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Showing structure for BMDB0096045 (Caproylcholine)
193513 -OEChem-09042100463D 38 37 0 0 0 0 0 0 0999 V2000 -0.4786 0.4708 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.5766 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 0.1616 -0.0252 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8561 0.8500 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -0.7653 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 1.1798 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -0.6871 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -0.1857 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -0.3371 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 0.5324 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 0.4894 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -0.3192 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.3542 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 0.5413 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 1.5086 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 1.4819 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 -1.0845 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -1.6512 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 -0.2040 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 1.8263 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 0.6403 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2300 1.7639 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -0.0615 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 -1.5613 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -1.0270 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.7869 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -0.8437 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -1.0572 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 -0.9270 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 1.1014 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 1.2600 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 1.1847 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 1.0663 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -0.9080 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -1.0280 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 1.2378 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 1.1221 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8179 -0.0881 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 193513 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 106 143 103 105 63 44 120 85 110 145 37 77 122 132 16 114 12 84 48 135 144 28 96 10 32 22 149 142 64 46 90 124 111 26 75 87 127 30 88 66 47 136 117 23 24 33 128 15 116 65 35 102 29 126 25 7 81 74 93 141 68 83 51 113 5 50 80 54 13 146 19 4 101 140 62 36 39 78 115 109 76 3 89 2 55 67 121 82 112 70 79 17 20 71 130 119 100 131 18 61 97 14 95 104 69 38 58 98 139 133 40 123 8 94 42 9 137 99 148 134 91 41 31 53 108 147 73 72 34 125 43 52 27 129 11 6 49 45 57 86 56 92 107 59 138 21 118 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 11 0.06 13 0.66 2 -0.57 3 -1.01 4 0.5 5 0.5 6 0.5 7 0.5 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 14 hydrophobe 1 2 acceptor 1 3 cation 4 9 10 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0002F3E900000001 > <PUBCHEM_MMFF94_ENERGY> 25.3513 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18202001036568514873 11287383 113 17894635881065173880 11315181 36 17749112218588862161 12091667 2 18342458148910192240 12815109 37 9511461121989603472 13288520 33 17561078138279845463 13533116 47 17385714757018257024 14123238 8 15913609462793923060 1420 363 18334582343173657674 14251718 22 17846497050008502742 14251731 8 11455892451260567850 14251764 46 14923946747619968041 17834072 33 17988922301602760444 17834076 25 13262397760815188684 187816 3 17203611488888399178 19489759 90 14923940154544455997 20645477 70 17845941715444054630 20767249 13 9223229650489388440 20767249 213 18040436612050601068 220451 1 17561368383295210742 23402539 116 18202559583621496700 23402655 69 18201154356611825429 23536379 177 15482676766960993666 300161 21 17821722806687653355 366044 4 18411136944275465074 42788 4 18410575089496200840 4463277 17 18411419510168587624 7062679 117 18202279246932653327 8209 1 18342175562027620836 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 16.05 1.08 0.83 15.08 0.08 0.04 -2.58 0.51 -0.67 -0.01 -1 0.16 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 495.899 > <PUBCHEM_SHAPE_VOLUME> 175.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096045 (Caproylcholine)
