442813 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 31 31 31 13 14 14 16 10 39 11 40 12 41 15 42 19 24 22 30 31 11 12 32 13 33 14 34 15 35 36 37 38 17 18 19 43 21 44 20 21 22 45 23 24 25 46 26 27 28 47 29 48 30 49 30 50 51 52 53 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 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 3 11 12 32 1 1 11 4 10 13 33 1 1 12 5 14 10 34 2 1 13 1 11 15 35 1 1 14 1 2 12 36 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 4.4685 3.0043 7.5087 7.68 4.7085 4.5781 -1.6313 -2.5676 -8.82 6.3704 6.72 5.1727 5.4727 4.021 5.7746 1.7206 0.6713 1.4585 -0.6413 -0.9031 0.1465 -2.2977 -3.3425 -2.9284 -4.7757 -5.3889 -5.5271 -6.747 -6.8852 -7.4952 -9.5256 6.1773 7.1788 5.4788 5.0639 3.639 6.1349 6.5119 8.2542 8.0668 3.9411 3.9259 0.8783 2.2329 -0.0373 -3.5974 -4.8191 -5.065 -7.2165 -7.4065 -9.5398 -9.1377 -10.5649 0.7772 -1.0211 -1.7033 1.1367 -2.6092 3.5216 -2.0563 1.5837 0.5184 -0.8601 0.5292 -1.4529 1.4135 -0.4515 2.7655 -0.6494 -1.5316 0.6136 -1.1475 0.1144 0.9998 0.497 -0.5113 -1.6807 -0.2424 -0.5755 0.3475 -0.3202 0.603 0.2691 1.1228 -0.8295 0.4232 -1.7818 1.5962 -0.2867 2.6525 3.3343 -1.2928 1.8928 -2.9544 3.0126 -2.5151 1.3457 1.9888 -2.485 -1.0344 0.6141 -0.5822 1.0628 0.4746 2.1221 1.2483 -0.6381 -0.8943 0.5747 1.0856 0.7124 -0.5259 -0.8789 0.709 0.6521 0.7587 0.225 0.0161 0.1543 -0.0704 -0.4844 -0.6245 -0.8819 -0.0924 -0.6059 -0.0739 0.1851 0.2141 -0.1157 -0.6261 0.0857 1.2952 -0.9331 1.4853 -0.7432 0.4661 -0.4308 1.8381 -0.7667 -0.9848 1.1575 0.9486 -1.5122 0.0882 1.0455 0.6133 0.2247 -1.0371 -1.2962 0.107 0.5953 -0.9068 2.0998 -1.8808 2.4294 -1.5757 -1.3135 -0.6559 -0.1096 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C1BD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.7608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.37 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335140903311832255 10906281 52 17846233171476160063 11315181 36 16988843887620957235 11374522 174 17463705538865119148 11524674 6 16298391270948833947 12166972 35 10015864284186868707 125118 31 18408045100087326437 12838862 33 18201144495693980865 13533116 47 18113616755863267962 13782708 43 14562817702437498337 14251764 18 18201718479291986647 15131766 46 17316218109554599332 15183329 4 17846785130407869121 15348495 7 18041283278468469106 15419008 47 17530958081819905468 15419008 91 17240469338870267485 15510794 2 18040720282182835859 1577012 14 18341048631470915988 15840311 113 18408605872555086820 15849732 13 17967251996671110039 16120349 18 18410007754281106125 19841028 212 16951122859774650898 20157964 124 18410293610409152310 20281389 69 18334576837115307157 21150785 3 12247677167043786483 21267235 1 18410295766894470870 21792934 111 18410568470498391520 22224240 67 17560797719222063487 22956985 138 13408725093947368800 23559900 14 17988070218350496105 23576562 1 15768916025885805849 24771293 8 17632303350513207097 255183 451 17772484391759870830 335352 9 18202280321249119877 397830 11 17677342756267998761 4073 2 18042127720409873186 4325135 7 17918275346170012621 4340502 62 17531247266315373386 504843 32 17917428783043247607 5758199 1 17274825744681222415 6086070 43 17059495286841429219 68570916 9 18189902096247145895 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.14 26.66 2.24 1.02 18.76 0.87 -0.13 7.32 -5.34 -4.67 0.3 0.73 -0.12 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.271 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 37 123 49 55 8 27 77 70 20 76 113 81 10 96 41 42 97 59 29 28 122 44 57 104 106 69 52 103 99 94 21 120 53 117 73 108 32 6 88 95 74 24 82 131 38 89 98 92 101 132 71 22 79 51 47 9 61 16 109 5 119 7 121 84 62 83 58 93 34 67 46 129 125 19 90 91 31 17 4 64 75 30 56 118 72 18 124 15 66 112 115 45 127 1 26 85 126 86 12 116 11 2 43 65 13 25 35 102 111 54 60 50 87 100 105 80 14 114 36 63 130 128 23 40 48 107 110 68 78 33 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.09 21 -0.15 22 0.47 23 -0.01 24 -0.07 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.28 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 6 -0.68 7 -0.16 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 7 19 20 22 23 24 rings 31 5 5 0 0 0 0 0 1 1