22200194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 19 20 21 21 22 22 23 23 24 25 25 26 26 26 27 30 30 30 31 31 31 32 32 32 20 24 17 19 27 18 29 32 28 29 12 13 16 14 15 17 18 20 43 28 30 31 14 33 34 15 35 36 37 38 39 40 18 41 42 19 23 21 22 29 24 26 25 44 28 27 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 3.0454 -5.3444 -7.1164 0.4098 2.9297 6.1862 4.5567 -2.0376 -4.4751 1.4534 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0.4138 1.8142 0.4384 0.3553 1.1053 -0.3111 -2.0667 -0.4229 1.3235 -1.888 -1.0007 -0.3364 -2.097 -0.2479 2.2384 0.3245 0.2739 1.7837 0.4275 -1.9409 1.1904 -0.5638 0.5484 1.8895 1.927 2.6236 0.2859 -0.1666 1.4896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0152BF8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17988071305472983757 10411042 1 18268711603019488326 10533779 47 18334588928033925403 11505856 67 16464467326741899836 117089 54 17977107860480412026 12342043 65 18187360991762907772 12616971 3 17704066300497696381 13533116 47 18409449202131433768 13540713 5 17558815411684309494 13617811 41 16443348658845309334 13673619 4 18260270711739029292 13782708 43 18187643574551088599 14216079 64 18187366497995643095 14347424 109 18343582949416307080 15131766 46 17771054188518788713 15352257 5 17749392529308234571 15419008 47 18040992947486096125 15475509 35 18041271076941446746 15840311 113 17131551739278503696 19301679 30 18055637205760284662 19315958 150 18262242225886377009 20505436 4 17629761429959400092 20812841 46 18411704279485012667 21130935 74 18337675325766143435 21150785 3 12973607750815159671 21344244 78 17560798793480404448 21781051 124 16153723032966698011 21792934 111 18335419076493161173 21792938 131 17023172769788804627 21987483 16 18197214965949564459 22956985 138 15432533448860631720 23559900 14 18040433287260780276 249057 25 17417826045341341249 3383291 50 17676491688041760283 397830 11 18044380663338733497 4073 2 18189899909829152474 439807 62 17604152528100046010 5104073 3 18341328894776836288 59755656 215 17240481399634234611 68570916 9 17916582180716741287 86090 222 17603304847674128418 8863177 126 18333735723647580350 9831232 110 17676491661333296851 9962374 69 18341603837240191182 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.25 25.34 3.88 1.45 45.29 2.29 -0.26 -13.28 -4.83 -12.2 -1.37 0.43 -0.29 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.459 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 206 160 116 127 150 151 100 140 167 181 64 57 192 95 134 120 157 39 84 166 188 189 74 202 76 121 138 171 112 37 117 69 142 170 178 129 194 204 28 23 191 103 200 47 73 156 55 183 80 136 203 205 168 51 83 179 20 176 126 133 78 163 17 139 93 184 209 35 114 106 77 8 89 71 105 165 52 75 169 153 124 34 185 145 49 61 193 43 159 155 147 152 148 70 177 118 198 50 122 22 174 79 107 87 82 187 128 207 164 97 195 131 115 135 29 109 59 42 102 14 67 81 180 199 25 111 125 63 91 208 85 21 172 72 119 132 182 101 108 123 149 36 68 196 137 110 92 94 197 16 12 62 90 154 27 190 13 48 175 143 65 96 18 161 38 146 113 40 158 144 162 32 26 19 99 141 173 7 46 44 104 201 5 31 33 88 186 58 56 24 54 53 86 4 98 3 11 41 60 130 10 9 15 2 30 6 66 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 -0.49 11 -0.66 12 0.27 13 0.27 14 0.3 15 0.3 16 0.33 17 0.71 18 0.57 19 0.05 2 -0.57 20 0.1 21 -0.09 22 -0.18 23 -0.15 24 -0.05 25 -0.15 26 0.18 27 -0.01 28 0.71 29 0.81 3 -0.28 30 0.3 31 0.3 32 0.28 4 -0.57 43 0.37 44 0.15 45 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 1 20 21 22 24 rings 5 3 19 23 25 27 rings 6 8 9 12 13 14 15 rings 32 0 0 0 0 0 0 0 1 5