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Showing structure for CHEM031916: 8-Butanoylneosolaniol
13797598 -OEChem-03252313503D 64 67 0 1 0 0 0 0 0999 V2000 2.8800 0.8532 2.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 2.5597 -0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -1.4066 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 1.2666 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -1.6233 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 0.7559 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -2.0711 -1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -2.8983 -1.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 0.8974 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -0.0592 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0453 1.1430 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2613 0.5001 -0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7078 1.9634 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7120 -0.4042 -0.1943 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7016 1.6294 2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 0.9022 -0.3052 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7826 1.6602 -1.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0907 -1.2284 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 1.0764 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -0.6317 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 1.7519 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3030 2.5279 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.5638 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -2.1701 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 3.4529 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -2.7202 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -3.1726 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 0.4201 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -3.6871 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.6404 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 -1.0844 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -2.1266 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 2.7673 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.7472 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 1.1496 3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 2.6809 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 0.7809 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 1.2293 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -1.4132 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -1.0454 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -2.1707 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 1.8497 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.3043 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -0.2701 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -1.0717 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 2.4549 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 3.1572 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 0.5224 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 2.8559 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 4.0256 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 4.1678 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -3.8269 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -3.7849 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 -2.6559 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -4.0878 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -4.5135 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -3.1868 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 -1.4992 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2854 -0.2252 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4970 -0.2204 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 -1.4978 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -1.7290 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2577 -3.0181 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5848 -2.4314 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13797598 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 5 8 3 4 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 16 0.28 17 0.42 2 -0.56 20 0.28 21 0.42 22 -0.29 23 -0.28 24 0.66 25 0.14 26 0.66 27 0.06 28 0.66 29 0.06 3 -0.43 30 0.06 35 0.1 36 0.1 4 -0.68 47 0.15 48 0.4 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00D288DE00000001 > <PUBCHEM_MMFF94_ENERGY> 96.2663 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.761 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18128819827547086712 11135609 12 18262223508898942650 11578080 2 17201353228979690642 12035758 1 17988631953160923578 12422481 6 18342462547853671079 12553582 1 18116981381449859869 12623949 98 18272382974553825695 12633257 1 16917349255645788639 12788726 201 17967525805247663937 13140716 1 17977377566586621161 13782708 43 18271810090557319487 14117953 113 18409450242537003759 15324884 4 18194373672535534421 15664445 248 17974575993947653052 16945 1 18265313144767736916 17980427 23 13828973891053575576 18222031 100 18260827146564750209 19591789 44 18336545997668095174 20028762 73 18202003214212854463 21033648 29 18198318720213777649 22182313 1 18266155284738207684 23559900 14 18189324676522705837 3286 77 17989207023247836025 350125 39 18339925909212150453 563151 74 16844708954910932186 70251023 43 18187090546267643545 81228 2 18195223732483175531 > <PUBCHEM_SHAPE_MULTIPOLES> 605.72 10.17 4.15 1.95 9.98 1.31 0.8 7.66 1.05 0.32 -1.73 -0.98 -0.8 1.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1280.236 > <PUBCHEM_SHAPE_VOLUME> 334.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031916: 8-Butanoylneosolaniol
