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Showing structure for CHEM039496: 17-HDoHE
20839260 -OEChem-10101911183D 57 56 0 1 0 0 0 0 0999 V2000 -3.2146 0.4742 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 1.8326 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 1.5016 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -0.9462 0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4741 -1.5087 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -0.9783 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -1.4911 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6442 -0.2492 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 4.1638 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8885 0.2896 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 2.0528 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 -1.7509 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -2.1618 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 3.7417 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 3.5153 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -3.8408 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 2.7036 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 0.5565 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -0.2471 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -2.4129 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -2.6612 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -3.1777 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -3.3297 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 1.6737 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 2.2501 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 -1.1678 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 -2.6031 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -1.2580 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 -1.2193 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 -1.3032 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 3.9082 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 5.2521 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 -0.0008 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 2.3974 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 2.3678 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2332 -0.3855 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6885 0.3291 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -2.1414 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -2.0298 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -2.3390 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 4.0550 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 4.2276 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 3.7458 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 2.4859 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -4.9211 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -3.6990 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 0.1318 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 0.2141 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 -2.2641 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -2.4647 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -3.3461 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -3.5260 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 0.6873 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 1.6508 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3317 2.3806 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5745 2.0572 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 0.8615 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 53 1 0 0 0 0 2 25 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 13 2 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 24 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 1 0 0 0 0 13 40 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20839260 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 57 141 74 139 34 84 99 94 29 23 136 178 157 162 118 21 168 2 187 77 20 150 148 8 10 193 144 114 198 11 164 100 97 113 78 149 37 188 80 194 79 14 58 39 196 110 50 184 30 165 36 26 49 86 96 89 122 16 47 69 15 170 87 76 169 153 5 53 130 138 55 159 124 117 179 7 142 126 132 19 181 66 186 60 201 88 197 131 125 62 107 154 128 151 32 108 59 160 134 195 172 13 183 90 192 167 25 67 133 143 180 68 155 176 129 191 48 190 177 33 95 41 63 121 135 200 24 40 103 17 75 109 106 70 145 163 3 147 43 64 4 199 85 82 120 65 171 127 72 73 119 152 27 101 31 146 46 83 166 98 137 105 71 111 51 81 22 112 93 158 56 52 102 38 185 61 9 116 42 6 44 12 156 140 115 189 104 161 174 91 28 123 54 35 182 18 92 175 173 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.68 10 0.14 11 0.28 12 0.28 13 -0.15 14 0.06 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 -0.29 2 -0.65 20 -0.29 21 -0.15 22 -0.29 23 -0.29 25 0.66 29 0.15 3 -0.57 30 0.15 33 0.15 4 0.42 40 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.4 57 0.5 6 -0.29 7 -0.29 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 2 3 25 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 6 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 013DFB5C00000001 > <PUBCHEM_MMFF94_ENERGY> 12.8433 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 12038231 1 17113815195019138318 12717326 120 14906746074294824045 12925494 130 18265331883683695355 13122387 1 17329427758794609726 1361 2 18410292545104165570 14117953 113 18412828002139049678 14725015 67 18335411328208284738 14784336 7 17843960579778263241 14849402 71 18410016533716232169 15400415 2 17833829752143838676 15483637 11 18049158869863203916 16120349 18 18410852149679340383 20580484 21 18410855448214892617 21344244 78 17971730209407041642 21585483 110 18336546122232475510 5312510 48 18411138056213130290 552612 73 18115018603166018901 57676310 18 18268993081933139529 6299153 45 18342183250351942737 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 17.98 6.02 0.78 32.33 2.18 0.03 0.44 -1.95 -8.01 -0.09 0.15 0.1 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 948.861 > <PUBCHEM_SHAPE_VOLUME> 301.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039496: 17-HDoHE
