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Showing structure for FDB004433 (6,10-Dimethylundecan-2-one)
95495 -OEChem-10181903123D 40 39 0 1 0 0 0 0 0999 V2000 5.0936 -0.5247 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -1.4991 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4622 -1.3167 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 -0.3274 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -0.2156 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -0.1305 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 0.8041 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -0.4634 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -2.0899 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 0.8085 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 2.2260 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 0.3378 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 0.5846 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 1.8063 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -2.2349 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -2.2933 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.9817 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 -0.6882 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 0.6398 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.5166 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 0.2400 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 -1.1129 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 0.2425 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 0.8174 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -0.8582 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.2267 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -1.3481 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -2.4760 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.9321 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 1.5470 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 1.2349 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 2.3034 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 2.5660 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 2.9225 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7457 0.9488 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 0.4195 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 -0.7034 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 1.5348 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 2.5506 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 2.2184 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95495 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 102 104 1 106 25 79 110 112 101 48 105 16 111 86 35 89 40 87 47 15 46 67 63 82 11 21 109 95 28 34 77 70 93 44 29 52 38 33 18 71 26 2 73 96 22 39 23 76 12 74 51 58 68 31 9 108 72 81 3 64 75 88 4 61 97 107 62 53 59 30 5 84 55 20 37 10 92 69 60 94 24 103 6 80 85 90 14 41 42 27 43 78 54 17 56 99 45 8 91 100 13 50 49 19 98 57 65 36 66 83 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 10 0.06 13 0.45 14 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 9 hydrophobe 3 7 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001750700000007 > <PUBCHEM_MMFF94_ENERGY> 12.8878 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 18413393150387706628 10803635 8 12031790228173484745 11046707 91 8070029969351063055 117890 112 18130785690054932568 122479 349 18336829787753497622 12346645 44 18409445852389343327 12507557 5 17748828527520089325 12555020 224 9007052427896892281 12596602 18 17240483623678467721 14123255 352 18410852140398400349 14123255 52 18411697660618818343 14178000 29 10303805492969525362 14251752 14 12463305665337622371 14252887 29 15285633257987585842 15188451 53 15864643876914460627 15415430 10 8286200560999818847 15501527 16 18341613741291960660 18222031 100 10231756678308844110 187816 3 14333412267549822462 193927 3 10737289004618881209 19784866 240 9079106779165445917 200 152 12967136025142032678 20112054 13 18260551129705502127 20281389 69 18412259549678634592 20374829 77 10159700179207800477 20621476 21 12613021740087095448 20621476 66 18411423929726969020 20645477 56 17988365956971540799 20645477 70 16558482911157411142 20671657 53 10015572935391301499 20724930 69 18342738524407034166 20871999 31 16702009916394408695 212847 35 18343579655783006944 21637258 2 11746934334447500537 22224240 67 18040437711630891899 23402539 116 17846491543459587292 23402655 69 17632578257935970940 23403322 49 9079112263522334373 270888 7 18199187300646500449 2916195 48 18412823616064908160 293599 30 18341895203420569340 314194 84 7997961388539014932 351380 3 8502652606303916901 4259306 186 9295296027524628560 49783359 22 12757143588971041024 5104073 3 18114733962903509866 59682541 35 18336273452914733203 59682541 52 16701749224332173788 7062679 6 18410295847913508188 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 13.06 1.99 0.97 6.73 0.2 0.16 8.6 1.94 -0.29 0.16 -0.9 -0.23 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 514.534 > <PUBCHEM_SHAPE_VOLUME> 180.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004433 (6,10-Dimethylundecan-2-one)
