65267491 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 16 7 7 7 7 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 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 17 5 10 6 7 10 10 15 9 26 27 15 8 18 19 9 20 21 11 12 22 23 13 24 14 25 16 28 16 29 17 30 31 32 33 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 2.6813 0.4703 1.3991 1.6302 3.283 -0.6166 0.5926 -1.8079 1.4909 1.3945 -2.7724 -1.9574 -3.8867 -3.0714 2.4765 -4.0361 2.7301 -0.3057 -0.8914 -0.3983 0.932 2.4849 1.0655 -2.6744 -1.222 2.0616 2.2666 -4.6386 -3.1892 -4.904 2.7058 3.71 1.9741 -0.0878 -0.8627 1.3578 -4.3711 1.4588 -0.6637 -2.1618 -0.0819 -3.0733 0.1543 -0.922 1.3024 -0.3776 1.8468 2.0424 1.0067 3.4327 -0.0193 -1.6126 -2.6271 -2.0802 -2.6356 -3.2206 -2.0023 1.9719 -4.2529 -4.9538 -1.0316 2.9247 1.4307 4.1051 3.5203 3.7754 1.0806 -0.2973 -0.5584 0.1856 0.8645 -1.2314 0.3629 -0.5481 -0.4631 -0.0288 0.0084 -0.4657 0.6473 0.1731 -0.0221 0.7296 -0.437 -2.0649 -1.7113 0.441 1.4021 -0.6021 -1.4621 -0.053 -0.9024 1.1014 -0.3567 1.0791 0.2352 1.2262 0.4266 -0.9169 -1.1507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E3E72300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.9842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18342461395984680441 11680986 33 18050557452711065573 12173636 292 18124310772835970292 12633257 1 17967243183218767129 12788726 201 17549812730561668118 13140716 1 18412538842680018776 14223421 5 18335986389610498247 14648413 74 18266459806709518371 15309172 13 18263920106331549668 15775835 57 18201158861848233985 15906896 17 17767683124379691622 16945 1 18337946805546419167 1741750 31 17980478181134960232 17804303 29 17831030035420917103 17841504 4 18121504557469645471 18785283 64 18335990817711536434 20097449 115 17835237844491996046 201361 129 18341899579923626753 20510252 161 17981895451311550387 20671657 1 18341339885629346887 20681677 76 18264483989015658301 20739085 24 18336259043014670136 21041028 32 17907580220546673230 21524375 3 18129942406889567871 21731228 192 18338231690753588456 2255824 54 18411985736870735174 23419403 2 8338368303324105668 23526113 38 17983051970388653382 23557571 272 17333665267591278604 23559900 14 18265894666676333947 2637199 183 18262531410862484788 2748010 2 17762035658880812356 305870 269 18413384332666860582 3091708 16 9332302307671402306 31174 14 18263933137805521271 4175511 71 17908146477672495783 43471831 8 18338516442938253327 458136 41 18338536208134831643 474 4 18411134766331205729 49207404 50 18263375814079929521 6049 1 17897729764946248669 633830 44 18272658990505660301 6442390 28 18123206841734468779 7097593 13 18267582412402948779 7364860 26 18340770321326238215 81228 2 17405693165866521482 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 333.78 6.42 4.04 0.96 4.41 2.94 0.02 -3.61 1.84 -4.45 -0.32 -0.08 -0.01 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 680.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 108 110 42 126 112 152 161 189 123 169 143 106 176 157 192 117 80 175 166 99 140 71 96 69 125 148 59 122 133 79 162 179 177 137 171 95 182 61 141 75 68 119 128 135 53 54 94 64 159 41 84 181 170 147 32 27 88 156 66 43 158 132 136 102 39 37 131 101 38 138 87 121 116 90 91 120 186 73 173 145 163 76 165 107 180 111 124 98 92 30 78 164 86 115 139 89 174 146 178 36 144 35 153 45 185 46 28 65 118 67 127 134 172 105 83 33 8 130 150 56 19 109 77 168 70 18 63 104 184 85 11 48 12 14 82 151 81 51 142 34 191 149 29 17 187 10 58 40 129 160 188 24 114 25 9 74 21 3 47 50 183 44 155 22 26 15 113 193 62 154 20 16 5 52 190 13 103 23 7 55 60 31 167 4 93 6 100 72 49 2 57 97 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 0.18 10 0.46 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.34 16 -0.15 17 0.18 2 -0.82 24 0.15 25 0.15 26 0.36 27 0.36 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.99 5 -0.51 6 0.51 7 0.37 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 4 cation 1 4 donor 3 2 3 10 cation 3 3 5 15 cation 5 1 3 5 10 15 rings 6 8 11 12 13 14 16 rings 17 0 0 0 0 0 0 0 1 1