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Showing structure for CHEM059326: Sildenafil coupled
850135 -OEChem-09182613313D 46 47 0 0 0 0 0 0 0999 V2000 -1.8667 -1.2154 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 2.1669 -0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 3.3546 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.6782 -0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 -0.5632 -0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.0641 -0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 2.4604 1.9541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.9691 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -2.3151 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 0.0068 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 1.0665 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -3.3951 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -4.7690 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 1.4522 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 2.3351 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 0.9789 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 0.5977 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -0.4852 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.3319 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 -0.8341 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 0.9830 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 -0.0999 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 -1.2632 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -1.4387 3.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -2.5976 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -2.3019 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -3.1200 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -3.4442 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.0139 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -5.5085 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -5.0904 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -4.7616 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 1.5189 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 2.4462 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 0.9580 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 2.1758 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.6805 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 3.3423 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 1.6819 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 1.5533 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -0.3729 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -2.1104 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 -0.3407 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -0.6029 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -2.3499 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.4965 4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 850135 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 105 150 73 127 171 145 156 149 53 159 13 152 37 203 186 104 135 4 158 114 56 193 175 99 141 21 197 178 173 5 84 179 140 151 89 181 95 11 35 196 142 131 25 31 43 86 205 17 166 174 69 147 176 134 190 161 100 201 81 72 38 122 192 125 124 83 64 120 154 36 111 138 157 116 3 148 91 28 172 184 160 103 66 204 165 80 20 94 97 74 118 58 78 54 112 15 188 167 109 164 137 92 47 189 107 117 198 170 106 57 46 76 96 180 70 200 50 155 144 6 162 62 71 55 187 40 82 185 121 79 194 39 87 18 60 128 61 207 153 45 30 49 202 177 110 7 143 146 115 168 139 16 182 88 24 98 199 27 85 191 65 163 26 44 63 10 68 34 51 23 136 113 108 133 101 41 2 129 8 52 119 206 29 169 19 67 195 102 123 93 22 126 183 32 9 12 130 14 48 75 59 42 77 33 132 90 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.06 11 -0.24 14 0.26 15 0.71 16 0.54 17 0.09 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 29 0.37 3 -0.57 36 0.15 37 0.15 38 0.37 39 0.37 4 0.31 40 0.15 41 0.15 5 -0.71 6 -0.49 7 -0.8 8 0.11 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 4 5 8 10 11 rings 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 7 > <PUBCHEM_CONFORMER_ID> 000CF8D700000001 > <PUBCHEM_MMFF94_ENERGY> 69.6592 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.688 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18408611374128617917 10906281 52 18188225259194371388 11582403 64 17181872026430641917 12236239 1 16271932639790483629 12363563 72 17981896241391010623 12553582 1 17837227986297759014 13140716 1 18127960013389793612 13402501 40 18334013912541227877 13533116 47 18272650122215500981 13911987 19 18267327437891198950 14251757 17 18334856070282443937 14659021 117 16824745856366893542 14844126 61 16609425182995454066 14866123 147 16756065957901179927 15375358 24 18260830414343701071 15635459 17 18408889524853479799 18219364 16 18269567193936155658 19049666 15 18262805060065461901 19930381 70 18339640015184162623 200 152 17846777429747726821 20600515 1 17022902388701952588 20645477 70 18201719505293272806 20832881 197 17831584176248357463 21285901 2 17968374542234634957 23526113 38 18261115123589080251 23559900 14 18261388914700558428 238 59 18341052998846429338 469060 322 16249125796797526978 495365 180 18199454623114854321 57527295 17 18192718843253211815 59554788 281 16805604741989931939 70251023 43 17842854221783356582 81228 2 18042420035979120757 9709674 26 18261116266172031479 > <PUBCHEM_SHAPE_MULTIPOLES> 456.38 7.99 3.99 1.82 4.98 3.33 1.86 -1.15 -2.25 -4.57 -0.37 0.96 0.71 2.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 961.492 > <PUBCHEM_SHAPE_VOLUME> 256.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059326: Sildenafil coupled
