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Showing structure for FDB005990 (Chrysosplenol)
189065 -OEChem-10012102443D 42 44 0 0 0 0 0 0 0999 V2000 -0.2634 0.8502 0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -2.4942 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 2.4542 -0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -2.2186 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -2.9991 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 -0.1112 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 0.7807 -1.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 1.5160 0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -0.7325 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 0.5616 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.1932 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 -1.4839 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.8426 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 0.2540 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 -0.9670 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 1.6318 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 1.4018 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 0.1050 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 0.3086 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 0.6229 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 0.7319 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 1.0461 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 1.1006 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -3.0379 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 3.1102 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 -0.3954 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 2.6425 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 0.0340 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 0.5861 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 1.3321 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 -2.8771 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 -1.0643 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -2.3098 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -3.4640 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -3.8513 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 2.4131 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 3.9182 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 3.5414 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3645 1.5313 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.2243 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 -0.6701 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 -0.1886 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 189065 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 8 3 7 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.05 12 0.09 13 0.47 14 0.03 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 32 0.45 39 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.36 8 -0.53 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 14 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 50 > <PUBCHEM_CONFORMER_ID> 0002E28900000001 > <PUBCHEM_MMFF94_ENERGY> 106.5188 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.861 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17544192035827008371 10498660 4 18410853243999422872 10591671 39 18187650240862454375 10670039 82 18261115140843225036 12236239 1 17458897245545183760 12390115 104 18341620274549349273 12403259 415 18343869935036407968 12596602 18 16298387989319531993 12616971 3 16805035221026905432 12788726 201 17244152840399790898 13140716 1 17903355154334305859 13540713 5 18265311947067966851 13544592 145 18201727279822179990 13944108 23 17187290063376890317 14341114 328 16877663473962246832 14790565 3 18052544266471178873 14840074 17 17095533897671027276 15131766 46 15792586333968079166 15196674 1 18337947884168792139 1601671 61 18260546710437693564 16752209 62 18263643034150244994 18608769 82 18339082692033317051 200 152 15267350634301304536 20645477 70 16916797288287714412 20691752 17 17241045392626574203 21033648 29 17845923121860652280 21065201 7 18340767152020214538 21279426 13 18272092643496572182 22182313 1 18265918949947256491 22393880 68 18130786750300100774 23366157 5 17824254904425720570 23557571 272 18270960266874363224 23559900 14 18342459205999745900 23569914 152 16408453226423765837 3298306 158 18273217482726503742 34797466 226 18130229362392858396 350125 39 18192428563466521434 469060 322 18263380216896291929 474 4 17603865593844784106 495365 180 17775277279805342490 5104073 3 18263081016584107003 5265222 85 18196094563810967390 56616090 163 18337680719326825078 59682541 52 17203045162642550628 59755656 215 18412546509112337094 633830 44 18200864145577053140 7808743 9 18334574659129349736 9981440 41 18260828215394903331 > <PUBCHEM_SHAPE_MULTIPOLES> 488.11 12.84 2.94 1.27 2.15 1.23 0.14 -7.9 3.08 -2.74 -0.32 2.32 -0.25 0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1074.579 > <PUBCHEM_SHAPE_VOLUME> 263.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005990 (Chrysosplenol)
