35021508 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 54 55 56 57 58 59 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 10 26 2 1 7 6 13 8 27 2 1 8 1 9 7 28 2 1 17 3 18 15 42 2 1 13 7 35 15 39 17 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -2.5297 -0.4691 -5.6782 8.313 7.0241 -1.4405 -2.8776 -3.1659 -2.5467 -0.3083 -1.3719 1.0172 -3.1473 2.1425 -4.0524 3.4997 -4.3216 -4.1425 4.6698 -2.7511 6.0068 -1.6247 -0.229 7.1333 0.85 -1.3788 -3.5396 -4.2388 -2.2009 -3.2258 -0.5161 -0.1943 1.2985 0.9165 -2.5906 1.8809 2.2359 -2.7408 -4.6337 3.4049 3.7465 -3.6984 -4.3484 -4.8983 4.7505 4.4474 -2.7347 -2.5605 -1.6577 -1.7839 6.2531 5.9401 -5.7854 -0.1569 -0.0557 0.8207 0.7239 1.8403 9.0484 -2.5935 -3.9239 2.0528 0.4492 0.9806 -1.7628 -1.5305 -2.7229 -3.913 -1.1882 -3.2789 -1.2084 -0.1891 -0.596 0.675 -0.596 2.0237 3.1742 -0.015 3.2076 -0.0921 3.4528 3.4166 0.502 3.676 -1.4067 -1.6587 -2.8607 -4.6983 -4.3128 -0.1447 -1.7408 -2.2321 -0.6467 0.0873 0.4361 -1.1493 -3.39 0.406 -0.0374 -1.6286 2.1974 4.1274 3.0941 -0.549 1.0303 4.0141 2.2812 2.6968 4.4245 -1.138 0.4595 1.35 4.1702 2.4383 2.921 4.6618 3.6412 0.8357 -1.9888 1.2348 -0.9647 0.3088 -1.4837 0.7202 0.2048 -0.7219 0.0069 -0.1206 0.7147 0.6401 -0.3934 -0.1964 0.0889 0.5137 -0.5171 0.4829 -0.2851 1.1223 0.4512 0.1129 0.7368 -0.3636 -0.3038 1.7557 1.0764 -0.8925 -0.6696 0.7655 -0.3803 -1.0607 0.9057 1.5767 -1.2854 -0.46 -1.1391 -2.5052 0.9679 1.4536 0.7922 -1.4008 -0.0207 1.2756 -1.2404 -0.5345 1.8661 1.6764 -0.6789 -0.3708 0.6641 1.3954 -1.6286 1.5292 1.2003 -1.0959 -0.7629 0.1611 -0.2129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021662C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.5782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18412266146458192627 10411042 1 17978229684299468243 10429389 16 17771926947663560412 10454371 7 18342184362853986604 1100329 8 18410854391399061241 11135609 187 18192707840090980721 12107183 9 18117547432786959434 12712778 12 18410019848756349548 13911987 19 18263911156358709709 14251757 5 18408605889771917960 14647877 51 18198619037512748168 14765038 42 17986123915551049089 14790565 3 18049443638953028738 14931854 50 18270108003666092837 15876981 60 18336830908750265332 18336668 15 18114185249949724493 19930381 70 16897360417820882771 20101258 96 18194407920794397363 20765182 5 18410013221743234700 23559900 14 17907289202169014162 397830 11 11170205306567407142 484989 97 18263635334017577999 5171179 24 17985538086216859160 531348 171 18202283585398618822 53794403 172 17042042365492387541 59567204 34 18411420614128462408 6299153 45 18116710717470219090 6327066 14 18261667061562930909 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 15.06 5.88 1.09 41.4 0.4 -0.21 6.98 -3.37 -8.49 0.9 -0.2 -0.28 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 10 15 44 111 135 8 22 108 101 71 122 129 65 74 54 109 119 100 34 13 37 116 90 42 132 125 93 87 4 103 133 45 105 112 6 39 12 49 76 106 31 50 96 97 120 55 7 66 60 47 38 84 30 123 25 21 94 70 16 115 121 24 57 52 118 69 80 29 48 89 114 107 134 83 86 92 58 117 46 82 18 40 35 41 110 128 56 33 77 20 127 53 51 131 61 64 95 14 104 130 85 63 17 43 67 91 62 113 19 32 59 28 81 124 27 3 68 78 79 72 126 9 2 75 98 26 73 102 36 23 88 99 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings 25 4 4 0 1 1 0 0 1 3