46780203 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 16 8 8 8 8 8 7 7 7 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 39 2 40 2 44 2 45 2 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 7 11 28 1 1 11 8 10 12 29 1 1 18 9 16 20 33 1 1 19 15 34 21 35 24 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 0.2262 1.9141 -2.4778 4.6859 4.3682 -4.9908 1.9866 -0.9645 -4.4473 0.9883 0.2456 1.5216 2.9984 1.8022 2.9758 -2.2479 4.0833 -3.3453 4.0449 -3.7845 5.3332 -3.67 -4.3041 6.4371 -4.0751 -4.7093 -4.5948 1.3756 0.117 -0.8829 2.0476 1.6058 -2.9578 3.7544 5.6559 -5.1704 -4.1154 5.4188 -3.2665 -4.4061 7.0415 7.0851 6.0649 -3.9806 -5.1142 -4.8408 -0.9114 2.9922 2.3285 1.6348 0.1766 -3.7779 0.944 1.7176 2.5665 0.6958 1.9283 2.1492 0.085 -1.8161 -1.1992 1.9396 0.6131 1.6287 -2.1568 0.1832 -1.8345 -0.663 -0.3022 -2.8156 -1.9941 -1.6333 -2.4792 0.8353 2.7284 1.3764 -1.8766 -2.834 1.8274 -3.1721 -0.8414 2.4223 3.5215 2.0183 -0.2994 0.3405 -2.9079 -2.4685 -3.8106 -2.6431 -2.0053 -4.2163 0.98 -0.8986 1.5886 -0.2323 -1.9651 -0.1721 0.2696 -0.0583 -0.3336 1.2942 0.7345 -0.1264 -0.0246 1.1669 0.4083 0.4446 -0.8697 -0.5675 0.1942 -0.4612 0.2871 -1.5643 0.739 0.0655 -1.4673 0.8359 -0.2671 2.3106 1.4742 -1.0133 2.2334 0.8122 -1.5746 -0.0617 0.5841 -1.038 -0.4665 -0.7596 -2.5055 1.6091 0.9731 -0.7452 -0.1987 -2.3338 1.7731 -1.0273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C9CF2B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 17987236806038595919 11315621 136 18334575737725310162 11796584 16 18270118994360224284 12633257 1 15338282397552799623 13690498 29 18186802448656727125 13782708 43 17773591608548581190 14251751 18 18201715133343820402 14279260 333 18190457169590093666 15484559 13 13636438070426817708 15537594 2 18339654411850656923 17349148 13 18113614560928796968 17492 89 18338794619453894599 17909252 39 18270119153010627802 20775438 99 17548954003602001911 21054139 6 18334858368121803724 21133410 38 15819051845480744699 221357 26 18336824299112646275 221490 88 18408885152508129361 22393880 68 18040707026726973185 23379529 103 18270404888642569878 23402539 116 18263082107268630586 235170 7 16732693965657642063 23559900 14 18340193155358582689 23598288 3 18201433662925600333 249057 3 18263641758508255685 3004659 81 18115304471551037016 329604 57 18409449206310681310 3737641 26 18194687205696047635 4280585 95 18190166915493377602 439807 62 18334016107771137115 44062 13 18410009901854405517 46194498 28 17314227950505318893 463206 1 18335703780324714640 5104073 3 18131633378580065400 633830 44 16951136070809222080 6431902 208 18412257350402457262 7970288 3 17980478185694093927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 13.49 3.81 1.3 4.43 0.69 0.2 10.19 2.56 -1.66 0.08 -0.3 -0.02 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.1 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 2 27 26 7 16 17 29 33 23 20 21 3 11 14 4 25 22 19 31 6 30 9 15 18 28 12 24 10 32 13 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 3 0 1 1 0 4 1 24