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Showing structure for BMDB0096108 (2-Methyl-4-heptanone)
69378 -OEChem-12272223103D 25 24 0 0 0 0 0 0 0999 V2000 -0.2929 -1.2609 0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 -0.0916 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.7340 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.0953 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 0.6023 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -0.8473 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 0.7962 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.2729 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 0.4356 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -0.8275 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 1.2615 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 1.4919 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 0.8754 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 1.5195 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.4015 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.5768 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -0.1600 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 1.5391 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 1.3306 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 0.1960 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.5466 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -1.2089 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 1.3596 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.2087 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 0.6882 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69378 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 25 3 22 16 23 10 19 6 24 17 21 20 4 11 15 14 9 2 13 12 7 18 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 3 0.06 4 0.45 5 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 9 hydrophobe 3 2 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00010F0200000001 > <PUBCHEM_MMFF94_ENERGY> 4.3571 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18272651263875143104 14325111 11 18187362134092079385 14390081 3 18113334189616340421 15310529 11 17275386469292769869 15775835 57 17748821921232302441 18186145 218 18337116678588906037 18342897 14 12685090393533291532 20201158 50 18272937128403291390 20281407 28 15195562399258677447 20645477 70 17846219895526565631 21293036 1 18408602578246578989 22485316 2 16272200882415761845 23402539 116 18335689564167568308 23402655 69 18131066009411309469 23552333 60 16200434641679215406 29004967 10 17561367279129679018 3248919 1 18060142033067091947 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 6.26 1.03 0.89 2.93 0.12 -0.02 -0.86 -1.48 -0.49 -0.05 -0.04 0.2 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 323.335 > <PUBCHEM_SHAPE_VOLUME> 116.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096108 (2-Methyl-4-heptanone)
