70176060 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 59 60 61 8 8 7 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 30 31 31 32 13 17 10 11 39 13 14 42 12 44 45 17 19 50 28 32 9 11 12 33 10 34 35 13 36 37 38 40 41 15 17 43 16 46 47 18 48 49 20 21 22 23 24 51 25 52 26 53 29 54 27 55 27 56 28 30 57 29 58 31 59 32 60 61 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 9 11 12 33 1 1 10 3 9 13 36 1 1 14 4 17 15 43 2 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 59 60 61 3.0497 -0.538 5.0165 1.8286 8.084 -1.6981 -7.0035 6.032 4.5501 3.9347 6.0386 6.683 2.9048 0.7095 0.9755 0.9982 -0.5676 1.1298 -3.046 2.3936 -0.0125 -4.0673 -3.3581 2.5151 0.1089 -5.4068 1.3727 -5.731 -4.6899 -6.4544 -7.7667 -7.9854 6.5508 4.1082 4.4261 3.4823 5.7651 7.0098 4.7008 6.6055 6.1704 1.8214 0.5994 8.5818 8.5143 1.9299 0.2108 1.8191 0.0849 -1.564 3.2908 -1.0023 -3.8256 -2.6304 3.499 -0.7805 1.4671 -4.9094 -6.2534 -8.5888 -8.9905 -1.9472 -1.8212 -3.0979 -1.4939 -0.2514 -0.676 -1.1817 -1.5718 -1.5952 -2.6144 -2.0429 -0.2127 -1.997 -0.8277 0.6779 1.5074 -1.177 2.9971 -0.8 3.5856 3.7861 -0.2438 -1.4768 4.9633 5.1637 -0.3634 5.7523 -1.049 -1.5956 0.187 0.0518 -0.6357 -2.3165 -0.5974 -1.9038 -3.4547 -1.2381 -2.446 -3.2994 0.0926 0.549 -1.5822 -1.2568 -0.9318 0.6523 0.8218 1.1026 1.1581 1.3174 -0.1742 2.9806 3.3386 0.2875 -1.9362 5.4216 5.7781 6.825 -2.1299 0.7243 0.4711 -0.773 -1.9894 1.1268 -0.7481 -0.0599 0.5155 -0.5566 1.1074 0.7115 1.0773 0.1222 -0.7329 0.9029 -0.7708 -0.6859 -0.8472 0.4488 0.0816 0.2522 -0.1443 0.2046 0.1181 -0.9092 1.0283 0.0229 -0.0637 -0.5015 -0.1112 0.688 1.4334 -1.2521 -0.8226 0.3539 1.3331 0.9711 2.1215 0.6596 -1.426 -1.035 -1.6946 1.9525 0.3046 0.9525 -1.691 1.0881 0.7065 -1.3714 -1.5104 1.0887 1.0268 -1.4312 0.3058 0.1511 -1.8282 1.6819 -0.0147 -0.1688 -0.2529 2.3562 -2.1761 -1.3906 0.739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ECD3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194402423716513711 102385 1 17906733957271156319 10411042 1 18339364054670672518 11456790 92 18187661172092416857 12166972 35 18201998824707882723 12516196 113 18410292484563854878 12660671 118 18128553706593228052 12788726 201 18189617147153621882 12857493 111 18410290294357783485 13008946 113 17970634219293381460 13383668 251 18267005340565338219 13590594 115 18340206289357634345 13835254 42 18267022744110360334 14394314 77 18193561069281635073 14849402 71 18337958986300913481 15021287 119 18272365365920940159 15183329 4 16732991877442994223 15198563 99 18194970643130304948 15400415 2 17474388458011891281 15419008 47 18040991821966774397 15439362 3 18194398016378344264 15840311 113 17417805184025639050 15849732 13 18060697282250225031 15927050 60 17763747985617716300 16992787 43 18339080505974415860 18365409 1 17688603662197332141 19301679 30 18194398884299737850 20238998 120 18411698768763091936 21049683 271 18260274070298271644 2132832 1 18130799932066441881 21344244 181 8358260376095105640 23559900 14 18408882967192903403 23576562 1 18340761650373025751 24771293 8 18130791148678706674 24771750 20 18046357593508491964 249057 25 17775294880997728515 249057 3 18341609331110108511 3534868 343 18191320290638978790 3882209 13 18341612594837055753 394071 54 18272933847401939314 4046055 4 18122076312053341604 4144715 1 18115028636272672321 4408954 87 16765098527808016241 5385378 56 18268151053056668777 6004065 56 18410574006732445275 6371380 46 18113615690795852619 9962374 69 18340198700683516887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.9 19.93 6.15 1.18 16.75 14.59 0.08 -15.73 -1.64 -9.12 0 0.38 -0.68 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 198 193 212 21 146 35 79 52 119 158 106 96 194 140 113 216 45 63 160 121 71 72 99 201 138 125 187 80 149 226 53 174 34 90 123 89 155 92 61 30 147 32 56 220 91 214 168 225 78 230 151 228 51 148 204 118 95 162 165 141 73 152 67 65 173 161 143 181 85 93 112 57 29 142 139 137 107 41 206 58 166 170 24 98 97 189 171 157 110 203 188 11 224 177 26 25 9 88 136 133 55 213 159 101 217 144 40 105 124 132 163 104 202 108 200 195 76 183 23 8 54 164 77 127 42 64 175 60 14 114 120 103 13 131 28 84 219 192 4 75 191 211 44 12 150 116 2 180 102 87 109 205 208 81 94 221 50 82 156 68 134 227 69 115 47 33 18 184 100 231 15 20 167 130 229 46 179 182 6 49 215 126 16 197 153 196 86 178 135 172 129 185 176 7 70 232 186 111 38 145 37 83 117 207 5 10 62 36 190 122 154 128 22 209 3 222 199 59 169 223 218 43 210 19 27 66 74 39 31 17 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.33 11 0.27 12 0.27 13 0.57 14 0.36 16 0.14 17 0.57 18 -0.14 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 0.31 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 0.16 39 0.36 4 -0.73 42 0.37 44 0.36 45 0.36 5 -0.99 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 3 8 9 10 11 rings 6 18 20 21 24 25 27 rings 6 19 22 23 26 28 29 rings 6 7 26 28 30 31 32 rings 32 3 3 0 0 0 0 0 1 6