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Showing structure for CHEM011500: 1,3-Bis(1-Isocyanato-1-Methylethyl)Benzene
17719 -OEChem-10091912213D 34 34 0 0 0 0 0 0 0999 V2000 -3.5563 -2.1194 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 2.1172 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -0.1960 1.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 0.1917 1.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 0.8738 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -0.8749 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 0.4240 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.4211 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.0005 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 1.3239 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.0505 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -1.3244 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -2.0536 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.4259 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -0.4192 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.0044 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -1.1461 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.1428 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.0012 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 0.5517 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 2.2131 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 1.5925 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.7618 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 2.8920 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 2.4126 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -0.5509 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -2.2115 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -1.5962 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.7659 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -2.8928 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -2.4188 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 0.7481 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -0.7400 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0058 -3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17719 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 80 185 168 113 23 111 33 92 20 117 189 151 158 5 44 34 134 184 157 178 43 144 141 32 192 166 56 119 131 51 83 137 3 91 174 37 82 79 145 167 52 121 90 28 153 25 182 126 97 63 60 176 17 191 68 128 124 57 50 118 14 193 36 123 108 54 103 55 64 154 45 86 164 11 46 186 53 78 140 76 114 177 94 81 29 149 24 98 88 100 58 130 105 95 107 156 38 72 160 171 142 10 159 172 74 66 102 59 7 101 27 41 62 26 22 12 139 183 13 175 170 47 8 187 146 93 129 77 96 70 132 75 39 84 115 65 73 6 179 110 152 99 69 85 122 40 127 162 112 161 71 31 180 181 173 49 9 138 188 19 120 155 35 30 48 109 89 116 143 135 133 148 18 169 147 87 165 61 136 104 42 67 125 15 163 106 4 194 150 190 16 21 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.49 14 -0.15 15 -0.15 16 -0.15 17 0.79 18 0.79 19 0.15 2 -0.49 3 -0.55 32 0.15 33 0.15 34 0.15 4 -0.55 5 0.39 6 0.39 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 3 5 10 11 hydrophobe 3 6 12 13 hydrophobe 6 7 8 9 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000453700000002 > <PUBCHEM_MMFF94_ENERGY> 61.0406 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 16701724025658911601 11578080 2 17968086525912638173 12202030 40 17532920624370875754 12500047 106 18043810883880772637 12553582 1 15647341809594531957 12633257 1 18194683665856856696 12670545 47 18115018606785505628 12932764 1 17822854165255381594 13083527 12 17826512468385515117 13294875 104 16255341752773437097 13380535 21 15698006257430436924 13583140 156 18341325621932135117 13693222 15 18341899618815826315 14178342 30 17313107449235308139 14181834 199 15720529830466786838 14289901 80 18410856581114626442 14787075 74 18050848015743304353 16945 1 18194401082778583181 17834072 14 16443613718382901503 18175812 5 18410856525280051479 20361792 2 16081376236757331943 20653085 51 10807934890304221943 21524375 3 15697707121548198695 21731516 1 15647059239411716783 21756936 100 18127121108184155952 21864079 5 15770060540048573384 22959321 28 17988922296859582216 23419403 2 16534226902616789054 23493267 7 17844539815725509370 23557571 272 18271540757473935289 23559900 14 18341328877522769530 25 1 13614257995836905284 3286 77 18334011675396296090 3797600 57 18129101289342833880 458136 41 15841291305753503263 6338986 31 15791724226277617763 81228 2 15575826197511471853 9882013 296 18338797939104677969 > <PUBCHEM_SHAPE_MULTIPOLES> 348.73 6.56 1.95 1.79 0 0.01 0.96 0 -1.86 0 -0.74 0 -0.01 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.287 > <PUBCHEM_SHAPE_VOLUME> 195.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011500: 1,3-Bis(1-Isocyanato-1-Methylethyl)Benzene
