12114390 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 8 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 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 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 12 13 13 14 15 15 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 30 31 32 32 32 11 19 14 18 28 18 7 8 13 7 9 10 14 10 11 12 33 34 35 15 18 36 37 16 38 17 16 39 40 20 21 22 41 42 23 43 24 44 26 27 25 45 25 46 47 29 48 30 49 32 50 51 31 52 31 53 54 55 56 57 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 2.7689 -3.8453 -0.5797 0.6254 -0.8675 -0.9504 -1.7134 0.4492 -1.4469 0.41 1.4797 -1.6608 -1.2054 -3.1451 1.1559 -0.2295 -3.9292 -0.3945 3.4628 -3.2669 -5.322 4.5126 -3.9972 -6.0523 -5.3899 4.2044 5.7964 0.5393 5.18 6.7719 6.4637 0.1758 -2.3888 -0.7304 1.2739 -2.0144 -2.4445 -2.2541 1.9165 -0.4455 2.7978 3.9312 -2.1848 -5.8676 -3.4813 -7.1369 -5.9586 3.2081 6.0482 1.3968 0.7926 4.9395 7.7714 7.2232 1.0112 -0.6933 -0.0987 -1.8994 -1.7584 2.8673 3.1158 -1.8746 -0.1239 -1.027 -1.507 0.9647 -0.4242 -2.2793 2.2868 -2.9394 -1.0989 -3.3068 -3.6578 -0.3447 2.8045 -1.5362 0.4332 -0.4201 -0.52 1.1357 0.2824 1.0603 0.8401 -0.9352 3.3443 1.7848 0.0097 1.3697 3.3538 0.6741 1.1317 0.0909 3.0604 2.174 -3.1586 -3.9152 -4.4929 -1.108 -2.4264 0.5143 -1.0169 1.7409 0.224 1.6071 1.1731 -1.9919 2.6851 4.3595 2.8435 -0.3133 2.1053 3.7128 3.9956 2.3478 0.2372 1.7273 -0.203 1.7485 0.2983 1.6827 0.9769 0.5746 2.5493 1.431 -0.0464 1.7925 -0.5379 0.9332 -0.8547 -1.1155 -0.0952 1.1492 -0.943 -1.045 -0.104 -0.6009 -2.0034 -1.0625 -2.0122 -0.6362 -0.247 -0.9569 -0.318 0.0714 0.0358 -2.4265 3.03 3.3642 1.8297 2.4841 1.0372 -0.6979 -1.3327 -1.7707 -1.7076 -1.3822 -1.0771 0.6217 -2.7432 -1.0698 -2.7586 -0.9104 -0.2136 -0.7908 -0.6317 -0.3454 0.3475 0.2838 -3.0339 -2.6044 -2.761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B8D9D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.2817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18268736960501038574 10675989 125 17828197697831513211 11445158 3 17978542997814957841 11513181 2 17630343947160725702 12156800 1 16958666750944841860 13165054 411 15435895703900413932 13402501 40 18259980474760282332 13911987 19 18343862212764850863 13947920 24 18336540525832202821 14068700 675 17632853135648282225 14117953 113 18410298017087920172 14739800 52 17458610190720159898 14767858 380 17846493729603611767 14840074 17 17704357679521109804 16067690 210 15574716915197393580 17492 54 18188479195130696293 17974551 9 9221499049046494237 18769570 83 17022900142391923413 19958102 18 18201168663696956806 20511986 3 18269265920030856234 20715895 44 18334010579952600516 20771845 165 18122047956690569105 21304303 64 18335709299996201281 21403212 168 12035724306599932827 21795232 40 18195798790097682604 22122407 14 16444211844624847468 23559900 14 17701816807646042752 25019877 29 17346051038344734278 2838139 119 18040988540347964054 3027735 51 18269840817565326260 3493558 16 17676774175612459271 508706 21 18265066738884150804 5265222 85 17181103639596919476 6036956 94 18266751362233962032 6371009 1 18272367543421795306 6669772 16 17699836625289703377 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.09 12.88 4.26 2.03 11.3 0.53 0.28 2.09 -4.54 0.82 -1.05 -2.17 1.29 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1369.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 104 68 74 163 14 176 154 146 135 139 36 61 125 103 91 84 153 49 20 160 119 81 82 140 137 126 38 144 110 98 27 123 117 53 165 77 134 129 7 115 72 34 151 93 133 97 105 111 120 128 48 141 90 92 2 147 6 159 26 118 169 76 122 109 161 167 51 101 130 25 85 9 138 108 175 173 58 79 80 112 86 142 96 148 66 157 145 23 40 32 136 87 39 106 171 11 56 174 94 107 162 114 88 124 35 127 116 21 78 71 83 89 12 113 143 45 52 28 67 131 55 59 30 121 57 47 75 15 69 3 158 102 152 8 149 172 150 37 50 73 166 44 62 41 164 63 54 132 99 70 10 5 33 18 168 22 170 155 13 29 31 43 17 100 64 65 95 156 24 46 19 60 16 42 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 -0.15 11 0.12 12 0.06 13 -0.18 14 0.57 15 -0.15 16 -0.15 17 0.09 18 0.66 19 0.42 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 -0.15 31 -0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 52 0.15 53 0.15 54 0.15 6 -0.18 7 -0.24 8 -0.2 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 10 rings 6 17 20 21 23 24 25 rings 6 22 26 27 29 30 31 rings 6 5 8 11 13 15 16 rings 32 0 0 0 0 0 0 0 1 1