52226789 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 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 10 9 12 13 42 14 15 7 14 32 15 33 9 25 26 27 28 14 29 30 13 15 16 17 18 19 20 31 22 34 23 35 21 36 21 37 38 24 39 24 40 41 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 1.9977 4.6505 -5.8539 -0.1161 -3.2196 -1.5449 -2.6386 3.0388 4.3397 0.759 -4.5753 5.3373 -5.7416 -0.3255 -3.4218 -4.4811 6.2181 5.1558 -6.8138 -5.5533 -6.7196 6.9173 5.855 6.7357 2.7963 3.1335 4.1929 5.1493 0.8344 0.4722 -3.5805 -1.6914 -2.829 6.4104 4.4708 -7.7286 -5.4781 -7.5538 7.6084 5.7139 7.2813 -6.7307 1.5706 0.8549 0.9801 -0.0974 1.2122 1.5867 0.757 2.543 1.8776 2.1232 -0.2977 -0.231 -0.0859 1.0682 0.6321 -1.3933 -0.0845 -1.483 -0.9697 -2.2771 -2.0653 -1.1901 -2.5885 -2.4421 3.3514 2.9538 1.464 2.6152 2.5272 2.9248 -1.6078 2.5538 0.3167 0.8771 -1.6029 -0.817 -3.1339 -2.7543 -1.0753 -3.5634 -3.3027 0.9616 0.1654 0.7042 -1.6173 0.215 -1.2191 0.9344 0.9763 0.1714 -0.2345 0.5571 -0.0404 0.2284 -0.7754 0.5411 -0.1552 0.8177 -0.8433 0.8159 -0.6524 0.9409 0.2058 -1.3276 0.3317 -0.7402 -0.5272 1.1833 -1.2407 -0.2498 1.5734 -0.1335 1.3859 1.204 1.8697 -1.3098 1.6507 -1.2188 1.6042 0.3007 -2.1576 0.7892 -1.1162 -2.038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031CEAE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.0691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117089 54 17984995795673823446 12166972 35 18334862727244993364 13073987 5 18202565098750473400 13533116 47 18201718496530105696 1361 4 18267867374576917347 13668630 136 18412827980136529972 13782708 43 18410288146878397133 13955234 65 17914609695248395472 14123256 34 18202008698964289894 14211702 104 18272094876779339194 14251757 52 9079125448866282919 14565420 104 10879996848208920852 14931854 50 18041290872709457906 15183329 4 17894629244802735440 15352257 5 18407760352229231619 15419008 145 10879450352776103878 15519825 34 14476663252861674901 17134984 74 18259985985978724466 20028762 73 18131070403437504526 2026 5 18413387622902856447 20281389 69 9727641604589482401 20398071 356 18343026587842627174 21033650 10 16950559935944583685 21150785 3 17458348567609909468 21279426 13 18333726931553639395 21585482 111 10015589402375464786 21585482 310 18201169792682427798 21585483 132 18128798897813095423 21639891 77 17203329953450546369 21682296 61 18341617014130828315 22061861 79 18334292084625011716 23559900 14 18334569192242578681 25122255 55 18410017649479548283 2748736 6 8358259211636806650 3004659 81 18260546740676245648 328310 630 11891327639183801559 3472631 163 11674885489695843984 406291 66 18201719527127181734 4169191 19 8646774395781546855 439807 62 18408326579110623087 46194498 28 17894908573082262972 465052 167 18202005417741242140 5104073 3 11959738152688614708 531348 171 18272644654812070501 5718773 13 18340487751982270990 59755656 215 17967526883020256611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.6 23.92 2.9 1.13 1.94 0.37 0.21 17.4 5.67 2.68 -0.38 -0.34 0.05 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.035 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.4 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 97 87 119 133 132 74 47 107 6 134 90 60 131 123 129 19 51 32 34 115 3 98 124 73 140 92 46 146 112 114 108 40 95 127 104 78 145 58 122 102 41 2 23 113 143 77 54 26 101 96 4 25 94 137 86 5 118 9 83 116 147 111 75 67 80 91 49 22 126 63 99 117 79 53 14 30 55 109 17 142 72 16 85 110 29 139 76 89 135 8 64 82 88 69 43 105 62 48 42 100 59 128 7 84 71 11 138 81 103 130 136 52 121 70 36 21 68 37 44 56 31 45 144 93 27 28 38 24 18 50 66 65 20 39 120 12 106 33 61 141 35 10 15 125 13 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.56 10 0.34 11 0.09 12 0.08 13 0.08 14 0.57 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.53 31 0.15 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 5 -0.57 6 -0.43 7 -0.43 8 0.28 9 0.28 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 11 13 16 19 20 21 rings 6 12 17 18 22 23 24 rings 24 0 0 0 0 0 0 0 1 33