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Showing structure for BMDB0006595 (Alpha-Trisaccharide)
53477862 -OEChem-09032121213D 72 73 0 1 0 0 0 0 0999 V2000 0.9175 0.1344 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 1.3372 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -0.2347 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -1.3290 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 3.2939 1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 3.7332 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -2.3425 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 1.7480 2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 2.6726 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 0.2855 0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -4.2019 0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 2.7373 -3.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -5.6010 -1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -0.7739 0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 0.4030 1.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.2198 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3311 -1.0594 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0769 0.5105 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5520 2.5908 0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1308 3.4079 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1592 2.5964 -1.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3595 -2.2233 -0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9288 -1.3487 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -0.4675 1.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6026 0.8642 1.6871 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2508 1.5189 0.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0623 -0.7872 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 0.5347 -0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4554 -0.7833 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8747 -3.5976 -0.7770 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7791 3.3098 -2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -4.5607 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 -1.8414 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 -0.5260 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -1.2201 2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 1.3768 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -0.3104 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 2.4646 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 4.3569 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 2.3960 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -2.0258 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -2.2169 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -1.5526 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 -0.9545 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 0.7029 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 1.8641 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.5517 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 0.1768 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.7964 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5598 0.9821 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -0.6043 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -3.4772 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 0.4872 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 4.3721 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 3.2026 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 4.1603 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 2.9411 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -4.0600 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -5.0190 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 -2.1434 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 -2.7469 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -1.4823 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -3.0272 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 1.2991 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 3.0582 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -0.2532 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -5.0580 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 3.2085 -3.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -0.5979 3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -2.1834 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -1.4017 3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -6.1968 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 56 1 0 0 0 0 6 20 1 0 0 0 0 6 57 1 0 0 0 0 7 22 1 0 0 0 0 7 63 1 0 0 0 0 8 25 1 0 0 0 0 8 64 1 0 0 0 0 9 26 1 0 0 0 0 9 65 1 0 0 0 0 10 28 1 0 0 0 0 10 66 1 0 0 0 0 11 30 1 0 0 0 0 11 67 1 0 0 0 0 12 31 1 0 0 0 0 12 68 1 0 0 0 0 13 32 1 0 0 0 0 13 72 1 0 0 0 0 14 34 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 31 1 0 0 0 0 21 40 1 0 0 0 0 22 30 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477862 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 13 26 16 23 11 22 6 5 10 28 12 4 3 30 20 17 7 18 19 27 9 14 24 8 25 29 15 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.57 15 -0.73 16 0.3 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 34 0.57 35 0.06 4 -0.56 5 -0.68 53 0.37 56 0.4 57 0.4 6 -0.68 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 7 -0.68 72 0.4 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 16 18 19 20 21 rings 6 4 24 25 26 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 033001E600000002 > <PUBCHEM_MMFF94_ENERGY> 109.1221 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.125 > <PUBCHEM_SHAPE_FINGERPRINT> 12160290 23 17183655592903718219 12166972 35 18335698386225885017 12422481 6 18264756671619320680 12608794 3 18124278780315542538 12633257 1 17967533458683602657 12788726 201 16966337162607588638 13583140 156 17169554223386543915 13965767 371 18264475342998850920 15420108 30 18193833963045050180 15775530 1 17618209612747163906 17349148 13 18409166636512442697 17818456 19 18053655056392956110 19319366 153 18129088095700024135 20028762 73 18272362096654587062 20739085 24 18260828224121753724 21033648 144 17969216905728384789 22149856 69 18124625161387086083 23559900 14 18199189499500697731 3493558 16 18201155460202520059 352729 6 18195821888215554715 4017518 198 18059860584805282302 474 4 18334866051728521537 67856867 119 18411694413871293729 9981440 41 18267588094829454203 > <PUBCHEM_SHAPE_MULTIPOLES> 633.13 10.56 5.83 2.32 12.55 4.42 -0.41 -2.05 5.19 -5.25 -3.71 -1.2 -0.98 -1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1286.148 > <PUBCHEM_SHAPE_VOLUME> 362.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006595 (Alpha-Trisaccharide)
