59214856 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 13 18 7 10 12 47 12 13 19 7 8 29 30 12 31 9 32 33 14 15 11 16 13 17 21 34 22 35 20 36 23 37 19 25 26 23 38 24 40 24 41 39 42 27 43 28 44 28 45 46 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 2 6 12 31 3 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 -0.5877 -1.7735 -1.4754 -2.0214 -0.6329 0.0159 -1.4494 1.0092 2.4484 -2.81 -2.6186 -1.6772 -1.3165 3.2053 3.0228 -4.0745 -3.6918 0.7778 0.5708 -5.1479 4.5367 4.354 -4.9565 5.111 1.9477 1.572 2.9225 2.7391 0.2708 0.1369 -2.087 0.7704 0.907 2.7682 2.4428 -4.2447 -3.5724 -6.1333 -5.793 5.1259 4.8004 6.1474 2.0979 1.4394 3.8359 3.5087 -1.6316 -2.4519 0.9774 4.4906 3.3438 -1.8443 2.007 2.1074 1.937 1.8264 0.1914 -1.1565 3.3484 -1.7684 2.9796 0.5706 0.7641 -1.9317 -2.9033 -2.4928 -0.011 2.8771 0.468 -1.3589 1.6213 -3.5726 -2.7628 -3.8274 -3.4286 2.8583 1.1039 2.1762 1.0823 2.8226 3.9636 -0.332 1.8095 -2.9874 0.4341 -1.963 3.775 -0.5101 1.5413 -3.8862 -2.4547 -4.3434 -3.6346 5.2904 1.4633 -0.5292 0.1352 -1.746 -1.0429 0.7038 0.2685 -0.4647 -0.0283 -0.0962 0.2072 -0.5713 0.0752 0.1786 0.1681 0.0394 0.6464 0.5121 -0.8083 0.4787 0.582 0.5715 0.7821 0.7785 0.906 -1.7664 -0.0618 -1.3814 1.3476 1.3161 1.1597 -1.1107 -1.1044 0.0309 0.0153 -0.2028 0.8785 0.5814 1.1209 0.7438 0.7255 1.093 1.9344 -2.7997 0.2222 -2.1202 -0.4108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03878C0800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.9982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.811 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11445158 3 17536313992416716085 11513181 2 18130220454678088519 11578080 2 17169252755353141767 12422481 6 18409724036977818752 13140716 1 18267021854461448704 13402501 40 18340491161663746312 138480 1 18195529186478805010 14251757 5 17977120268792937148 14647877 51 18267585702368931446 14725015 67 18408319956677468778 14790565 3 18266745877154160041 15420108 30 18059860592983337487 19591789 44 18193836170252045451 19930381 70 18410012177854723963 20028762 73 17766847504412474343 20642791 35 18192998123907432739 20905425 154 18340494356771424087 21033648 29 17628072609614625248 21344244 246 18341321306329253791 22113638 7 17906450283439105284 23559900 14 18195522597523822974 23728640 28 17836365226225749042 238918 7 18341611564170777022 3027735 51 18412548708061726728 3178227 256 18049172360983059731 3298306 158 18411980282087994540 3411729 13 18341902887565467971 5171179 24 18198070183509596910 5265222 85 18194128640894303252 59755656 215 18409166575955989853 6004065 56 18054219106242522973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.49 8.94 6.2 1.21 0.75 0.19 -0.28 -3.14 2.44 -3.57 -1 -0.17 0.6 1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.05 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 140 190 93 63 132 174 195 73 127 37 31 130 82 143 43 172 196 20 26 179 173 16 122 110 54 136 147 22 59 39 58 161 116 171 25 6 80 77 114 4 142 186 108 112 99 88 76 78 129 84 113 201 163 10 193 12 199 192 135 36 8 53 71 91 28 137 102 13 62 115 19 124 67 47 121 40 141 29 70 148 207 138 206 11 164 33 158 189 146 145 139 41 111 208 30 101 9 7 180 194 119 154 74 89 98 117 209 15 104 75 23 35 56 42 61 60 181 120 90 160 97 44 52 3 204 14 151 32 133 21 128 69 177 65 103 45 72 162 38 178 200 2 17 50 34 175 125 18 159 166 155 46 197 51 27 152 94 185 184 5 144 106 105 187 86 118 167 203 182 150 68 92 202 66 126 157 156 64 85 81 165 168 134 198 131 109 191 49 183 123 169 176 79 107 48 83 149 95 96 188 153 87 100 24 205 55 170 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.08 11 0.05 12 0.66 13 0.33 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 7 0.34 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 12 anion 5 1 5 13 18 19 rings 6 10 11 16 17 20 23 rings 6 18 19 25 26 27 28 rings 6 9 14 15 21 22 24 rings 28 1 0 1 0 0 0 0 1 1