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Showing structure for CHEM026635: Vescalin
99973 -OEChem-09042104023D 65 70 0 1 0 0 0 0 0999 V2000 -2.7010 1.7909 1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 1.1377 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 2.3313 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 4.7622 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 2.4451 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 0.4349 -2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -0.2275 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 4.7205 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 -3.3421 -1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 -2.2000 -3.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 0.3067 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -3.5797 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -2.8113 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -4.2064 2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.6243 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -2.9573 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 -2.0764 -2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 0.5725 -1.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.4830 0.4265 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1561 2.4303 -0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7720 1.9542 -0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2596 3.4757 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6928 0.4647 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.6627 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9924 -0.2263 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -1.4381 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 0.4295 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -1.7633 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 -0.2092 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -1.0025 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 4.6272 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 0.2146 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -2.1266 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.3661 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -1.5332 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.8440 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -0.7803 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -2.4497 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 0.5645 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -3.1684 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 1.5962 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -1.6469 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.0089 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 -1.2058 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 0.1234 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 3.5236 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 2.6055 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 2.4360 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 3.1799 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 4.1128 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 4.2825 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 5.6275 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 1.7054 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 4.9984 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 1.2732 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 3.8728 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -3.7289 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 2.0488 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -3.0919 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -4.2800 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -2.0640 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -4.2905 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -3.3860 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -1.5925 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 1.5223 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 32 1 0 0 0 0 3 21 1 0 0 0 0 3 53 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 24 1 0 0 0 0 5 41 1 0 0 0 0 6 29 1 0 0 0 0 6 55 1 0 0 0 0 7 27 2 0 0 0 0 8 31 1 0 0 0 0 8 56 1 0 0 0 0 9 33 1 0 0 0 0 9 57 1 0 0 0 0 10 35 1 0 0 0 0 10 59 1 0 0 0 0 11 32 2 0 0 0 0 12 36 1 0 0 0 0 12 60 1 0 0 0 0 13 38 1 0 0 0 0 13 61 1 0 0 0 0 14 40 1 0 0 0 0 14 62 1 0 0 0 0 15 41 2 0 0 0 0 16 42 1 0 0 0 0 16 63 1 0 0 0 0 17 44 1 0 0 0 0 17 64 1 0 0 0 0 18 45 1 0 0 0 0 18 65 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 28 30 1 0 0 0 0 28 36 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 33 35 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 40 1 0 0 0 0 37 39 1 0 0 0 0 37 42 2 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 58 1 0 0 0 0 44 45 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 99973 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 3 5 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.43 10 -0.53 11 -0.57 12 -0.53 13 -0.53 14 -0.53 15 -0.57 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.42 22 0.28 23 -0.14 24 0.28 25 0.09 27 0.63 29 0.08 3 -0.68 30 0.09 31 0.28 32 0.63 33 0.08 35 0.08 36 0.08 38 0.08 39 0.09 4 -0.68 40 0.08 41 0.63 42 0.08 43 -0.15 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.45 56 0.4 57 0.45 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 7 -0.57 8 -0.68 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 10 donor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 acceptor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 donor 6 1 19 21 23 25 27 rings 6 23 25 26 29 33 35 rings 6 28 30 34 36 38 40 rings 6 37 39 42 43 44 45 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 994 > <PUBCHEM_CONFORMER_ID> 0001868500000001 > <PUBCHEM_MMFF94_ENERGY> 206.9035 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.737 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17688042911731013153 10675989 125 18192403425461677973 1100329 8 18410016528488160096 11285246 1 18194670686956766103 12107698 1 18201157753836154439 12156800 1 15681910798800848825 12788726 201 18051694339244575696 13140716 1 18192438682494231040 14279260 333 18191597354906133870 15297060 5 16619538533896677322 17909252 39 17773309252032105502 19311894 1 18340775853276296678 19319366 153 18043258941659856563 20764821 26 17903616511188466224 20775438 99 17697561697351196015 23559900 14 18200582713291344693 354706 35 17615106120312001509 44344687 77 17907285908852849375 460360 51 17898005982941472440 463206 1 18411140216576359916 57527585 103 17972325276318325779 70251023 43 17986672782111339031 > <PUBCHEM_SHAPE_MULTIPOLES> 820.43 9.36 5.72 2.28 4.91 3.6 -0.09 -0.36 -6.84 1.52 2.5 -1.24 -2.03 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1872.547 > <PUBCHEM_SHAPE_VOLUME> 414 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026635: Vescalin
