60193560 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 62 63 64 65 66 67 8 8 8 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 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 23 23 24 24 24 25 25 26 28 28 29 30 30 31 31 32 32 33 34 34 34 13 52 19 29 34 7 9 11 10 16 19 19 28 56 8 10 35 9 12 36 13 37 38 39 14 40 41 17 18 42 43 15 44 45 16 46 47 48 49 20 50 21 51 22 53 22 54 26 24 25 27 55 25 57 58 59 60 27 29 30 31 32 61 33 62 33 63 64 65 66 67 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 2 1 1 1 1 2 1 1 1 1 1 7 4 10 8 35 2 1 8 7 12 9 36 2 1 9 4 13 8 37 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 62 63 64 65 66 67 -0.0965 -4.1378 -2.8256 -0.311 -1.9503 -3.0391 -0.8013 0.3913 0.28 -0.7152 -1.4096 1.7296 -0.6909 -1.8172 -2.6937 -1.96 2.0218 2.6434 -3.1278 3.2279 3.8495 4.142 7.6606 7.6693 7.8555 5.3773 6.4155 -3.7079 -3.5878 -4.4925 -4.2523 -5.1568 -5.0368 -1.4534 -1.7681 0.0695 1.2286 0.1427 -0.6242 -1.0532 -2.3119 -1.6358 -0.895 -0.9288 -2.3906 -3.1121 -3.5469 -0.9389 -2.4882 1.3156 2.4482 -0.7405 3.4408 4.5506 8.5388 -2.4245 8.5336 6.7363 7.0471 8.8448 -4.5971 -4.1637 -5.762 -5.5528 -0.962 -0.9538 -1.3661 -4.0988 -0.1679 2.2493 -3.1048 -0.7915 0.812 -1.7667 -1.7613 -3.2914 -0.7133 -4.0503 -1.0844 -3.985 -4.1641 -3.0383 -1.7345 0.1949 -1.7524 -0.0399 0.8063 -1.141 0.1382 1.9207 2.936 3.3742 0.7647 1.2907 2.0465 2.7399 2.567 3.9537 3.781 4.4743 2.6364 -1.7541 -1.4027 -3.8409 -0.8443 0.287 -5.0634 -3.8534 -3.4513 -5.0213 -4.2924 -5.0957 -3.4086 -2.8667 -1.9169 -1.2414 0.7245 -2.7418 -4.5438 1.8042 -1.6728 1.2876 0.5383 2.9642 3.194 3.9255 3.6965 2.0883 4.4995 4.1906 5.4203 2.1011 2.3756 3.7119 -3.4127 2.0192 -2.1951 0.1557 1.5774 0.2203 -0.2983 -1.2872 -1.1995 0.7885 0.3548 -0.9083 -2.1259 1.8267 2.3794 2.6994 -1.3813 -0.0931 1.3225 -1.0392 0.2488 -0.2242 0.7808 1.8856 0.4625 0.1267 0.4234 0.0274 -1.177 1.0566 -1.352 0.8815 -0.3228 -2.2207 -0.8225 -2.2782 -1.1851 1.4579 0.3554 0.129 -0.2365 -2.2695 -1.8454 2.4586 1.9309 3.3249 1.7131 3.0512 3.5252 -2.0148 0.3067 -3.9899 -1.4151 0.8878 0.7008 -0.5402 2.5384 2.3725 -0.003 0.1602 2.0231 -2.2875 1.685 -0.4585 -3.0377 -1.2824 -2.4043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.928 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17967818279371317249 10369192 42 18272097084609190881 10675989 125 17908427952639346000 10904742 38 18341885299564361896 10930396 42 18190179177477412963 11112241 14 18267304227688399685 11135609 201 18412543185277168017 11720765 8 17187286768999402167 13911987 19 17775007881606560779 14950920 106 16806454789396419936 15324884 4 18124067613284048166 15326921 28 18411693310043833728 15513586 35 17679872793197301724 16114785 44 18337382837865622790 19304152 47 18265338498708440546 19309040 13 17487070968149883169 21033648 29 18336835208213286668 23522609 53 17604724399639480108 23523766 6 16689057927054942502 23569914 2 16985425548736013232 376196 1 18267303132017727179 4112364 45 18115019680812251392 42767 28 14476663209764685248 484985 159 8213879088213140413 4938544 92 18261954158810093712 5219985 13 18411139100111521732 6677587 24 17619314669003744413 9896288 288 18261397814506558802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.15 15.42 7.1 2.5 36.31 0.9 0.41 -27.24 -7.56 -7.8 1.29 -1.81 1.83 4.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1419.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 54 11 15 57 16 25 45 13 55 23 52 34 27 60 46 62 30 9 41 40 49 42 48 8 29 32 51 20 59 26 58 43 39 6 44 33 38 19 47 24 36 35 5 50 10 12 61 22 31 17 53 28 2 7 21 4 37 56 14 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.68 10 0.3 11 0.27 12 -0.11 13 0.28 16 0.3 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 0.07 24 -0.2 25 -0.2 26 -0.07 27 -0.1 28 0.12 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.69 5 -0.66 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.1 56 0.37 57 0.1 58 0.1 59 0.1 6 -0.55 60 0.1 61 0.15 62 0.15 63 0.15 64 0.15 7 0.21 8 0.11 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 4 4 7 8 9 rings 6 12 17 18 20 21 22 rings 6 28 29 30 31 32 33 rings 34 3 3 0 0 0 0 0 1 2