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Showing structure for CHEM030352: Heliangin
5838160 -OEChem-03252315053D 52 54 0 1 0 0 0 0 0999 V2000 -2.5842 1.7609 2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 0.6918 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -3.0751 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -0.2280 -2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -4.3251 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 1.1032 1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 1.1694 1.5553 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8153 0.5991 1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4629 0.5231 2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 0.8099 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -0.1484 1.7649 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8521 2.1625 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -1.5743 1.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1711 -0.2654 -0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6641 -1.7662 0.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7498 -0.1121 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.3131 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.7839 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -3.3685 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 0.8636 -2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -2.1309 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.2514 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 2.0957 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 3.5659 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 1.4532 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 2.0413 -3.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 -0.3124 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.1942 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 1.3130 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 1.8137 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 0.7431 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -0.2075 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 2.9261 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 1.8043 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 2.7523 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -2.1875 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -1.2572 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -1.8351 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 -0.6510 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 -0.3779 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 0.5113 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.9885 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 1.8500 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -1.3731 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 -2.7571 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 4.0846 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 3.7437 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 4.0204 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 0.3743 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.6999 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 1.7082 -3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 3.1335 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 39 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5838160 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.3 10 0.09 11 0.28 12 0.09 13 0.14 14 0.42 15 0.42 16 -0.28 17 -0.12 18 -0.29 19 0.71 2 -0.43 20 0.14 21 -0.3 22 0.71 23 -0.12 24 0.14 25 -0.29 26 0.14 27 0.1 3 -0.43 39 0.15 4 -0.68 40 0.4 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.04 8 -0.05 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 24 hydrophobe 1 26 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 3 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0059155000000001 > <PUBCHEM_MMFF94_ENERGY> 80.4152 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 16806147999671236281 11244481 83 16733570246328183156 11578080 2 17098092397500898365 11640471 11 17825940705027723136 12156800 1 15672195368071246434 12173636 292 18052002455798084353 12539773 59 16021196885920298965 12633257 1 14057817500557845509 12788726 201 17546174463690840562 133893 2 18261400983458361483 13681431 1 17972051236003330798 14142880 1 17174623074743102548 14181834 199 18339633430803859210 14817 1 15443477862638088690 14840074 17 18260828160509445698 16945 1 17912052007219796978 1813 80 17838062498274560231 21330990 113 17692288482354895147 22889148 1 17685513326037520204 23419403 2 17245597392160853451 23557571 272 17406839952542281008 238 59 18040437672153084623 27425 322 17914084085592880585 35225 105 17687781588376247334 394222 165 17898260991954808329 5845 1 8468654005875973392 59554788 62 17765701430806670874 81228 2 17187883202570363960 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 4.99 4.07 2.62 1.73 3.52 -0.65 -3.05 -1.24 -3.61 -1.05 0.52 -1.4 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1051.886 > <PUBCHEM_SHAPE_VOLUME> 281.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030352: Heliangin
