60158809 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 16 9 8 8 8 8 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 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 5 5 6 7 7 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 22 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 31 31 32 33 33 33 3 4 9 16 30 20 29 20 31 32 32 14 18 15 17 19 13 23 28 13 22 15 20 34 35 36 17 37 38 39 40 21 41 42 22 43 44 24 25 23 45 26 46 27 47 30 48 30 49 31 50 51 52 53 54 55 56 33 57 58 59 2 2 1 1 1 1 1 2 1 1 2 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 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 9 15 20 34 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 48 49 50 51 52 53 54 55 56 57 58 59 -1.8988 -5.459 -1.8023 -3.1173 -0.1712 -2.2744 2.9332 1.4909 -1.5011 1.3704 4.4522 4.2829 4.8302 -0.3872 0.73 -0.5649 0.7904 -1.7023 2.8092 -1.0775 -2.7049 3.5597 3.6546 -4.0571 -2.2831 -4.9873 -3.2132 4.8836 -0.6997 -4.5653 3.7118 1.844 1.1234 0.0596 0.4042 1.4703 -0.8657 -0.5193 1.449 0.7451 -0.7497 -2.0458 3.003 3.2559 3.2454 -4.3997 -1.233 -6.0401 -2.8847 5.4981 5.5133 0.1222 -1.4508 -1.1282 4.1024 3.0813 0.8251 0.2215 1.7677 3.0744 -3.4772 3.9161 3.0847 0.5234 1.1055 -2.9843 -4.3335 1.4586 2.476 -0.546 1.1186 -0.0827 1.1197 2.1519 3.483 3.6895 0.421 2.6879 0.9249 -0.6192 1.3942 0.3432 -0.4407 -1.7634 -1.4064 -2.7291 -1.8419 0.2985 -2.5506 -2.7597 -3.7957 -3.9408 0.1572 3.0542 1.7109 4.419 2.7211 4.04 4.5092 -0.0496 0.8804 3.3477 3.1809 0.165 0.4457 -1.9179 -1.2677 -3.6202 -2.2877 -1.6819 -0.0161 -0.4967 1.2228 -3.7181 -2.3221 -2.9564 -4.5418 -4.4454 -0.6922 0.2009 0.4844 -1.4819 2.872 2.1143 -0.0225 -1.221 -0.3042 -0.5315 -0.4017 0.9505 0.8008 0.6223 0.755 -1.7966 -1.135 -1.3518 -0.3254 1.9359 -0.9377 -0.1767 -1.0539 -1.2302 -0.2604 -0.8458 0.124 -0.8603 4.1829 -0.1687 -1.191 -0.1802 1.1258 0.3443 1.2878 1.437 -2.2825 -2.5811 -1.9411 -0.4063 -1.6266 -2.2869 0.5307 -1.1997 -2.0383 -1.7569 -0.0291 -1.0732 0.6506 -0.0696 -1.7417 4.8314 4.1565 4.5818 -1.5526 -1.974 1.496 0.9779 1.8498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F35900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16811254956030743508 12422481 6 18199488631156319585 12539773 59 17559107675365899646 13383661 66 18129399214319160030 13560911 43 18261389005517734058 1361 2 18048036556042537262 14725015 67 18336252522980475850 17909252 39 18265050421481252857 17974551 9 14544536951752701396 19930381 70 18335416919453766271 20764821 26 18190752925326775126 20775438 99 17762862551606957575 20775530 9 18272930518696738070 23559900 14 18122612019752169879 3027735 51 18411419496782259603 345986 75 17346329235939208915 4394409 98 16528039379250661966 463206 1 18050285873860958558 469060 322 18336838545254896850 5309563 4 18410012177717788623 66674814 147 18266176313003571250 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.58 9.32 6.19 2.27 1.01 1.82 -3.08 7.39 2.79 -0.03 1.94 -0.75 -0.73 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1268.402 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 102 113 89 136 38 128 32 103 67 126 10 127 53 77 11 114 119 23 55 68 117 33 104 131 34 61 80 118 87 135 115 129 28 39 62 93 109 47 44 29 75 92 79 123 133 22 96 101 84 71 35 122 110 65 8 18 78 73 106 124 95 86 60 6 13 50 63 76 12 107 81 42 56 125 31 130 30 43 7 74 17 9 116 108 54 121 88 19 90 27 46 83 112 45 91 59 36 52 85 41 20 14 57 21 48 66 137 111 25 58 98 40 24 120 105 49 69 64 70 15 82 2 134 37 94 99 5 132 51 16 100 72 3 26 97 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.33 10 -0.81 11 0.31 12 -0.23 13 -0.42 14 0.42 15 0.27 16 0.11 17 0.27 18 0.5 19 0.45 2 -0.19 20 0.66 21 -0.14 22 0.05 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.26 29 0.28 3 -0.65 30 0.19 31 0.28 32 0.66 33 0.06 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.43 8 -0.57 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 cation 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 5 11 12 13 22 23 rings 6 21 24 25 26 27 30 rings 7 1 9 10 14 15 16 17 rings 33 1 0 1 0 0 0 0 1 1