51486338 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 16 8 8 8 8 7 7 7 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 13 13 13 14 15 15 15 17 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 16 18 11 12 21 25 22 26 9 12 28 11 17 34 14 16 11 13 27 12 14 29 30 31 32 33 18 16 19 20 24 35 36 37 21 38 23 39 22 23 40 41 42 43 44 45 46 47 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 6 11 13 27 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 46 47 48 49 1.054 -2.4297 -3.9674 3.3861 5.7121 -3.1435 -4.6546 0.1706 -4.1221 -2.0108 -3.6202 -3.1478 -4.366 -0.7654 2.3415 1.1721 -4.4314 -0.4621 2.3044 3.5089 3.4344 4.6017 4.6389 -4.2223 2.155 6.8635 -5.0597 -2.3784 -1.7727 -2.3658 -5.1209 -4.7118 -3.4499 -5.6136 -5.3074 -3.5563 -1.0378 1.373 3.6122 5.512 -3.3418 -5.0869 -4.0805 1.9041 1.3435 2.2969 6.6788 7.2411 7.6498 -2.8534 1.4804 -2.1999 2.305 1.5563 -0.6422 1.6649 -1.6706 0.3827 -2.7563 1.2386 -1.8655 1.2306 -2.6158 -0.8623 -1.7068 2.4553 -3.3545 0.3287 -1.238 1.1443 0.7686 -0.4226 3.917 2.6159 1.0995 -0.1071 -0.4255 -2.5476 -3.7936 1.9996 0.6121 1.7405 1.4299 2.3345 2.0618 -4.1384 0.5812 -2.1637 -0.7798 4.058 4.3221 4.5029 1.8747 2.7642 3.5705 1.0417 0.1565 1.8472 1.5384 0.3506 0.2675 -1.2919 0.0331 -1.2447 0.984 -0.5836 -0.9929 -1.0466 0.1626 -0.5841 -2.2315 -0.2118 0.2046 0.2671 2.172 0.9127 -0.5205 0.8693 -0.5805 0.0841 0.809 1.8344 -1.9419 0.7402 -0.7041 -1.8774 -2.0967 -1.0148 -2.0366 -3.0665 -2.5511 0.7459 2.8168 2.6998 1.3841 -1.0167 1.4273 1.3443 1.1992 1.2979 2.7478 -2.7085 -1.2213 -2.4594 1.8183 0.3304 0.5925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03119E8200000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18041566949117550910 12107183 9 18266451006649285146 12390115 104 18408609170926868206 12788726 201 18052557730892360821 12978246 48 18262236728423034263 13583140 156 17241045384484558403 14251764 38 18057319707342367672 14251764 75 17914346675693057393 14466204 15 18114730621218531626 14765038 42 18408892832411243108 14950920 106 13984665845110013039 15119646 57 16988857076711169753 15163728 17 18059863830914068007 15420108 30 17118610173654469466 21033650 10 18197518387834182934 21133410 221 14597457090512201677 235170 7 14979944874664363565 328310 18 16917077663003802355 38570 142 18337123267317047758 392239 28 17970361510408212539 397830 11 11963671179855299644 445580 125 18343028770150126806 46194498 28 14691129601381791435 474 4 18261105245101391899 484985 159 8430325589093715945 5048184 11 18200037214291356481 5104073 3 18259979366901696530 5895379 119 18341618169841105964 6299153 45 18262222345342873778 6328613 192 18189336935213976124 6700243 42 17196887047118394710 7064713 232 18342172224368812848 7288768 16 18334869273086051323 7808743 9 18201718414761820027 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.5 13.11 4.45 1.79 7.41 0.29 -0.01 -11.32 -2.29 -3.42 -1.29 -2.07 -1.28 -3.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.1 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 3 129 100 61 108 59 37 94 148 28 25 118 111 114 53 63 41 51 123 155 48 102 86 144 39 137 153 67 20 134 80 35 140 5 8 105 60 50 30 17 157 69 109 95 52 79 56 112 54 82 87 22 78 46 44 107 156 14 83 113 101 159 7 135 34 77 21 2 33 66 70 142 143 91 160 31 12 32 57 97 88 124 139 26 93 36 127 98 38 73 40 19 27 15 162 10 72 29 92 158 145 89 115 24 43 165 149 163 18 122 121 13 104 42 62 120 130 45 55 49 150 138 76 85 99 74 152 75 161 106 65 146 23 68 11 110 96 64 141 126 4 81 84 125 116 9 71 131 128 58 151 132 6 117 90 136 119 147 133 47 16 1 154 164 103 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 0.24 11 0.57 12 0.57 14 0.05 15 0.05 16 0.33 17 0.3 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.08 23 -0.15 25 0.28 26 0.28 28 0.37 3 -0.57 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 14 16 18 rings 6 15 19 20 21 22 23 rings 26 1 1 0 0 0 0 0 1 4