1343 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4873 2.3065 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2656 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7814 3.6059 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 2.8558 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9420 2.5419 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 3.6752 -0.5699 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7802 3.9021 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 4.9972 -0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7217 5.1777 0.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6402 6.2331 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1564 7.4945 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1933 8.4945 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 7.7819 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1259 4.7213 -1.6191 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8483 5.8363 -2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 4.4257 -2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4734 4.0483 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 3.3245 -2.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9213 3.2010 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.0826 5.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6651 0.6168 6.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.4954 7.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 1.8877 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.9257 7.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.2713 5.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8216 -2.2808 5.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7780 6.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -3.8557 6.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -2.4167 7.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -1.9397 0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4468 -0.5062 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.3044 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3463 -2.0797 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -0.7148 -1.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6546 0.0874 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 1.4788 -2.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6702 2.2455 -2.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8386 3.6375 -2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 4.3655 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 5.8047 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 3.9211 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 1.7462 -3.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5250 3.1109 -3.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 3.9629 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 5.3134 -3.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.6840 -4.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 0.8401 -2.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1179 0.9440 -4.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 0.6325 -4.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 0.7727 -5.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2921 -2.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.6305 -2.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9949 -1.4587 -2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -8.3294 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -8.0761 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -9.1888 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -7.2656 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -7.1693 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -5.5152 -4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -4.9948 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -6.0390 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -6.6615 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -4.9561 -4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -4.3544 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -5.9928 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -6.8924 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -5.3095 -4.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -5.8954 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -4.3621 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -5.6599 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -7.0275 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -5.9660 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -5.7021 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -3.3375 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -3.6439 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 -3.9411 -4.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.3748 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -4.7441 -6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -3.2691 -6.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -3.3495 -5.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.9160 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -4.3690 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -2.8263 -8.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -1.6909 -6.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -3.2706 -6.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -4.0229 -8.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.4328 -9.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.4211 -7.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.2727 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -4.2525 -8.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -3.6708 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -2.2160 -8.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -1.8265 -6.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -1.9989 -6.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -2.6000 -5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -4.8469 -5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -4.2246 -7.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -3.0019 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -4.4186 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -4.5315 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -3.9367 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -5.5503 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -5.2501 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -1.9604 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -1.1432 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.4719 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 3.2986 4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 2.0879 4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 4.0657 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 4.5650 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 2.8457 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 2.0837 5.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.8847 5.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 1.0805 7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -1.9700 7.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.8807 8.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.6044 10.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.1614 10.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -0.3769 9.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.8639 5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 0.2980 9.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.6272 8.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2028 0.1042 8.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 2.1694 5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.6108 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 0.4181 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 2.1220 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.0359 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.9754 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 0.4384 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -0.0229 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.2740 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -0.4466 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -1.7975 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.1252 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.1949 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 2.9408 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 4.1639 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 2.9193 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.6555 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 4.5560 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 5.9075 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 4.2521 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 5.3225 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0761 8.3948 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4565 8.3466 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 9.5041 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 3.8636 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 5.6205 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 5.3399 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 3.7072 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 2.3606 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 2.6415 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.1007 6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 0.9961 8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 2.5326 8.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4370 7.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.6225 5.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -4.0223 7.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -4.7799 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -3.5488 6.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.3179 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.3064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.7042 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -0.3720 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 1.7729 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.8244 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 2.1263 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 6.3757 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 5.8977 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 6.2075 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 1.5141 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 5.9888 -4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 5.7205 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 5.2366 -4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.2255 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 1.8244 -5.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 0.4087 -5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 0.1718 -6.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -1.0465 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -0.8925 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 21 20 1 0 0 0 0 4 28 1 0 0 0 0 27 25 1 0 0 0 0 4 3 1 0 0 0 0 76 78 1 0 0 0 0 78 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 74 1 0 0 0 0 74 76 1 0 0 0 0 66 65 1 0 0 0 0 78 79 1 0 0 0 0 23 24 1 0 0 0 0 111112 1 0 0 0 0 108109 1 0 0 0 0 39 40 1 0 0 0 0 109110 1 0 0 0 0 49 50 1 0 0 0 0 110116 1 0 0 0 0 69 70 1 0 0 0 0 116121 1 0 0 0 0 83 84 1 0 0 0 0 121126 1 0 0 0 0 84 85 1 0 0 0 0 47 48 1 0 0 0 0 85 86 1 0 0 0 0 48 54 1 0 0 0 0 85 87 2 0 0 0 0 54 59 1 0 0 0 0 70 71 1 0 0 0 0 59 64 1 0 0 0 0 71 73 2 0 0 0 0 64 46 1 0 0 0 0 71 72 1 0 0 0 0 46 47 1 0 0 0 0 55 56 1 0 0 0 0 59 60 1 0 0 0 0 56 58 2 0 0 0 0 56 57 1 0 0 0 0 54 55 1 0 0 0 0 60 61 1 0 0 0 0 48 49 1 0 0 0 0 61 63 2 0 0 0 0 61 62 1 0 0 0 0 126108 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 116117 1 0 0 0 0 51 53 2 0 0 0 0 95 96 1 0 0 0 0 110111 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 3 2 1 0 0 0 0 40 41 1 0 0 0 0 23 22 1 0 0 0 0 41 43 2 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 36 99 1 0 0 0 0 100101 1 0 0 0 0 99 94 1 0 0 0 0 101102 1 0 0 0 0 94 44 1 0 0 0 0 101103 2 0 0 0 0 44 38 1 0 0 0 0 112113 1 0 0 0 0 38 37 1 0 0 0 0 113115 2 0 0 0 0 37 36 1 0 0 0 0 113114 1 0 0 0 0 117118 1 0 0 0 0 44 45 1 0 0 0 0 118120 2 0 0 0 0 94 95 1 0 0 0 0 118119 1 0 0 0 0 99100 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 25 26 2 0 0 0 0 123125 2 0 0 0 0 31 32 1 0 0 0 0 22 21 1 0 0 0 0 32 33 1 0 0 0 0 6 5 1 0 0 0 0 25 23 1 0 0 0 0 17 18 1 0 0 0 0 106 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 34104 1 0 0 0 0 104106 1 0 0 0 0 88 82 1 0 0 0 0 82 81 1 0 0 0 0 81 80 1 0 0 0 0 80 92 1 0 0 0 0 92 90 1 0 0 0 0 17 16 1 0 0 0 0 90 88 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 80 79 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 82 83 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 29 28 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 121122 1 0 0 0 0 126127 1 0 0 0 0 108107 1 0 0 0 0 34 35 1 0 0 0 0 104105 1 0 0 0 0 106107 1 0 0 0 0 46 45 1 0 0 0 0 64 65 1 0 0 0 0 36 35 1 0 0 0 0 38 39 1 0 0 0 0 88 89 1 0 0 0 0 90 91 1 0 0 0 0 92 93 1 0 0 0 0 76 77 1 0 0 0 0 74 75 1 0 0 0 0 68 69 1 0 0 0 0 27172 1 0 0 0 0 23170 1 1 0 0 0 22168 1 0 0 0 0 22169 1 0 0 0 0 20166 1 0 0 0 0 20167 1 0 0 0 0 24171 1 0 0 0 0 6138 1 0 0 0 0 6139 1 0 0 0 0 5136 1 0 0 0 0 5137 1 0 0 0 0 4135 1 1 0 0 0 3133 1 0 0 0 0 3134 1 0 0 0 0 2131 1 0 0 0 0 2132 1 0 0 0 0 1128 1 0 0 0 0 1129 1 0 0 0 0 1130 1 0 0 0 0 108239 1 1 0 0 0 116246 1 6 0 0 0 127255 1 0 0 0 0 126254 1 6 0 0 0 110240 1 1 0 0 0 111241 1 0 0 0 0 111242 1 0 0 0 0 121250 1 1 0 0 0 106238 1 6 0 0 0 31174 1 1 0 0 0 105237 1 0 0 0 0 104236 1 1 0 0 0 29173 1 1 0 0 0 34178 1 6 0 0 0 59198 1 1 0 0 0 46187 1 1 0 0 0 54194 1 6 0 0 0 48188 1 1 0 0 0 49189 1 0 0 0 0 49190 1 0 0 0 0 64202 1 6 0 0 0 36179 1 6 0 0 0 44186 1 1 0 0 0 94228 1 1 0 0 0 99232 1 1 0 0 0 39181 1 0 0 0 0 39182 1 0 0 0 0 38180 1 6 0 0 0 89223 1 0 0 0 0 88222 1 1 0 0 0 80215 1 6 0 0 0 91225 1 0 0 0 0 90224 1 6 0 0 0 82216 1 6 0 0 0 83217 1 0 0 0 0 83218 1 0 0 0 0 93227 1 0 0 0 0 92226 1 1 0 0 0 77213 1 0 0 0 0 76212 1 6 0 0 0 75211 1 0 0 0 0 74210 1 6 0 0 0 66203 1 1 0 0 0 78214 1 1 0 0 0 69205 1 0 0 0 0 69206 1 0 0 0 0 68204 1 6 0 0 0 86219 1 0 0 0 0 86220 1 0 0 0 0 86221 1 0 0 0 0 72207 1 0 0 0 0 72208 1 0 0 0 0 72209 1 0 0 0 0 57195 1 0 0 0 0 57196 1 0 0 0 0 57197 1 0 0 0 0 62199 1 0 0 0 0 62200 1 0 0 0 0 62201 1 0 0 0 0 52191 1 0 0 0 0 52192 1 0 0 0 0 52193 1 0 0 0 0 97229 1 0 0 0 0 97230 1 0 0 0 0 97231 1 0 0 0 0 42183 1 0 0 0 0 42184 1 0 0 0 0 42185 1 0 0 0 0 102233 1 0 0 0 0 102234 1 0 0 0 0 102235 1 0 0 0 0 114243 1 0 0 0 0 114244 1 0 0 0 0 114245 1 0 0 0 0 119247 1 0 0 0 0 119248 1 0 0 0 0 119249 1 0 0 0 0 124251 1 0 0 0 0 124252 1 0 0 0 0 124253 1 0 0 0 0 32175 1 0 0 0 0 32176 1 0 0 0 0 33177 1 0 0 0 0 17160 1 0 0 0 0 17161 1 0 0 0 0 18162 1 0 0 0 0 18163 1 0 0 0 0 19164 1 0 0 0 0 19165 1 0 0 0 0 16158 1 0 0 0 0 16159 1 0 0 0 0 15156 1 0 0 0 0 15157 1 0 0 0 0 14154 1 0 0 0 0 14155 1 0 0 0 0 13152 1 0 0 0 0 13153 1 0 0 0 0 12150 1 0 0 0 0 12151 1 0 0 0 0 11148 1 0 0 0 0 11149 1 0 0 0 0 10146 1 0 0 0 0 10147 1 0 0 0 0 9144 1 0 0 0 0 9145 1 0 0 0 0 8142 1 0 0 0 0 8143 1 0 0 0 0 7140 1 0 0 0 0 7141 1 0 0 0 0 M END 3D MOL for NP0035777 (agminoside D)RDKit 3D 255260 0 0 0 0 0 0 0 0999 V2000 3.3974 -8.2351 -3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -7.1098 -3.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -5.7031 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -5.4104 -2.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1631 -5.6442 -3.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -5.4105 -2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -5.8131 -3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 -5.4473 -3.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -5.9302 -3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -5.4254 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -3.9148 -3.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 -3.4474 -4.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 -3.6706 -6.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -2.9993 -6.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -3.2881 -7.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -2.7590 -7.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -2.9615 -8.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -2.4131 -8.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -3.3404 -7.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 -2.6391 -7.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -3.5792 -6.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.9024 -6.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -3.8091 -6.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7541 -3.8041 -7.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 -3.2544 -5.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -2.5439 -5.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -3.6015 -3.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -4.0213 -2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -3.7974 -0.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7349 -4.1690 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -3.9810 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8828 -4.5836 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -4.7997 3.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -2.4784 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5456 -2.2477 2.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -1.1394 3.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5256 0.0540 3.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.2519 3.5207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8093 2.3826 3.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 2.6439 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 3.5862 2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.7712 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 4.1964 3.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.0955 4.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3969 0.6425 4.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 0.9099 5.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6361 -0.1307 6.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.1174 6.9755 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 -0.9952 8.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -1.0632 8.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.1086 9.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.2797 10.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.7490 9.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.1401 6.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0589 0.5453 7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -0.0170 7.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 0.5445 8.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -0.8617 6.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 1.1366 5.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1659 0.9314 4.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.7455 4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2841 1.4480 3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 2.5953 5.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 0.9263 4.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6799 2.0122 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 1.5833 1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7883 0.7788 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.7474 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4728 -0.3112 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -0.4663 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -1.2732 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.4127 -3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.8060 -1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 2.1343 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4873 2.3065 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2656 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7814 3.6059 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 2.8558 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9420 2.5419 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 3.6752 -0.5699 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7802 3.9021 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 4.9972 -0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7217 5.1777 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 6.2331 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1564 7.4945 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1933 8.4945 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 7.7819 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1259 4.7213 -1.6191 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8483 5.8363 -2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 4.4257 -2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4734 4.0483 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 3.3245 -2.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9213 3.2010 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.0826 5.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6651 0.6168 6.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.4954 7.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 1.8877 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.9257 7.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.2713 5.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8216 -2.2808 5.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7780 6.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -3.8557 6.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -2.4167 7.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -1.9397 0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4468 -0.5062 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.3044 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3463 -2.0797 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -0.7148 -1.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6546 0.0874 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 1.4788 -2.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6702 2.2455 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 3.6375 -2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 4.3655 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 5.8047 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 3.9211 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 1.7462 -3.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5250 3.1109 -3.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 3.9629 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 5.3134 -3.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.6840 -4.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 0.8401 -2.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1179 0.9440 -4.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 0.6325 -4.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 0.7727 -5.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2921 -2.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.6305 -2.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9949 -1.4587 -2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -8.3294 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -8.0761 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -9.1888 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -7.2656 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -7.1693 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -5.5152 -4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -4.9948 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -6.0390 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -6.6615 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -4.9561 -4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -4.3544 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -5.9928 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -6.8924 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -5.3095 -4.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -5.8954 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -4.3621 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -5.6599 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -7.0275 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -5.9660 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -5.7021 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -3.3375 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -3.6439 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 -3.9411 -4.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.3748 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -4.7441 -6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -3.2691 -6.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -3.3495 -5.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.9160 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -4.3690 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -2.8263 -8.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -1.6909 -6.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -3.2706 -6.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -4.0229 -8.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.4328 -9.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.4211 -7.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.2727 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -4.2525 -8.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -3.6708 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -2.2160 -8.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -1.8265 -6.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -1.9989 -6.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -2.6000 -5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -4.8469 -5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -4.2246 -7.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -3.0019 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -4.4186 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -4.5315 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -3.9367 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -5.5503 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -5.2501 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -1.9604 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -1.1432 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.4719 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 3.2986 4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 2.0879 4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 4.0657 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 4.5650 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 2.8457 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 2.0837 5.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.8847 5.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 1.0805 7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -1.9700 7.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.8807 8.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.6044 10.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.1614 10.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -0.3769 9.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.8639 5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 0.2980 9.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.6272 8.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2028 0.1042 8.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 2.1694 5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.6108 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 0.4181 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 2.1220 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.0359 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.9754 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 0.4384 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -0.0229 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.2740 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -0.4466 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -1.7975 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.1252 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.1949 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 2.9408 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 4.1639 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 2.9193 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.6555 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 4.5560 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 5.9075 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 4.2521 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 5.3225 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0761 8.3948 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4565 8.3466 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 9.5041 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 3.8636 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 5.6205 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 5.3399 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 3.7072 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 2.3606 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 2.6415 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.1007 6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 0.9961 8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 2.5326 8.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4370 7.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.6225 5.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -4.0223 7.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -4.7799 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -3.5488 6.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.3179 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.3064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.7042 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -0.3720 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 1.7729 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.8244 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 2.1263 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 6.3757 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 5.8977 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 6.2075 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 1.5141 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 5.9888 -4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 5.7205 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 5.2366 -4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.2255 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 1.8244 -5.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 0.4087 -5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 0.1718 -6.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -1.0465 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -0.8925 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 21 20 1 0 4 28 1 0 27 25 1 0 4 3 1 0 76 78 1 0 78 66 1 0 66 67 1 0 67 68 1 0 68 74 1 0 74 76 1 0 66 65 1 0 78 79 1 0 23 24 1 0 111112 1 0 108109 1 0 39 40 1 0 109110 1 0 49 50 1 0 110116 1 0 69 70 1 0 116121 1 0 83 84 1 0 121126 1 0 84 85 1 0 47 48 1 0 85 86 1 0 48 54 1 0 85 87 2 0 54 59 1 0 70 71 1 0 59 64 1 0 71 73 2 0 64 46 1 0 71 72 1 0 46 47 1 0 55 56 1 0 59 60 1 0 56 58 2 0 56 57 1 0 54 55 1 0 60 61 1 0 48 49 1 0 61 63 2 0 61 62 1 0 126108 1 0 50 51 1 0 51 52 1 0 116117 1 0 51 53 2 0 95 96 1 0 110111 1 0 96 97 1 0 96 98 2 0 3 2 1 0 40 41 1 0 23 22 1 0 41 43 2 0 2 1 1 0 41 42 1 0 36 99 1 0 100101 1 0 99 94 1 0 101102 1 0 94 44 1 0 101103 2 0 44 38 1 0 112113 1 0 38 37 1 0 113115 2 0 37 36 1 0 113114 1 0 117118 1 0 44 45 1 0 118120 2 0 94 95 1 0 118119 1 0 99100 1 0 122123 1 0 123124 1 0 25 26 2 0 123125 2 0 31 32 1 0 22 21 1 0 32 33 1 0 6 5 1 0 25 23 1 0 17 18 1 0 106 29 1 0 18 19 1 0 19 20 1 0 29 30 1 0 30 31 1 0 31 34 1 0 34104 1 0 104106 1 0 88 82 1 0 82 81 1 0 81 80 1 0 80 92 1 0 92 90 1 0 17 16 1 0 90 88 1 0 16 15 1 0 15 14 1 0 80 79 1 0 14 13 1 0 13 12 1 0 82 83 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 29 28 1 0 8 7 1 0 7 6 1 0 121122 1 0 126127 1 0 108107 1 0 34 35 1 0 104105 1 0 106107 1 0 46 45 1 0 64 65 1 0 36 35 1 0 38 39 1 0 88 89 1 0 90 91 1 0 92 93 1 0 76 77 1 0 74 75 1 0 68 69 1 0 27172 1 0 23170 1 1 22168 1 0 22169 1 0 20166 1 0 20167 1 0 24171 1 0 6138 1 0 6139 1 0 5136 1 0 5137 1 0 4135 1 1 3133 1 0 3134 1 0 2131 1 0 2132 1 0 1128 1 0 1129 1 0 1130 1 0 108239 1 1 116246 1 6 127255 1 0 126254 1 6 110240 1 1 111241 1 0 111242 1 0 121250 1 1 106238 1 6 31174 1 1 105237 1 0 104236 1 1 29173 1 1 34178 1 6 59198 1 1 46187 1 1 54194 1 6 48188 1 1 49189 1 0 49190 1 0 64202 1 6 36179 1 6 44186 1 1 94228 1 1 99232 1 1 39181 1 0 39182 1 0 38180 1 6 89223 1 0 88222 1 1 80215 1 6 91225 1 0 90224 1 6 82216 1 6 83217 1 0 83218 1 0 93227 1 0 92226 1 1 77213 1 0 76212 1 6 75211 1 0 74210 1 6 66203 1 1 78214 1 1 69205 1 0 69206 1 0 68204 1 6 86219 1 0 86220 1 0 86221 1 0 72207 1 0 72208 1 0 72209 1 0 57195 1 0 57196 1 0 57197 1 0 62199 1 0 62200 1 0 62201 1 0 52191 1 0 52192 1 0 52193 1 0 97229 1 0 97230 1 0 97231 1 0 42183 1 0 42184 1 0 42185 1 0 102233 1 0 102234 1 0 102235 1 0 114243 1 0 114244 1 0 114245 1 0 119247 1 0 119248 1 0 119249 1 0 124251 1 0 124252 1 0 124253 1 0 32175 1 0 32176 1 0 33177 1 0 17160 1 0 17161 1 0 18162 1 0 18163 1 0 19164 1 0 19165 1 0 16158 1 0 16159 1 0 15156 1 0 15157 1 0 14154 1 0 14155 1 0 13152 1 0 13153 1 0 12150 1 0 12151 1 0 11148 1 0 11149 1 0 10146 1 0 10147 1 0 9144 1 0 9145 1 0 8142 1 0 8143 1 0 7140 1 0 7141 1 0 M END 3D SDF for NP0035777 (agminoside D)Mrv1652306202121073D 255260 0 0 0 0 999 V2000 3.3974 -8.2351 -3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -7.1098 -3.0912 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7019 -5.7031 -3.3277 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3635 -5.4104 -2.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1631 -5.6442 -3.5589 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1679 -5.4105 -2.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3550 -5.8131 -3.7097 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6841 -5.4473 -3.0457 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8710 -5.9302 -3.8842 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2267 -5.4254 -3.3779 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4726 -3.9148 -3.4979 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0884 -3.4474 -4.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2642 -3.6706 -6.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8902 -2.9993 -6.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0985 -3.2881 -7.3364 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6680 -2.7590 -7.2258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8879 -2.9615 -8.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5378 -2.4131 -8.4347 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4944 -3.3404 -7.6821 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8173 -2.6391 -7.3989 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7539 -3.5792 -6.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.9024 -6.2276 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0736 -3.8091 -6.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7541 -3.8041 -7.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 -3.2544 -5.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -2.5439 -5.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -3.6015 -3.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -4.0213 -2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -3.7974 -0.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7349 -4.1690 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -3.9810 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8828 -4.5836 2.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2177 -4.7997 3.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -2.4784 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5456 -2.2477 2.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -1.1394 3.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5256 0.0540 3.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.2519 3.5207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8093 2.3826 3.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4430 2.6439 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 3.5862 2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.7712 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 4.1964 3.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.0955 4.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3969 0.6425 4.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 0.9099 5.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6361 -0.1307 6.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.1174 6.9755 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 -0.9952 8.0375 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3873 -1.0632 8.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.1086 9.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.2797 10.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.7490 9.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.1401 6.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0589 0.5453 7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -0.0170 7.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 0.5445 8.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -0.8617 6.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 1.1366 5.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1659 0.9314 4.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.7455 4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2841 1.4480 3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 2.5953 5.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 0.9263 4.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6799 2.0122 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 1.5833 1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7883 0.7788 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.7474 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4728 -0.3112 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1420 -0.4663 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -1.2732 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.4127 -3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.8060 -1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 2.1343 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4873 2.3065 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2656 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7814 3.6059 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 2.8558 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9420 2.5419 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 3.6752 -0.5699 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7802 3.9021 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 4.9972 -0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7217 5.1777 0.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6402 6.2331 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1564 7.4945 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1933 8.4945 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 7.7819 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1259 4.7213 -1.6191 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8483 5.8363 -2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 4.4257 -2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4734 4.0483 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 3.3245 -2.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9213 3.2010 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.0826 5.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6651 0.6168 6.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.4954 7.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 1.8877 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.9257 7.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.2713 5.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8216 -2.2808 5.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7780 6.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -3.8557 6.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -2.4167 7.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -1.9397 0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4468 -0.5062 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.3044 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3463 -2.0797 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -0.7148 -1.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6546 0.0874 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 1.4788 -2.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6702 2.2455 -2.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8386 3.6375 -2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 4.3655 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 5.8047 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 3.9211 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 1.7462 -3.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5250 3.1109 -3.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 3.9629 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 5.3134 -3.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.6840 -4.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 0.8401 -2.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1179 0.9440 -4.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 0.6325 -4.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 0.7727 -5.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2921 -2.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.6305 -2.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9949 -1.4587 -2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -8.3294 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -8.0761 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -9.1888 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -7.2656 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -7.1693 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -5.5152 -4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -4.9948 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -6.0390 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -6.6615 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -4.9561 -4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -4.3544 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -5.9928 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -6.8924 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -5.3095 -4.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -5.8954 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -4.3621 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -5.6599 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -7.0275 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -5.9660 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -5.7021 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -3.3375 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -3.6439 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 -3.9411 -4.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.3748 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -4.7441 -6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -3.2691 -6.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -3.3495 -5.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.9160 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -4.3690 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -2.8263 -8.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -1.6909 -6.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -3.2706 -6.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -4.0229 -8.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.4328 -9.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.4211 -7.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.2727 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -4.2525 -8.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -3.6708 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -2.2160 -8.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -1.8265 -6.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -1.9989 -6.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -2.6000 -5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -4.8469 -5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -4.2246 -7.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -3.0019 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -4.4186 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -4.5315 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -3.9367 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -5.5503 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -5.2501 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -1.9604 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -1.1432 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.4719 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 3.2986 4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 2.0879 4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 4.0657 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 4.5650 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 2.8457 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 2.0837 5.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.8847 5.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 1.0805 7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -1.9700 7.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.8807 8.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.6044 10.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.1614 10.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -0.3769 9.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.8639 5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 0.2980 9.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.6272 8.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2028 0.1042 8.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 2.1694 5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.6108 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 0.4181 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 2.1220 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.0359 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.9754 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 0.4384 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -0.0229 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.2740 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -0.4466 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -1.7975 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.1252 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.1949 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 2.9408 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 4.1639 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 2.9193 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.6555 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 4.5560 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 5.9075 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 4.2521 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 5.3225 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0761 8.3948 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4565 8.3466 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 9.5041 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 3.8636 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 5.6205 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 5.3399 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 3.7072 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 2.3606 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 2.6415 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.1007 6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 0.9961 8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 2.5326 8.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4370 7.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.6225 5.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -4.0223 7.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -4.7799 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -3.5488 6.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.3179 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.3064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.7042 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -0.3720 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 1.7729 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.8244 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 2.1263 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 6.3757 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 5.8977 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 6.2075 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 1.5141 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 5.9888 -4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 5.7205 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 5.2366 -4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.2255 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 1.8244 -5.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 0.4087 -5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 0.1718 -6.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -1.0465 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -0.8925 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 21 20 1 0 0 0 0 4 28 1 0 0 0 0 27 25 1 0 0 0 0 4 3 1 0 0 0 0 76 78 1 0 0 0 0 78 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 74 1 0 0 0 0 74 76 1 0 0 0 0 66 65 1 0 0 0 0 78 79 1 0 0 0 0 23 24 1 0 0 0 0 111112 1 0 0 0 0 108109 1 0 0 0 0 39 40 1 0 0 0 0 109110 1 0 0 0 0 49 50 1 0 0 0 0 110116 1 0 0 0 0 69 70 1 0 0 0 0 116121 1 0 0 0 0 83 84 1 0 0 0 0 121126 1 0 0 0 0 84 85 1 0 0 0 0 47 48 1 0 0 0 0 85 86 1 0 0 0 0 48 54 1 0 0 0 0 85 87 2 0 0 0 0 54 59 1 0 0 0 0 70 71 1 0 0 0 0 59 64 1 0 0 0 0 71 73 2 0 0 0 0 64 46 1 0 0 0 0 71 72 1 0 0 0 0 46 47 1 0 0 0 0 55 56 1 0 0 0 0 59 60 1 0 0 0 0 56 58 2 0 0 0 0 56 57 1 0 0 0 0 54 55 1 0 0 0 0 60 61 1 0 0 0 0 48 49 1 0 0 0 0 61 63 2 0 0 0 0 61 62 1 0 0 0 0 126108 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 116117 1 0 0 0 0 51 53 2 0 0 0 0 95 96 1 0 0 0 0 110111 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 3 2 1 0 0 0 0 40 41 1 0 0 0 0 23 22 1 0 0 0 0 41 43 2 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 36 99 1 0 0 0 0 100101 1 0 0 0 0 99 94 1 0 0 0 0 101102 1 0 0 0 0 94 44 1 0 0 0 0 101103 2 0 0 0 0 44 38 1 0 0 0 0 112113 1 0 0 0 0 38 37 1 0 0 0 0 113115 2 0 0 0 0 37 36 1 0 0 0 0 113114 1 0 0 0 0 117118 1 0 0 0 0 44 45 1 0 0 0 0 118120 2 0 0 0 0 94 95 1 0 0 0 0 118119 1 0 0 0 0 99100 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 25 26 2 0 0 0 0 123125 2 0 0 0 0 31 32 1 0 0 0 0 22 21 1 0 0 0 0 32 33 1 0 0 0 0 6 5 1 0 0 0 0 25 23 1 0 0 0 0 17 18 1 0 0 0 0 106 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 34104 1 0 0 0 0 104106 1 0 0 0 0 88 82 1 0 0 0 0 82 81 1 0 0 0 0 81 80 1 0 0 0 0 80 92 1 0 0 0 0 92 90 1 0 0 0 0 17 16 1 0 0 0 0 90 88 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 80 79 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 82 83 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 29 28 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 121122 1 0 0 0 0 126127 1 0 0 0 0 108107 1 0 0 0 0 34 35 1 0 0 0 0 104105 1 0 0 0 0 106107 1 0 0 0 0 46 45 1 0 0 0 0 64 65 1 0 0 0 0 36 35 1 0 0 0 0 38 39 1 0 0 0 0 88 89 1 0 0 0 0 90 91 1 0 0 0 0 92 93 1 0 0 0 0 76 77 1 0 0 0 0 74 75 1 0 0 0 0 68 69 1 0 0 0 0 27172 1 0 0 0 0 23170 1 1 0 0 0 22168 1 0 0 0 0 22169 1 0 0 0 0 20166 1 0 0 0 0 20167 1 0 0 0 0 24171 1 0 0 0 0 6138 1 0 0 0 0 6139 1 0 0 0 0 5136 1 0 0 0 0 5137 1 0 0 0 0 4135 1 1 0 0 0 3133 1 0 0 0 0 3134 1 0 0 0 0 2131 1 0 0 0 0 2132 1 0 0 0 0 1128 1 0 0 0 0 1129 1 0 0 0 0 1130 1 0 0 0 0 108239 1 1 0 0 0 116246 1 6 0 0 0 127255 1 0 0 0 0 126254 1 6 0 0 0 110240 1 1 0 0 0 111241 1 0 0 0 0 111242 1 0 0 0 0 121250 1 1 0 0 0 106238 1 6 0 0 0 31174 1 1 0 0 0 105237 1 0 0 0 0 104236 1 1 0 0 0 29173 1 1 0 0 0 34178 1 6 0 0 0 59198 1 1 0 0 0 46187 1 1 0 0 0 54194 1 6 0 0 0 48188 1 1 0 0 0 49189 1 0 0 0 0 49190 1 0 0 0 0 64202 1 6 0 0 0 36179 1 6 0 0 0 44186 1 1 0 0 0 94228 1 1 0 0 0 99232 1 1 0 0 0 39181 1 0 0 0 0 39182 1 0 0 0 0 38180 1 6 0 0 0 89223 1 0 0 0 0 88222 1 1 0 0 0 80215 1 6 0 0 0 91225 1 0 0 0 0 90224 1 6 0 0 0 82216 1 6 0 0 0 83217 1 0 0 0 0 83218 1 0 0 0 0 93227 1 0 0 0 0 92226 1 1 0 0 0 77213 1 0 0 0 0 76212 1 6 0 0 0 75211 1 0 0 0 0 74210 1 6 0 0 0 66203 1 1 0 0 0 78214 1 1 0 0 0 69205 1 0 0 0 0 69206 1 0 0 0 0 68204 1 6 0 0 0 86219 1 0 0 0 0 86220 1 0 0 0 0 86221 1 0 0 0 0 72207 1 0 0 0 0 72208 1 0 0 0 0 72209 1 0 0 0 0 57195 1 0 0 0 0 57196 1 0 0 0 0 57197 1 0 0 0 0 62199 1 0 0 0 0 62200 1 0 0 0 0 62201 1 0 0 0 0 52191 1 0 0 0 0 52192 1 0 0 0 0 52193 1 0 0 0 0 97229 1 0 0 0 0 97230 1 0 0 0 0 97231 1 0 0 0 0 42183 1 0 0 0 0 42184 1 0 0 0 0 42185 1 0 0 0 0 102233 1 0 0 0 0 102234 1 0 0 0 0 102235 1 0 0 0 0 114243 1 0 0 0 0 114244 1 0 0 0 0 114245 1 0 0 0 0 119247 1 0 0 0 0 119248 1 0 0 0 0 119249 1 0 0 0 0 124251 1 0 0 0 0 124252 1 0 0 0 0 124253 1 0 0 0 0 32175 1 0 0 0 0 32176 1 0 0 0 0 33177 1 0 0 0 0 17160 1 0 0 0 0 17161 1 0 0 0 0 18162 1 0 0 0 0 18163 1 0 0 0 0 19164 1 0 0 0 0 19165 1 0 0 0 0 16158 1 0 0 0 0 16159 1 0 0 0 0 15156 1 0 0 0 0 15157 1 0 0 0 0 14154 1 0 0 0 0 14155 1 0 0 0 0 13152 1 0 0 0 0 13153 1 0 0 0 0 12150 1 0 0 0 0 12151 1 0 0 0 0 11148 1 0 0 0 0 11149 1 0 0 0 0 10146 1 0 0 0 0 10147 1 0 0 0 0 9144 1 0 0 0 0 9145 1 0 0 0 0 8142 1 0 0 0 0 8143 1 0 0 0 0 7140 1 0 0 0 0 7141 1 0 0 0 0 M END > <DATABASE_ID> NP0035777 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,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-,76+,77+,78-,79+,80+,81+/m1/s1 > <INCHI_KEY> WMBHNFQATWFKSM-CYDXBEINSA-N > <FORMULA> C81H128O46 > <MOLECULAR_WEIGHT> 1837.869 > <EXACT_MASS> 1836.767676642 > <JCHEM_ACCEPTOR_COUNT> 35 > <JCHEM_ATOM_COUNT> 255 > <JCHEM_AVERAGE_POLARIZABILITY> 185.6275491509989 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxyoxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid > <JCHEM_LOGP> 0.40203178633333314 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.879000191921705 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9364068685033686 > <JCHEM_PKA_STRONGEST_BASIC> -3.6493818995891862 > <JCHEM_POLAR_SURFACE_AREA> 628.6600000000004 > <JCHEM_REFRACTIVITY> 409.44009999999975 > <JCHEM_ROTATABLE_BOND_COUNT> 62 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxyoxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035777 (agminoside D)RDKit 3D 255260 0 0 0 0 0 0 0 0999 V2000 3.3974 -8.2351 -3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -7.1098 -3.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -5.7031 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -5.4104 -2.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1631 -5.6442 -3.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -5.4105 -2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -5.8131 -3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 -5.4473 -3.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -5.9302 -3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 -5.4254 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -3.9148 -3.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 -3.4474 -4.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 -3.6706 -6.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -2.9993 -6.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -3.2881 -7.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -2.7590 -7.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -2.9615 -8.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -2.4131 -8.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -3.3404 -7.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 -2.6391 -7.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -3.5792 -6.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -2.9024 -6.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -3.8091 -6.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7541 -3.8041 -7.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 -3.2544 -5.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 -2.5439 -5.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -3.6015 -3.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -4.0213 -2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -3.7974 -0.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7349 -4.1690 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -3.9810 1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8828 -4.5836 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -4.7997 3.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -2.4784 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5456 -2.2477 2.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -1.1394 3.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5256 0.0540 3.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.2519 3.5207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8093 2.3826 3.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 2.6439 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 3.5862 2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.7712 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 4.1964 3.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.0955 4.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3969 0.6425 4.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 0.9099 5.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6361 -0.1307 6.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.1174 6.9755 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6720 -0.9952 8.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -1.0632 8.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.1086 9.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.2797 10.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.7490 9.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.1401 6.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0589 0.5453 7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -0.0170 7.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 0.5445 8.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -0.8617 6.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 1.1366 5.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1659 0.9314 4.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.7455 4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2841 1.4480 3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 2.5953 5.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 0.9263 4.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6799 2.0122 3.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 1.5833 1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7883 0.7788 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.7474 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4728 -0.3112 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -0.4663 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -1.2732 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.4127 -3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.8060 -1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 2.1343 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4873 2.3065 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 3.2656 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7814 3.6059 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 2.8558 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9420 2.5419 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 3.6752 -0.5699 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7802 3.9021 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 4.9972 -0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7217 5.1777 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 6.2331 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1564 7.4945 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1933 8.4945 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 7.7819 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1259 4.7213 -1.6191 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8483 5.8363 -2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 4.4257 -2.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4734 4.0483 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 3.3245 -2.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9213 3.2010 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.0826 5.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6651 0.6168 6.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.4954 7.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 1.8877 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.9257 7.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.2713 5.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8216 -2.2808 5.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7780 6.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -3.8557 6.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -2.4167 7.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -1.9397 0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4468 -0.5062 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.3044 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3463 -2.0797 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -0.7148 -1.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6546 0.0874 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 1.4788 -2.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6702 2.2455 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 3.6375 -2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 4.3655 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 5.8047 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 3.9211 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 1.7462 -3.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5250 3.1109 -3.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 3.9629 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 5.3134 -3.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.6840 -4.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 0.8401 -2.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1179 0.9440 -4.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 0.6325 -4.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 0.7727 -5.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 0.2921 -2.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.6305 -2.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9949 -1.4587 -2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -8.3294 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -8.0761 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -9.1888 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -7.2656 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -7.1693 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 -5.5152 -4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -4.9948 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -6.0390 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -6.6615 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -4.9561 -4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -4.3544 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -5.9928 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -6.8924 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -5.3095 -4.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -5.8954 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -4.3621 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -5.6599 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -7.0275 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -5.9660 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -5.7021 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -3.3375 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -3.6439 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 -3.9411 -4.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -2.3748 -4.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -4.7441 -6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -3.2691 -6.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -3.3495 -5.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -1.9160 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -4.3690 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -2.8263 -8.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -1.6909 -6.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -3.2706 -6.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -4.0229 -8.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.4328 -9.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.4211 -7.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.2727 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -4.2525 -8.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -3.6708 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -2.2160 -8.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -1.8265 -6.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -1.9989 -6.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -2.6000 -5.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -4.8469 -5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -4.2246 -7.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -3.0019 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -4.4186 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -4.5315 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -3.9367 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -5.5503 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -5.2501 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -1.9604 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -1.1432 3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.4719 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 3.2986 4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 2.0879 4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 4.0657 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 4.5650 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 2.8457 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 2.0837 5.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.8847 5.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 1.0805 7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -1.9700 7.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.8807 8.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.6044 10.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -1.1614 10.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -0.3769 9.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.8639 5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 0.2980 9.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 1.6272 8.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2028 0.1042 8.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 2.1694 5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.6108 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 0.4181 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 2.1220 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.0359 3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.9754 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 0.4384 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -0.0229 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -1.2740 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -0.4466 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -1.7975 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.1252 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.1949 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 2.9408 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 4.1639 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 2.9193 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.6555 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 4.5560 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 5.9075 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 4.2521 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 5.3225 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0761 8.3948 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4565 8.3466 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 9.5041 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 3.8636 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 5.6205 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 5.3399 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 3.7072 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 2.3606 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 2.6415 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.1007 6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 0.9961 8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 2.5326 8.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4370 7.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.6225 5.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -4.0223 7.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -4.7799 6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -3.5488 6.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.3179 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.3064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.7042 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -0.3720 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 1.7729 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.8244 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 2.1263 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 6.3757 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 5.8977 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 6.2075 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 1.5141 -4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 5.9888 -4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 5.7205 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 5.2366 -4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 1.2255 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 1.8244 -5.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 0.4087 -5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 0.1718 -6.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -1.0465 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -0.8925 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 21 20 1 0 4 28 1 0 27 25 1 0 4 3 1 0 76 78 1 0 78 66 1 0 66 67 1 0 67 68 1 0 68 74 1 0 74 76 1 0 66 65 1 0 78 79 1 0 23 24 1 0 111112 1 0 108109 1 0 39 40 1 0 109110 1 0 49 50 1 0 110116 1 0 69 70 1 0 116121 1 0 83 84 1 0 121126 1 0 84 85 1 0 47 48 1 0 85 86 1 0 48 54 1 0 85 87 2 0 54 59 1 0 70 71 1 0 59 64 1 0 71 73 2 0 64 46 1 0 71 72 1 0 46 47 1 0 55 56 1 0 59 60 1 0 56 58 2 0 56 57 1 0 54 55 1 0 60 61 1 0 48 49 1 0 61 63 2 0 61 62 1 0 126108 1 0 50 51 1 0 51 52 1 0 116117 1 0 51 53 2 0 95 96 1 0 110111 1 0 96 97 1 0 96 98 2 0 3 2 1 0 40 41 1 0 23 22 1 0 41 43 2 0 2 1 1 0 41 42 1 0 36 99 1 0 100101 1 0 99 94 1 0 101102 1 0 94 44 1 0 101103 2 0 44 38 1 0 112113 1 0 38 37 1 0 113115 2 0 37 36 1 0 113114 1 0 117118 1 0 44 45 1 0 118120 2 0 94 95 1 0 118119 1 0 99100 1 0 122123 1 0 123124 1 0 25 26 2 0 123125 2 0 31 32 1 0 22 21 1 0 32 33 1 0 6 5 1 0 25 23 1 0 17 18 1 0 106 29 1 0 18 19 1 0 19 20 1 0 29 30 1 0 30 31 1 0 31 34 1 0 34104 1 0 104106 1 0 88 82 1 0 82 81 1 0 81 80 1 0 80 92 1 0 92 90 1 0 17 16 1 0 90 88 1 0 16 15 1 0 15 14 1 0 80 79 1 0 14 13 1 0 13 12 1 0 82 83 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 29 28 1 0 8 7 1 0 7 6 1 0 121122 1 0 126127 1 0 108107 1 0 34 35 1 0 104105 1 0 106107 1 0 46 45 1 0 64 65 1 0 36 35 1 0 38 39 1 0 88 89 1 0 90 91 1 0 92 93 1 0 76 77 1 0 74 75 1 0 68 69 1 0 27172 1 0 23170 1 1 22168 1 0 22169 1 0 20166 1 0 20167 1 0 24171 1 0 6138 1 0 6139 1 0 5136 1 0 5137 1 0 4135 1 1 3133 1 0 3134 1 0 2131 1 0 2132 1 0 1128 1 0 1129 1 0 1130 1 0 108239 1 1 116246 1 6 127255 1 0 126254 1 6 110240 1 1 111241 1 0 111242 1 0 121250 1 1 106238 1 6 31174 1 1 105237 1 0 104236 1 1 29173 1 1 34178 1 6 59198 1 1 46187 1 1 54194 1 6 48188 1 1 49189 1 0 49190 1 0 64202 1 6 36179 1 6 44186 1 1 94228 1 1 99232 1 1 39181 1 0 39182 1 0 38180 1 6 89223 1 0 88222 1 1 80215 1 6 91225 1 0 90224 1 6 82216 1 6 83217 1 0 83218 1 0 93227 1 0 92226 1 1 77213 1 0 76212 1 6 75211 1 0 74210 1 6 66203 1 1 78214 1 1 69205 1 0 69206 1 0 68204 1 6 86219 1 0 86220 1 0 86221 1 0 72207 1 0 72208 1 0 72209 1 0 57195 1 0 57196 1 0 57197 1 0 62199 1 0 62200 1 0 62201 1 0 52191 1 0 52192 1 0 52193 1 0 97229 1 0 97230 1 0 97231 1 0 42183 1 0 42184 1 0 42185 1 0 102233 1 0 102234 1 0 102235 1 0 114243 1 0 114244 1 0 114245 1 0 119247 1 0 119248 1 0 119249 1 0 124251 1 0 124252 1 0 124253 1 0 32175 1 0 32176 1 0 33177 1 0 17160 1 0 17161 1 0 18162 1 0 18163 1 0 19164 1 0 19165 1 0 16158 1 0 16159 1 0 15156 1 0 15157 1 0 14154 1 0 14155 1 0 13152 1 0 13153 1 0 12150 1 0 12151 1 0 11148 1 0 11149 1 0 10146 1 0 10147 1 0 9144 1 0 9145 1 0 8142 1 0 8143 1 0 7140 1 0 7141 1 0 M END PDB for NP0035777 (agminoside D)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 3.397 -8.235 -3.637 0.00 0.00 C+0 HETATM 2 C UNK 0 4.258 -7.110 -3.091 0.00 0.00 C+0 HETATM 3 C UNK 0 3.702 -5.703 -3.328 0.00 0.00 C+0 HETATM 4 C UNK 0 2.364 -5.410 -2.628 0.00 0.00 C+0 HETATM 5 C UNK 0 1.163 -5.644 -3.559 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.168 -5.410 -2.834 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.355 -5.813 -3.710 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.684 -5.447 -3.046 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.871 -5.930 -3.884 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.227 -5.425 -3.378 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.473 -3.915 -3.498 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.088 -3.447 -4.824 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.264 -3.671 -6.092 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.890 -2.999 -6.059 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.099 -3.288 -7.336 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.668 -2.759 -7.226 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.888 -2.962 -8.527 0.00 0.00 C+0 HETATM 18 C UNK 0 0.538 -2.413 -8.435 0.00 0.00 C+0 HETATM 19 C UNK 0 1.494 -3.340 -7.682 0.00 0.00 C+0 HETATM 20 C UNK 0 2.817 -2.639 -7.399 0.00 0.00 C+0 HETATM 21 O UNK 0 3.754 -3.579 -6.871 0.00 0.00 O+0 HETATM 22 C UNK 0 4.844 -2.902 -6.228 0.00 0.00 C+0 HETATM 23 C UNK 0 6.074 -3.809 -6.127 0.00 0.00 C+0 HETATM 24 O UNK 0 6.754 -3.804 -7.388 0.00 0.00 O+0 HETATM 25 C UNK 0 6.956 -3.254 -5.013 0.00 0.00 C+0 HETATM 26 O UNK 0 7.940 -2.544 -5.161 0.00 0.00 O+0 HETATM 27 O UNK 0 6.513 -3.602 -3.789 0.00 0.00 O+0 HETATM 28 O UNK 0 2.349 -4.021 -2.264 0.00 0.00 O+0 HETATM 29 C UNK 0 2.797 -3.797 -0.920 0.00 0.00 C+0 HETATM 30 O UNK 0 1.735 -4.169 -0.046 0.00 0.00 O+0 HETATM 31 C UNK 0 2.050 -3.981 1.335 0.00 0.00 C+0 HETATM 32 C UNK 0 0.883 -4.584 2.132 0.00 0.00 C+0 HETATM 33 O UNK 0 1.218 -4.800 3.496 0.00 0.00 O+0 HETATM 34 C UNK 0 2.239 -2.478 1.605 0.00 0.00 C+0 HETATM 35 O UNK 0 2.546 -2.248 2.989 0.00 0.00 O+0 HETATM 36 C UNK 0 1.831 -1.139 3.557 0.00 0.00 C+0 HETATM 37 O UNK 0 2.526 0.054 3.209 0.00 0.00 O+0 HETATM 38 C UNK 0 1.788 1.252 3.521 0.00 0.00 C+0 HETATM 39 C UNK 0 2.809 2.383 3.704 0.00 0.00 C+0 HETATM 40 O UNK 0 3.443 2.644 2.438 0.00 0.00 O+0 HETATM 41 C UNK 0 4.422 3.586 2.495 0.00 0.00 C+0 HETATM 42 C UNK 0 5.038 3.771 1.142 0.00 0.00 C+0 HETATM 43 O UNK 0 4.759 4.196 3.499 0.00 0.00 O+0 HETATM 44 C UNK 0 0.867 1.095 4.757 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.397 0.643 4.244 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.519 0.910 5.088 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.636 -0.131 6.049 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.703 0.117 6.976 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.672 -0.995 8.037 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.387 -1.063 8.687 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.157 -0.109 9.629 0.00 0.00 C+0 HETATM 52 C UNK 0 0.208 -0.280 10.219 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.961 0.749 9.967 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.061 0.140 6.249 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.059 0.545 7.211 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.292 -0.017 7.101 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.208 0.545 8.143 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.610 -0.862 6.277 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.024 1.137 5.074 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.166 0.931 4.202 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.239 1.746 4.379 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.284 1.448 3.348 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.348 2.595 5.251 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.777 0.926 4.203 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.680 2.012 3.257 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.911 1.583 1.908 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.788 0.779 1.530 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.553 0.747 0.120 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.473 -0.311 -0.137 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.142 -0.466 -1.520 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.980 -1.273 -2.226 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.494 -1.413 -3.635 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.987 -1.806 -1.782 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.089 2.134 -0.372 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.487 2.307 -1.740 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.684 3.266 0.493 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.781 3.606 1.558 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.067 2.856 1.035 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.942 2.542 -0.059 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.643 3.675 -0.570 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.780 3.902 0.255 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.594 4.997 -0.201 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.722 5.178 0.832 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.640 6.233 0.528 0.00 0.00 O+0 HETATM 85 C UNK 0 -8.156 7.495 0.680 0.00 0.00 C+0 HETATM 86 C UNK 0 -9.193 8.495 0.271 0.00 0.00 C+0 HETATM 87 O UNK 0 -7.041 7.782 1.093 0.00 0.00 O+0 HETATM 88 C UNK 0 -7.126 4.721 -1.619 0.00 0.00 C+0 HETATM 89 O UNK 0 -7.848 5.836 -2.150 0.00 0.00 O+0 HETATM 90 C UNK 0 -5.955 4.426 -2.561 0.00 0.00 C+0 HETATM 91 O UNK 0 -6.473 4.048 -3.848 0.00 0.00 O+0 HETATM 92 C UNK 0 -5.058 3.325 -2.008 0.00 0.00 C+0 HETATM 93 O UNK 0 -3.921 3.201 -2.880 0.00 0.00 O+0 HETATM 94 C UNK 0 1.455 0.083 5.761 0.00 0.00 C+0 HETATM 95 O UNK 0 2.665 0.617 6.352 0.00 0.00 O+0 HETATM 96 C UNK 0 2.480 1.495 7.375 0.00 0.00 C+0 HETATM 97 C UNK 0 3.798 1.888 7.966 0.00 0.00 C+0 HETATM 98 O UNK 0 1.395 1.926 7.740 0.00 0.00 O+0 HETATM 99 C UNK 0 1.802 -1.271 5.093 0.00 0.00 C+0 HETATM 100 O UNK 0 0.822 -2.281 5.433 0.00 0.00 O+0 HETATM 101 C UNK 0 0.914 -2.778 6.695 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.104 -3.856 6.903 0.00 0.00 C+0 HETATM 103 O UNK 0 1.720 -2.417 7.542 0.00 0.00 O+0 HETATM 104 C UNK 0 3.377 -1.940 0.710 0.00 0.00 C+0 HETATM 105 O UNK 0 3.447 -0.506 0.836 0.00 0.00 O+0 HETATM 106 C UNK 0 3.166 -2.304 -0.776 0.00 0.00 C+0 HETATM 107 O UNK 0 4.346 -2.080 -1.581 0.00 0.00 O+0 HETATM 108 C UNK 0 4.742 -0.715 -1.708 0.00 0.00 C+0 HETATM 109 O UNK 0 3.655 0.087 -2.154 0.00 0.00 O+0 HETATM 110 C UNK 0 3.977 1.479 -2.153 0.00 0.00 C+0 HETATM 111 C UNK 0 2.670 2.245 -2.399 0.00 0.00 C+0 HETATM 112 O UNK 0 2.839 3.638 -2.097 0.00 0.00 O+0 HETATM 113 C UNK 0 1.689 4.365 -2.141 0.00 0.00 C+0 HETATM 114 C UNK 0 1.983 5.805 -1.849 0.00 0.00 C+0 HETATM 115 O UNK 0 0.572 3.921 -2.373 0.00 0.00 O+0 HETATM 116 C UNK 0 5.055 1.746 -3.216 0.00 0.00 C+0 HETATM 117 O UNK 0 5.525 3.111 -3.142 0.00 0.00 O+0 HETATM 118 C UNK 0 5.077 3.963 -4.103 0.00 0.00 C+0 HETATM 119 C UNK 0 5.697 5.313 -3.918 0.00 0.00 C+0 HETATM 120 O UNK 0 4.274 3.684 -4.981 0.00 0.00 O+0 HETATM 121 C UNK 0 6.280 0.840 -2.978 0.00 0.00 C+0 HETATM 122 O UNK 0 7.118 0.944 -4.164 0.00 0.00 O+0 HETATM 123 C UNK 0 8.432 0.633 -4.006 0.00 0.00 C+0 HETATM 124 C UNK 0 9.169 0.773 -5.300 0.00 0.00 C+0 HETATM 125 O UNK 0 8.932 0.292 -2.942 0.00 0.00 O+0 HETATM 126 C UNK 0 5.880 -0.631 -2.748 0.00 0.00 C+0 HETATM 127 O UNK 0 6.995 -1.459 -2.341 0.00 0.00 O+0 HETATM 128 H UNK 0 2.463 -8.329 -3.075 0.00 0.00 H+0 HETATM 129 H UNK 0 3.161 -8.076 -4.693 0.00 0.00 H+0 HETATM 130 H UNK 0 3.928 -9.189 -3.549 0.00 0.00 H+0 HETATM 131 H UNK 0 4.418 -7.266 -2.018 0.00 0.00 H+0 HETATM 132 H UNK 0 5.246 -7.169 -3.565 0.00 0.00 H+0 HETATM 133 H UNK 0 3.616 -5.515 -4.405 0.00 0.00 H+0 HETATM 134 H UNK 0 4.457 -4.995 -2.967 0.00 0.00 H+0 HETATM 135 H UNK 0 2.252 -6.039 -1.736 0.00 0.00 H+0 HETATM 136 H UNK 0 1.180 -6.662 -3.960 0.00 0.00 H+0 HETATM 137 H UNK 0 1.217 -4.956 -4.412 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.255 -4.354 -2.555 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.192 -5.993 -1.905 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.319 -6.892 -3.901 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.284 -5.309 -4.681 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.740 -5.895 -2.046 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.717 -4.362 -2.912 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.724 -5.660 -4.932 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.885 -7.027 -3.858 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.026 -5.966 -3.899 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.312 -5.702 -2.319 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.572 -3.337 -3.273 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.192 -3.644 -2.713 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.060 -3.941 -4.953 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.305 -2.375 -4.736 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.163 -4.744 -6.283 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.831 -3.269 -6.942 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.314 -3.349 -5.197 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.013 -1.916 -5.938 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.069 -4.369 -7.520 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.605 -2.826 -8.192 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.692 -1.691 -6.977 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.160 -3.271 -6.401 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.868 -4.023 -8.801 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.410 -2.433 -9.334 0.00 0.00 H+0 HETATM 162 H UNK 0 0.521 -1.421 -7.967 0.00 0.00 H+0 HETATM 163 H UNK 0 0.924 -2.273 -9.452 0.00 0.00 H+0 HETATM 164 H UNK 0 1.670 -4.253 -8.265 0.00 0.00 H+0 HETATM 165 H UNK 0 1.063 -3.671 -6.730 0.00 0.00 H+0 HETATM 166 H UNK 0 3.235 -2.216 -8.319 0.00 0.00 H+0 HETATM 167 H UNK 0 2.650 -1.827 -6.681 0.00 0.00 H+0 HETATM 168 H UNK 0 5.105 -1.999 -6.795 0.00 0.00 H+0 HETATM 169 H UNK 0 4.488 -2.600 -5.236 0.00 0.00 H+0 HETATM 170 H UNK 0 5.805 -4.847 -5.905 0.00 0.00 H+0 HETATM 171 H UNK 0 7.620 -4.225 -7.242 0.00 0.00 H+0 HETATM 172 H UNK 0 6.961 -3.002 -3.138 0.00 0.00 H+0 HETATM 173 H UNK 0 3.681 -4.419 -0.723 0.00 0.00 H+0 HETATM 174 H UNK 0 2.965 -4.532 1.592 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.000 -3.937 2.080 0.00 0.00 H+0 HETATM 176 H UNK 0 0.600 -5.550 1.699 0.00 0.00 H+0 HETATM 177 H UNK 0 0.457 -5.250 3.901 0.00 0.00 H+0 HETATM 178 H UNK 0 1.316 -1.960 1.327 0.00 0.00 H+0 HETATM 179 H UNK 0 0.812 -1.143 3.154 0.00 0.00 H+0 HETATM 180 H UNK 0 1.184 1.472 2.631 0.00 0.00 H+0 HETATM 181 H UNK 0 2.309 3.299 4.039 0.00 0.00 H+0 HETATM 182 H UNK 0 3.581 2.088 4.423 0.00 0.00 H+0 HETATM 183 H UNK 0 4.271 4.066 0.422 0.00 0.00 H+0 HETATM 184 H UNK 0 5.789 4.565 1.191 0.00 0.00 H+0 HETATM 185 H UNK 0 5.527 2.846 0.829 0.00 0.00 H+0 HETATM 186 H UNK 0 0.726 2.084 5.208 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.387 1.885 5.576 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.516 1.081 7.467 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.814 -1.970 7.558 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.466 -0.881 8.785 0.00 0.00 H+0 HETATM 191 H UNK 0 0.459 0.604 10.811 0.00 0.00 H+0 HETATM 192 H UNK 0 0.222 -1.161 10.864 0.00 0.00 H+0 HETATM 193 H UNK 0 0.951 -0.377 9.423 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.277 -0.864 5.861 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.832 0.298 9.139 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.292 1.627 8.020 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.203 0.104 8.026 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.030 2.169 5.447 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.874 1.611 2.348 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.632 0.418 3.460 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.134 2.122 3.489 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.859 -0.036 3.678 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.822 0.975 1.853 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.469 0.438 -0.399 0.00 0.00 H+0 HETATM 205 H UNK 0 0.449 -0.023 0.383 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.762 -1.274 0.305 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.545 -0.447 -4.143 0.00 0.00 H+0 HETATM 208 H UNK 0 0.530 -1.798 -3.640 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.131 -2.125 -4.165 0.00 0.00 H+0 HETATM 210 H UNK 0 0.005 2.195 -0.328 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.838 2.941 -2.129 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.782 4.164 -0.126 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.872 2.919 2.248 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.500 3.656 1.651 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.988 4.556 -0.570 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.982 5.907 -0.218 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.307 4.252 0.897 0.00 0.00 H+0 HETATM 218 H UNK 0 -7.305 5.322 1.838 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.076 8.395 0.907 0.00 0.00 H+0 HETATM 220 H UNK 0 -9.457 8.347 -0.780 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.790 9.504 0.390 0.00 0.00 H+0 HETATM 222 H UNK 0 -7.810 3.864 -1.608 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.990 5.620 -3.094 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.374 5.340 -2.738 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.698 3.707 -4.340 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.580 2.361 -2.038 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.256 2.642 -2.416 0.00 0.00 H+0 HETATM 228 H UNK 0 0.738 -0.101 6.567 0.00 0.00 H+0 HETATM 229 H UNK 0 4.335 0.996 8.300 0.00 0.00 H+0 HETATM 230 H UNK 0 3.629 2.533 8.833 0.00 0.00 H+0 HETATM 231 H UNK 0 4.386 2.437 7.226 0.00 0.00 H+0 HETATM 232 H UNK 0 2.789 -1.623 5.425 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.240 -4.022 7.975 0.00 0.00 H+0 HETATM 234 H UNK 0 0.237 -4.780 6.431 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.067 -3.549 6.485 0.00 0.00 H+0 HETATM 236 H UNK 0 4.346 -2.318 1.058 0.00 0.00 H+0 HETATM 237 H UNK 0 3.416 -0.306 1.796 0.00 0.00 H+0 HETATM 238 H UNK 0 2.348 -1.704 -1.190 0.00 0.00 H+0 HETATM 239 H UNK 0 5.135 -0.372 -0.745 0.00 0.00 H+0 HETATM 240 H UNK 0 4.353 1.773 -1.164 0.00 0.00 H+0 HETATM 241 H UNK 0 1.889 1.824 -1.755 0.00 0.00 H+0 HETATM 242 H UNK 0 2.345 2.126 -3.439 0.00 0.00 H+0 HETATM 243 H UNK 0 1.050 6.376 -1.866 0.00 0.00 H+0 HETATM 244 H UNK 0 2.429 5.898 -0.856 0.00 0.00 H+0 HETATM 245 H UNK 0 2.653 6.207 -2.612 0.00 0.00 H+0 HETATM 246 H UNK 0 4.663 1.514 -4.216 0.00 0.00 H+0 HETATM 247 H UNK 0 5.333 5.989 -4.698 0.00 0.00 H+0 HETATM 248 H UNK 0 5.414 5.721 -2.944 0.00 0.00 H+0 HETATM 249 H UNK 0 6.784 5.237 -4.003 0.00 0.00 H+0 HETATM 250 H UNK 0 6.846 1.226 -2.119 0.00 0.00 H+0 HETATM 251 H UNK 0 9.200 1.824 -5.595 0.00 0.00 H+0 HETATM 252 H UNK 0 10.193 0.409 -5.175 0.00 0.00 H+0 HETATM 253 H UNK 0 8.683 0.172 -6.073 0.00 0.00 H+0 HETATM 254 H UNK 0 5.529 -1.046 -3.698 0.00 0.00 H+0 HETATM 255 H UNK 0 7.794 -0.893 -2.251 0.00 0.00 H+0 CONECT 1 2 128 129 130 CONECT 2 3 1 131 132 CONECT 3 4 2 133 134 CONECT 4 5 28 3 135 CONECT 5 4 6 136 137 CONECT 6 5 7 138 139 CONECT 7 8 6 140 141 CONECT 8 9 7 142 143 CONECT 9 10 8 144 145 CONECT 10 11 9 146 147 CONECT 11 12 10 148 149 CONECT 12 13 11 150 151 CONECT 13 14 12 152 153 CONECT 14 15 13 154 155 CONECT 15 16 14 156 157 CONECT 16 17 15 158 159 CONECT 17 18 16 160 161 CONECT 18 17 19 162 163 CONECT 19 18 20 164 165 CONECT 20 21 19 166 167 CONECT 21 20 22 CONECT 22 23 21 168 169 CONECT 23 24 22 25 170 CONECT 24 23 171 CONECT 25 27 26 23 CONECT 26 25 CONECT 27 25 172 CONECT 28 4 29 CONECT 29 106 30 28 173 CONECT 30 29 31 CONECT 31 32 30 34 174 CONECT 32 31 33 175 176 CONECT 33 32 177 CONECT 34 31 104 35 178 CONECT 35 34 36 CONECT 36 99 37 35 179 CONECT 37 38 36 CONECT 38 44 37 39 180 CONECT 39 40 38 181 182 CONECT 40 39 41 CONECT 41 40 43 42 CONECT 42 41 183 184 185 CONECT 43 41 CONECT 44 94 38 45 186 CONECT 45 44 46 CONECT 46 64 47 45 187 CONECT 47 48 46 CONECT 48 47 54 49 188 CONECT 49 50 48 189 190 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 191 192 193 CONECT 53 51 CONECT 54 48 59 55 194 CONECT 55 56 54 CONECT 56 55 58 57 CONECT 57 56 195 196 197 CONECT 58 56 CONECT 59 54 64 60 198 CONECT 60 59 61 CONECT 61 60 63 62 CONECT 62 61 199 200 201 CONECT 63 61 CONECT 64 59 46 65 202 CONECT 65 66 64 CONECT 66 78 67 65 203 CONECT 67 66 68 CONECT 68 67 74 69 204 CONECT 69 70 68 205 206 CONECT 70 69 71 CONECT 71 70 73 72 CONECT 72 71 207 208 209 CONECT 73 71 CONECT 74 68 76 75 210 CONECT 75 74 211 CONECT 76 78 74 77 212 CONECT 77 76 213 CONECT 78 76 66 79 214 CONECT 79 78 80 CONECT 80 81 92 79 215 CONECT 81 82 80 CONECT 82 88 81 83 216 CONECT 83 84 82 217 218 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 219 220 221 CONECT 87 85 CONECT 88 82 90 89 222 CONECT 89 88 223 CONECT 90 92 88 91 224 CONECT 91 90 225 CONECT 92 80 90 93 226 CONECT 93 92 227 CONECT 94 99 44 95 228 CONECT 95 96 94 CONECT 96 95 97 98 CONECT 97 96 229 230 231 CONECT 98 96 CONECT 99 36 94 100 232 CONECT 100 101 99 CONECT 101 100 102 103 CONECT 102 101 233 234 235 CONECT 103 101 CONECT 104 34 106 105 236 CONECT 105 104 237 CONECT 106 29 104 107 238 CONECT 107 108 106 CONECT 108 109 126 107 239 CONECT 109 108 110 CONECT 110 109 116 111 240 CONECT 111 112 110 241 242 CONECT 112 111 113 CONECT 113 112 115 114 CONECT 114 113 243 244 245 CONECT 115 113 CONECT 116 110 121 117 246 CONECT 117 116 118 CONECT 118 117 120 119 CONECT 119 118 247 248 249 CONECT 120 118 CONECT 121 116 126 122 250 CONECT 122 123 121 CONECT 123 122 124 125 CONECT 124 123 251 252 253 CONECT 125 123 CONECT 126 121 108 127 254 CONECT 127 126 255 CONECT 128 1 CONECT 129 1 CONECT 130 1 CONECT 131 2 CONECT 132 2 CONECT 133 3 CONECT 134 3 CONECT 135 4 CONECT 136 5 CONECT 137 5 CONECT 138 6 CONECT 139 6 CONECT 140 7 CONECT 141 7 CONECT 142 8 CONECT 143 8 CONECT 144 9 CONECT 145 9 CONECT 146 10 CONECT 147 10 CONECT 148 11 CONECT 149 11 CONECT 150 12 CONECT 151 12 CONECT 152 13 CONECT 153 13 CONECT 154 14 CONECT 155 14 CONECT 156 15 CONECT 157 15 CONECT 158 16 CONECT 159 16 CONECT 160 17 CONECT 161 17 CONECT 162 18 CONECT 163 18 CONECT 164 19 CONECT 165 19 CONECT 166 20 CONECT 167 20 CONECT 168 22 CONECT 169 22 CONECT 170 23 CONECT 171 24 CONECT 172 27 CONECT 173 29 CONECT 174 31 CONECT 175 32 CONECT 176 32 CONECT 177 33 CONECT 178 34 CONECT 179 36 CONECT 180 38 CONECT 181 39 CONECT 182 39 CONECT 183 42 CONECT 184 42 CONECT 185 42 CONECT 186 44 CONECT 187 46 CONECT 188 48 CONECT 189 49 CONECT 190 49 CONECT 191 52 CONECT 192 52 CONECT 193 52 CONECT 194 54 CONECT 195 57 CONECT 196 57 CONECT 197 57 CONECT 198 59 CONECT 199 62 CONECT 200 62 CONECT 201 62 CONECT 202 64 CONECT 203 66 CONECT 204 68 CONECT 205 69 CONECT 206 69 CONECT 207 72 CONECT 208 72 CONECT 209 72 CONECT 210 74 CONECT 211 75 CONECT 212 76 CONECT 213 77 CONECT 214 78 CONECT 215 80 CONECT 216 82 CONECT 217 83 CONECT 218 83 CONECT 219 86 CONECT 220 86 CONECT 221 86 CONECT 222 88 CONECT 223 89 CONECT 224 90 CONECT 225 91 CONECT 226 92 CONECT 227 93 CONECT 228 94 CONECT 229 97 CONECT 230 97 CONECT 231 97 CONECT 232 99 CONECT 233 102 CONECT 234 102 CONECT 235 102 CONECT 236 104 CONECT 237 105 CONECT 238 106 CONECT 239 108 CONECT 240 110 CONECT 241 111 CONECT 242 111 CONECT 243 114 CONECT 244 114 CONECT 245 114 CONECT 246 116 CONECT 247 119 CONECT 248 119 CONECT 249 119 CONECT 250 121 CONECT 251 124 CONECT 252 124 CONECT 253 124 CONECT 254 126 CONECT 255 127 MASTER 0 0 0 0 0 0 0 0 255 0 520 0 END SMILES for NP0035777 (agminoside D)[H]OC(=O)[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0035777 (agminoside D)InChI=1S/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,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-,76+,77+,78-,79+,80+,81+/m1/s1 3D Structure for NP0035777 (agminoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C81H128O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1837.8690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1836.76768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxyoxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxyoxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosyl]oxy}-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,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-,76+,77+,78-,79+,80+,81+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WMBHNFQATWFKSM-CYDXBEINSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 27026108 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 50994695 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|