31535471 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 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 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 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 23 25 25 25 26 26 26 12 19 10 24 25 24 8 10 12 12 13 19 23 9 27 28 14 29 30 11 13 15 16 31 32 33 17 34 18 35 18 36 37 20 22 38 22 23 24 39 40 26 41 42 43 44 45 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.5578 -3.4972 4.4264 5.655 -2.1106 -2.04 1.0131 -1.6513 -0.6359 -3.0321 -3.4523 -1.6768 -2.9342 -0.1698 -4.3495 -3.3266 -4.7316 -4.2207 0.9945 2.0951 3.3505 3.2919 2.1938 4.5855 5.5776 5.2029 -2.533 -1.2631 -1.06 0.2361 0.3083 -1.0119 0.5568 -4.7585 -2.9367 -5.4273 -4.5182 2.0457 4.1669 2.1481 6.3736 5.9248 4.394 4.8356 6.0616 1.7174 1.1174 -1.5893 0.3147 1.371 -0.3562 -0.1115 2.6868 2.5891 0.6926 -0.6396 0.8081 -1.1094 3.9522 -1.4154 -2.3721 -2.6713 -3.1499 1.1452 1.9866 0.2199 1.5075 -0.5424 -0.3092 -2.2221 -3.6198 3.2223 3.3072 2.0383 2.0144 4.5154 4.5399 3.8355 -1.0609 -2.7582 -3.2768 -4.1282 2.9915 2.1517 -1.556 -2.2717 -1.639 -3.5857 -4.208 -4.1335 -2.1239 1.9599 0.5628 0.1574 0.0883 -1.5562 -0.9683 0.5413 1.6735 0.9055 0.4221 -1.1194 -0.7862 2.165 1.1654 -1.2456 0.6959 -0.5085 -1.4665 -1.49 -0.4469 -0.9686 -0.4702 0.1045 1.132 1.5764 0.9181 -0.2679 2.5209 1.3416 1.3573 2.5438 2.975 2.1074 -2.1845 1.2694 -0.8744 -1.8968 -0.977 -0.085 0.381 1.9921 2.3137 0.7289 2.0174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E1316F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3864 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17915748574266429081 11552529 35 18267858394279940322 11578080 2 18194109936406941469 12174731 88 17610044677901486194 12553582 1 17844824757236726365 12596602 18 18342460357362295632 12633257 1 17346325959090197239 12788726 201 18198648650858170157 13009979 54 18412269411229261068 13103583 49 18340211782641508704 13383661 66 16517960555997169035 13583140 156 16987135155861338042 13911987 19 16303485479665799580 14178342 30 18198067984470387526 14787075 74 17767139952434527493 14844126 61 18342450405379849403 14950920 106 18271799082756113192 15475509 35 17760100901206697075 15484559 13 8345789431218093177 16728300 4 18116728309366042001 16752209 62 11891614710271355117 17780758 139 18268983194770120186 19319366 153 17832993024211034180 20693207 138 14201983257720588572 21033648 29 15769235889728243611 23366157 5 17694507348865918705 2838139 119 11167954545017611370 345986 75 18341901826091393297 3472631 163 10303547095189537395 3886686 26 17691130335680710210 392239 28 18058445589952809136 484985 159 17899123919693793334 5104073 3 18340478990069256274 56633871 153 18262239898104085043 6431902 208 17894627020653774178 7970288 3 18042406996469336339 9981440 41 17057227853173076821 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.37 11.6 4.29 2.01 11.07 0.55 -0.24 13.27 -3.77 0.11 -2.33 -0.4 -1.22 -2.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 95 111 60 55 113 32 42 74 99 78 66 64 50 107 86 87 29 69 112 89 102 71 80 35 22 96 61 67 40 63 18 56 52 19 84 33 37 98 43 93 108 68 116 82 92 30 88 41 79 65 25 73 77 76 21 58 103 85 83 75 31 12 90 101 100 2 97 62 38 115 44 114 20 27 36 72 34 24 47 4 51 49 39 54 70 91 23 11 14 48 10 53 94 5 109 106 59 45 13 28 105 6 3 104 46 81 8 15 16 26 9 57 17 7 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.24 10 0.54 11 0.09 12 0.65 13 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.41 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 0.16 24 0.63 25 0.28 3 -0.43 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.42 6 -0.63 7 -0.62 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 2 acceptor 1 4 acceptor 1 7 acceptor 6 11 13 15 16 17 18 rings 6 5 6 10 11 12 13 rings 6 7 19 20 21 22 23 rings 26 0 0 0 0 0 0 0 1 1