19017342 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 8 8 8 8 8 8 6 6 6 6 6 6 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 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 10 11 12 13 14 15 16 17 18 19 20 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 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 0.5036 -0.5292 1.8997 2.9102 -2.9624 -1.8467 0.7061 -0.7195 1.5202 1.5744 -1.6111 -1.4451 2.4216 0.9365 1.1932 1.6224 -1.2877 -1.6105 -2.3376 -0.8183 0.0184 -1.4066 2.3957 3.4096 -3.4784 -2.2933 -1.0101 1.1768 1.9236 -1.0924 0.9411 -1.959 -0.1558 0.2011 1.0608 -0.9783 0.8849 -0.9927 0.7451 1.6387 -1.9975 -0.4964 1.9138 0.3296 -0.6563 -1.4753 -1.7998 1.4479 2.6614 -1.6104 1.3782 -2.6738 -1.4403 1.323 0.2625 0.1909 -0.3312 -0.0199 -0.2963 0.2794 -0.8012 0.6808 -0.7831 0.9355 -1.3394 -1.5259 0.7988 1.6626 -0.9709 -1.7258 1.4772 1.6922 -1.1472 1.6432 -0.1313 0.845 -1.03 0.4648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01222E7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.5703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.924 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12162216483424125598 12932764 1 18264224640992849731 13024252 1 15214439815458949330 13380536 237 18262502801531191189 14993402 34 18192146001805212086 16945 1 18191567692853411843 21040471 1 17967819323148674549 21501502 16 18337388344034255983 23552423 10 17968379051665594690 241688 4 17263012350664204451 24536 1 17987537934341936615 2748010 2 18261959647050213270 29004967 10 17274812520254962695 369184 2 18334579040032492755 5084963 1 18048902949925794476 54338 74 18122339073788796112 68250623 7 18336539529457799311 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 3.31 1.79 1.1 0.04 0.05 -0.03 0.02 -0.06 -0.07 0.08 0.03 -0.03 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 404.587 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 128.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 121 50 107 128 127 42 129 7 72 105 93 44 130 77 2 41 113 95 15 106 25 104 131 45 98 119 38 84 100 11 94 88 82 126 21 3 10 34 111 60 91 33 73 85 9 63 108 17 92 96 116 132 36 52 117 118 110 76 80 19 62 47 66 27 81 125 97 58 64 14 32 90 99 23 115 112 35 109 20 55 78 70 86 30 57 49 123 120 54 5 26 103 101 79 56 75 13 65 102 28 71 61 31 83 48 69 122 4 74 46 114 67 89 18 37 6 51 124 68 40 24 59 87 8 12 16 53 22 29 39 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 0.28 11 0.28 12 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 12 0 0 0 0 0 0 0 1 1