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Showing structure for FDB015076 (Heptyl octanoate)
61342 -OEChem-09042107303D 47 46 0 0 0 0 0 0 0999 V2000 2.8359 0.9134 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -0.1256 -1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -2.0742 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -2.3883 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 2.1999 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 2.2634 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -1.7258 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -2.7042 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 2.2561 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.2340 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -1.3794 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -2.9853 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 2.1515 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 2.3717 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -0.1498 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 -3.2665 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 2.4090 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -2.9363 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -1.2367 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -1.5302 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -3.2400 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 1.2755 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 3.0350 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 1.4222 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 3.1806 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -0.8909 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -2.5807 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -3.5722 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -1.8575 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 1.4339 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 3.1937 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 1.2963 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 3.0479 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -2.2184 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -1.2077 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -3.8453 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -2.1253 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 2.2458 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 2.9580 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 3.2903 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 1.5322 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -4.1398 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 -2.4101 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -3.4662 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 1.4917 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 2.5047 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 3.2598 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61342 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 68 84 1 20 8 102 70 95 106 38 28 108 6 51 55 2 75 49 7 105 41 47 63 9 72 107 89 100 50 69 80 10 12 32 57 74 115 59 25 43 14 111 34 99 56 94 48 93 88 112 45 16 30 71 77 109 54 21 76 91 82 33 85 44 35 110 53 92 23 98 27 103 13 58 83 31 97 46 52 61 62 65 29 73 37 114 117 36 104 39 17 26 5 96 19 79 40 18 64 81 42 4 67 86 22 11 66 101 24 15 116 90 118 60 78 113 87 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 11 0.06 13 0.28 15 0.66 2 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 3 3 7 11 hydrophobe 3 4 8 12 hydrophobe 5 5 6 9 10 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000EF9E00000003 > <PUBCHEM_MMFF94_ENERGY> -1.092 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.462 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18269835328618299136 104564 63 18266181810355565678 116883 192 18196095662373139924 12788726 201 18049442848494514408 14117953 113 17545590168140322517 14178342 30 18266726064649553592 14251717 144 18120092771338343617 14681490 219 17979910841967562375 15210252 30 17535743340927842149 17093844 170 17833538373061551737 19734167 9 17984107466774582378 20621476 13 17183052550000392029 20621476 7 18265069079509692555 20645477 70 17970915457429796225 20765182 20 17903951901316509241 21304303 94 18052282625420859004 23558518 356 18263086685276649476 2803657 2 17974535093095373214 3014063 31 18194394722464995183 3052486 1 18261946431994999912 338550 245 18334583477361768853 44154327 71 18120938304517276171 6438718 38 18130775750931034311 8199 65 17976259041333349896 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 7.83 5.38 1.05 3.61 1.85 -0.04 -1.54 -0.03 5.86 -0.43 -0.13 0.22 -1.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 616.539 > <PUBCHEM_SHAPE_VOLUME> 215.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015076 (Heptyl octanoate)
