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Showing structure for CHEM043365: terbutrynsulfoxide
101593708 -OEChem-10101915023D 36 36 0 1 0 0 0 0 0999 V2000 0.3762 -2.8689 -0.4930 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.0534 -3.3232 -0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 1.5488 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 1.5300 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -0.4951 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 1.4316 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -0.5633 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 0.9416 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.0812 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 0.2523 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 2.0379 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 0.8310 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 0.7673 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.1267 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 0.7488 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 1.7391 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -3.3699 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.6820 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -0.3906 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 0.3457 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -1.0051 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.0135 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 0.9146 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1952 1.6257 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 2.7920 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 2.5573 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 2.5502 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 2.4356 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 0.2191 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 0.0092 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 2.4834 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 2.2745 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 1.2213 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -4.4602 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -2.9408 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -3.0365 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101593708 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 48 59 213 51 117 178 184 160 17 150 162 38 215 208 128 80 177 140 158 70 56 193 146 167 142 95 194 192 139 171 26 191 68 133 23 74 138 3 71 43 207 108 46 182 188 113 134 218 161 126 189 170 163 143 201 196 145 90 206 130 153 148 112 216 53 127 60 49 82 11 159 174 151 203 114 101 67 175 205 165 64 25 180 220 93 92 96 179 199 104 154 200 214 123 10 72 14 197 77 135 84 186 166 9 88 42 217 18 99 172 39 211 169 187 219 176 12 100 1 164 144 20 122 44 141 33 149 41 94 116 73 45 22 50 221 111 124 156 91 87 66 210 131 79 202 103 76 195 98 7 147 24 83 52 21 63 69 137 106 57 89 55 105 125 115 222 107 168 209 110 58 40 121 173 119 13 35 97 198 181 28 185 102 31 129 6 120 16 65 204 152 8 27 34 109 30 36 86 37 212 81 62 132 54 78 136 155 85 4 75 15 118 29 157 183 32 190 47 61 5 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.24 12 0.72 13 0.72 14 0.68 15 0.37 17 0.19 2 -0.5 27 0.4 28 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.87 7 -0.62 8 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 donor 1 6 donor 4 3 4 5 12 cation 4 4 6 7 13 cation 4 8 9 10 11 hydrophobe 6 4 5 7 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 9 > <PUBCHEM_CONFORMER_ID> 060E326C00000002 > <PUBCHEM_MMFF94_ENERGY> 50.7446 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.565 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18266470805878203017 10922049 32 18410582790251197842 12532896 13 18410296947440687222 12553582 1 17402903219677974151 12592029 89 18335985264281672458 12788726 201 17903910407680043354 13052359 8 18264485264193819986 13380535 76 18343584066434721766 13583140 156 17168695448707171856 14790565 3 18411428306024960592 15042514 8 18265337390100384642 15309172 13 18410578404810273681 16945 1 18410573946739507533 18222031 100 8141798340091344264 19591789 44 18410578374972498750 204376 136 18409732880484447956 20645476 183 18043548289875733708 20645477 56 18338797931317168300 20645477 70 18196933275759453661 21160774 45 18266457805550385087 21499 59 18410852153082705805 21524375 3 18342455971578070676 22224240 67 18270129023404162577 2255824 54 18124876755168359647 23402539 116 18202278117673018740 23419403 2 17683566919963380978 23557571 272 17910689970934251428 23558518 356 17903913701888154640 23559900 14 17904757782745837579 23598291 2 17843954854650317141 2748010 2 18337973228148625519 305870 269 18410010992264181133 3071541 37 18263932046599063004 3091708 16 9192971094466512234 33824 294 18338240362656581859 366044 4 18411418431825711296 3759504 43 18188213212227285026 474229 33 18338238279375994611 5104073 3 18119543037848690409 53917941 68 18269253811631851780 54173680 148 17979071914020490974 58779409 54 18053652852963613078 6138700 20 18195535779802451758 633830 44 18272375230738307868 7364860 26 18123753058389621290 81228 2 17689705785206531562 81539 233 18261674774949498340 8272917 22 18197782090199123837 > <PUBCHEM_SHAPE_MULTIPOLES> 322.93 7.61 3.51 0.89 3.73 4.23 -0.02 -7.37 -0.32 1.21 -0.3 -0.57 0.28 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.632 > <PUBCHEM_SHAPE_VOLUME> 197.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043365: terbutrynsulfoxide
