6437356 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 15 8 8 8 8 8 7 7 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 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 4 5 6 16 14 29 14 30 31 9 11 13 10 12 24 10 17 18 14 19 12 20 21 22 23 15 25 26 16 27 28 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 8 9 14 19 3 1 15 13 27 16 28 1 2 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 4.3969 -4.6392 -5.0734 4.3718 5.4119 4.9272 -0.5861 -2.804 -1.9149 -3.0073 -0.3764 -1.4736 0.4611 -4.3427 1.8191 2.8297 -2.0708 -1.9866 -3.0482 -0.357 0.5762 -1.4053 -1.3259 -3.5097 0.4222 0.2984 1.9854 2.6652 -5.5127 3.7297 6.3694 0.0194 1.5877 -0.3837 -1.6056 0.3362 0.5312 0.3588 -1.4755 0.8312 -0.0914 -1.0259 -1.9426 1.2348 0.32 0.8084 0.4972 1.8458 0.8973 -0.0472 -1.0885 -1.4232 -2.0079 -2.9551 -2.0766 1.2833 2.2557 0.7687 0.5416 1.8765 -2.0626 0.1629 -0.0308 -0.2886 0.7702 0.0101 1.1979 -1.3446 -0.3059 -0.0203 0.1052 -0.445 0.1361 -0.4102 0.2159 0.0889 -0.2512 0.5723 -0.283 1.2004 -1.5411 1.2329 -0.232 -1.5035 -0.0187 -0.4456 1.3123 -0.1523 -1.3251 1.6451 0.0518 0.5944 1.074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006239EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -7.2621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 12175626213436657630 11287383 113 16009036111375995160 11401426 45 17988920080719617949 12119455 92 16917348134411508613 12236239 1 17821447958940711700 124424 183 17489587887319362409 13533116 47 17417816093712439214 13675066 3 18409728490906422409 13690532 89 18409730651148456040 14123238 8 12757149082392357688 1420 363 10737286826975659441 14251731 8 18412826888877382516 15042514 8 18267026253373584227 15099037 51 18411135835883557581 15196674 1 18411698785884737366 15242433 33 18408325493027060406 15375358 24 17989488532789766358 17804303 29 18341613767045907681 17834072 33 18114186375531348860 17834072 8 18343584035958578469 1813 80 17167865240434911542 19489759 90 13542467548849203915 200 152 14692573221304425177 20279233 1 17418382418992865852 20645477 56 18411692214389498232 20645477 70 18335141943401137398 21618674 57 17560803225269546659 2215653 11 17989210317656310404 22485316 2 18343298193516962246 23402539 116 18060131042625894981 23559900 14 18202280351367015216 23590187 130 18408325488436778437 300161 21 18410849984672782300 3004659 81 18334016052337242126 366044 4 18413387635786971935 5104073 3 18268710682830870840 5281201 14 12685080450805463522 542803 24 17748828514054801948 58051976 100 18336267945727396686 6430166 295 18410571782149882373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 293.81 11.81 1.55 0.84 5.68 0.55 0.03 -0.85 -0.79 -0.67 0.09 0.68 -0.06 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 568.443 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 81 48 115 36 75 72 98 117 25 104 31 82 112 38 91 110 116 67 114 92 106 77 17 109 7 51 27 63 118 99 32 46 2 93 20 19 30 55 15 56 62 87 94 96 33 73 108 68 83 103 11 39 44 97 76 85 74 53 14 21 54 45 100 111 102 41 40 47 107 65 8 90 86 79 60 58 71 69 16 84 64 95 70 49 101 113 13 9 105 35 12 88 57 80 42 50 37 43 34 61 24 52 78 59 18 89 66 26 28 23 22 29 4 6 10 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.39 10 0.33 11 0.27 12 0.27 13 0.41 14 0.66 15 -0.29 16 -0.3 2 -0.65 24 0.36 27 0.15 28 0.15 29 0.5 3 -0.57 30 0.5 31 0.5 4 -0.77 5 -0.77 6 -0.7 7 -0.81 8 -0.9 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 3 2 3 14 anion 4 1 4 5 6 anion 6 7 8 9 10 11 12 rings 16 1 0 1 1 1 0 0 1 1