3882051 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 17 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 20 21 21 21 22 22 23 23 25 25 26 26 27 28 29 30 30 31 31 32 34 34 34 28 29 15 19 11 21 12 34 24 16 19 24 25 43 33 13 14 17 12 18 13 35 18 36 16 22 23 20 37 38 20 33 24 39 40 26 41 27 42 28 29 27 44 45 30 31 32 46 32 47 48 49 50 51 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 17 10 37 20 19 33 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 -5.6543 -7.4699 6.0077 -2.3692 -0.9945 -4.7854 6.0129 -5.355 2.4787 1.7214 -1.022 -0.332 1.0479 1.0473 7.5398 7.3399 3.1759 -0.3324 5.2319 3.819 -3.167 8.8259 8.4689 -4.5266 -6.6887 9.9259 9.7521 -6.9315 -7.735 -8.2464 -9.0498 -9.3054 3.0669 -1.4971 1.581 1.5736 3.7452 -0.8554 -2.7104 -3.2917 8.9692 8.3446 -4.9512 10.9302 10.6197 -8.4633 -9.8868 -10.3292 -2.2111 -2.0124 -0.6755 2.5495 -1.4517 1.6678 -1.6926 -1.3227 -1.3508 -0.5431 0.2424 2.5593 -1.0842 -1.4907 -1.3054 -1.101 -1.2671 0.9972 -0.19 -0.8679 -1.4714 0.3573 0.3292 -0.7462 1.4863 -0.9111 -0.6628 0.5812 0.7534 -0.43 1.6291 -0.1411 1.9614 0.1914 1.2426 1.559 -0.0774 -0.9585 -1.2561 -1.7965 -1.6223 0.2514 -1.0811 2.4095 -1.8367 0.8038 1.1145 -0.9865 2.7776 -0.3585 1.5014 0.3522 -0.2584 0.6241 -1.1466 2.0967 0.9527 0.0738 -2.3134 -0.8597 -0.3756 0.774 0.2115 0.1033 0.0748 -1.1232 -1.1089 1.3014 0.5332 -0.1779 0.119 1.2871 0.174 0.1732 0.7824 0.8132 -0.6235 0.1232 0.4439 0.361 -0.3482 -0.4334 1.0014 -0.7596 0.6751 -0.2055 0.1943 -2.7937 -2.046 2.2523 0.0972 2.2276 0.7639 1.8178 1.3663 -1.1783 1.5206 0.567 -0.692 -1.4441 1.0979 -0.4595 -2.0841 -3.7408 -2.9704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003B3C4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.2737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261109660939357803 10165383 225 17748827414902007026 106641 1 14129060322451655410 10674148 151 18040713684902345528 11135609 99 9655281653591544161 11409948 35 18339645522245190166 12098696 120 18341895186446564866 12539745 222 11891326544268412871 12664476 115 18407755933393738217 13540713 4 16010695136688645159 13726171 33 18120654631488910849 14117953 113 16773806909492712180 14150022 121 17313098610525423093 14344974 52 18131064970408726643 14428016 86 18202004321780737571 15289351 153 18340764837064295992 15347590 135 15864064343238188840 1577012 14 18411128143523803691 15890870 6 18341891879664566817 16087824 20 18411136905167540024 18335252 114 17846777403571715304 18335252 98 11818988579028129376 18603816 31 12252197286049418497 20105231 36 14707203298140000722 20505436 4 18272080600177270318 23576562 1 16271065168471848201 24771293 8 17095523985556719275 249057 3 17775003504955699322 3178227 256 15213021553239417546 3552219 110 13912323469556534942 3633792 109 17704078391653820042 395649 100 9367356925052335923 437795 83 17632016335108352025 4760202 170 16773507889717335080 5219985 9 14418135131912684639 59521660 218 17417537899595176767 6081469 158 17203613679817482096 6691757 9 15625949780322116759 9689198 14 18410855460333968163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.74 35.9 2.14 1.54 11.49 0.88 -0.7 14.14 6.92 -2.1 0.05 -1.44 -0.37 2.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1443.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 136 72 118 123 63 16 87 89 66 132 112 5 106 126 119 58 117 111 70 109 91 84 73 3 95 71 134 35 122 55 82 78 14 17 61 57 36 121 79 128 60 56 29 133 24 92 94 46 85 107 43 47 114 125 13 129 49 45 8 30 115 34 120 40 25 108 18 110 127 116 22 54 12 88 102 50 76 81 113 2 98 101 26 64 23 83 52 7 68 97 33 104 48 131 135 31 96 37 137 51 65 6 100 105 9 15 130 67 10 19 27 86 4 99 90 44 11 38 69 74 39 124 77 42 59 32 20 75 21 41 103 80 62 93 53 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.18 10 0.03 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.04 16 0.23 17 -0.18 18 -0.15 19 0.33 2 -0.18 20 0.11 21 0.34 22 -0.15 23 -0.15 24 0.57 25 0.12 26 -0.15 27 -0.15 28 0.18 29 0.18 3 -0.08 30 -0.15 31 -0.15 32 -0.15 33 0.49 34 0.28 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 3 7 15 16 19 rings 6 10 11 12 13 14 18 rings 6 15 16 22 23 26 27 rings 6 25 28 29 30 31 32 rings 34 0 0 0 1 0 1 0 1 2