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Showing structure for CHEM018478: Isamoltan
127404 -OEChem-10091913283D 42 43 0 1 0 0 0 0 0999 V2000 -0.3042 0.9514 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 0.9864 2.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.6855 -0.6625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -1.3584 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4397 1.5914 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5008 0.2941 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -0.4160 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 1.9996 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 -0.9102 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 0.0578 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 1.0467 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 -0.0951 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 2.3113 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.0287 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -2.4908 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -1.6853 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 2.4350 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 1.2938 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -3.5420 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -3.0323 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 2.2463 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -0.0606 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -0.5499 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -1.2435 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 1.4592 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 2.4365 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 2.7781 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -1.6279 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -0.0888 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.4302 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.4055 -3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -0.7580 -3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 0.8810 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 1.7464 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 3.2276 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -0.8341 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 -2.4756 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -0.9879 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 3.4198 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 1.3908 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -4.5632 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -3.5892 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 34 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 127404 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 135 69 13 126 79 51 2 35 86 136 71 157 148 153 58 115 61 116 65 164 45 78 49 83 66 44 125 80 89 165 103 112 106 50 151 132 52 42 32 88 12 160 99 82 17 118 11 39 143 41 129 149 90 144 138 64 67 117 10 131 76 56 85 46 74 87 142 159 137 92 4 54 70 53 98 73 145 123 9 122 130 169 101 81 128 25 147 33 162 166 119 108 97 120 27 63 110 163 94 16 7 55 102 68 43 134 31 22 109 72 57 158 168 140 111 24 20 59 146 150 107 15 28 3 62 114 121 124 133 105 37 77 96 100 36 38 18 170 21 155 19 141 95 14 5 47 113 26 6 8 23 84 34 91 93 127 29 30 152 156 139 75 154 104 161 60 48 167 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 11 0.08 12 -0.02 13 -0.15 14 -0.15 15 -0.3 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 25 0.36 3 -0.9 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 0.28 6 0.27 7 0.27 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 cation 3 7 9 10 hydrophobe 5 4 15 16 19 20 rings 6 11 12 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001F1AC00000001 > <PUBCHEM_MMFF94_ENERGY> 51.1803 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.673 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17550158784946119251 11370993 70 18262521390550497534 11582403 64 16331804307798134697 11640471 11 17095515232033191468 12202030 40 17986964148412881024 12363563 72 17131278952598236852 12714826 92 18123781822207797350 133893 2 17393599186732974041 14022347 108 17898566742408773403 14181834 199 17326008929966023981 14251740 79 17982185417924116686 14817 1 12268788241120724930 15415430 2 18341891896232564777 15463212 79 17894354401814529964 15475509 35 13899899082884049157 15664445 248 17107074621166904693 16752209 62 18187074092342695991 18336668 15 17541358164864954626 20645476 183 17385722482662277547 21285901 2 17838597209308406775 21330990 113 18120689935528389243 21781051 124 18186799167597495307 22907989 373 18114760320616671247 23526113 38 17988350563782319968 23557571 272 18119803870516106984 23559900 14 18197472178555514928 2748010 2 18053938738723874515 5262128 65 17417801808171060800 576247 118 17467089856432910107 7364860 26 17692494881656231657 81228 2 18120929770696892739 9709674 26 18128802213453208024 > <PUBCHEM_SHAPE_MULTIPOLES> 389.89 6.06 3.51 2.34 4.97 2.98 -0.02 -1.66 4.37 -2.79 -0.78 2.25 -0.63 1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 811.013 > <PUBCHEM_SHAPE_VOLUME> 223.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018478: Isamoltan
