4541584 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 35 16 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 21 21 21 22 23 23 24 25 25 26 26 27 28 29 28 3 4 8 11 23 24 22 24 12 13 16 22 46 27 29 14 15 18 30 31 19 32 33 17 21 16 34 20 20 35 36 37 38 39 40 41 42 43 44 45 23 47 48 25 26 27 28 49 50 29 51 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7.1907 -5.1833 -4.8359 -5.9295 3.564 1.5656 4.5743 -5.9832 -0.057 8.3176 -3.6715 -7.4493 -5.3022 -3.6709 -2.4671 -1.2619 -2.4658 -8.1812 -5.0827 -1.2613 -4.9427 1.2402 2.2901 4.632 5.9071 5.9203 7.1219 7.1307 8.2908 -7.7711 -7.7242 -4.3309 -5.8745 -2.4482 -2.447 -7.9479 -7.9203 -9.2631 -6.0326 -4.4465 -4.5969 -0.3703 -5.6157 -5.4435 -4.7454 -0.1399 2.0944 2.2303 5.0009 7.1833 9.2677 -3.2446 0.8324 2.2412 0.258 0.6007 -1.0711 2.6693 0.4696 0.6281 0.7426 -0.079 0.6955 0.8463 -1.473 0.6217 -0.0718 -2.1665 -0.5528 -0.3887 -1.4658 -2.2538 0.1102 1.1993 1.4504 0.6999 -0.6895 1.363 -1.3637 -0.6082 0.9376 1.5511 1.308 1.5988 1.7076 -3.2526 -0.818 -1.4082 -0.4006 -0.8799 -1.1182 -0.1189 -2.0718 -2.0069 -2.1252 -3.3288 1.6418 1.8463 1.7782 -1.2673 2.4463 -1.0732 0.3253 -0.7488 -0.7784 -1.8532 -0.0969 -0.1843 -0.0984 0.7353 -0.3675 0.2584 -0.6059 0.8051 2.0001 -0.5574 -0.5425 -0.4308 -0.4457 0.3554 2.8503 -0.3824 -0.6231 -0.255 -0.2164 -0.0479 0.0761 0.1298 0.1435 0.2477 0.3077 1.8238 0.1783 1.7944 2.5534 -0.578 -0.4069 -0.679 0.9875 0.4242 3.0854 2.3411 3.7931 -0.297 0.1987 -1.586 -0.5299 -0.4099 0.6461 -1.145 0.082 0.1075 0.4002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00454C9000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.7985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333735727694205601 100830 39 18337668624942370316 10299344 5 18411418427799626430 10580692 12 18411418410340273330 11315181 36 17917991715446565429 11524674 6 16660647384184679411 11719270 70 17846494825611648206 13914758 101 15913332368726117498 14251764 18 18202001036019960311 14344974 204 17096950154726901499 14933364 13 18408320004175069612 15021287 119 17894632586472181397 15183329 4 18410849958850036088 15419008 47 13470404448468654922 15461852 350 15985100851040259084 15510794 2 17530684299756641130 1577012 14 18341049713834517820 19611394 137 17895768408338916689 20105231 36 17749113270814068090 20281389 69 18410572902857142069 20554085 129 15195562382369452998 21130935 74 18342736356034560338 21150785 3 7925912565103743896 23081809 10 18201155559234525044 23522609 53 18196117605515016804 23559900 14 18340756148161073184 23569943 247 18042676222658229450 328311 84 18113337492451303362 4073 2 18041841835372031522 4093350 32 16486699069750556166 437795 51 17531250522164445306 444769 64 18408040688949691299 445580 167 8358252636226622746 5104073 3 18272089460989122762 6201320 215 15625388900674151874 6299153 45 18343306942091167874 999808 66 17676494951103639761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.31 28.32 2.41 1.31 26.27 1.11 -0.88 1.79 -5.86 3.26 0.19 -3.39 -0.02 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1144.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 92 142 86 85 35 103 77 143 104 47 12 26 122 108 45 18 150 64 87 40 105 96 131 119 124 3 72 53 4 157 121 94 23 113 95 22 134 14 62 123 127 25 115 58 67 129 101 38 100 146 139 93 59 106 118 117 133 126 125 153 48 65 41 27 42 66 91 83 110 145 132 28 52 148 140 36 15 7 51 114 81 57 39 102 109 16 1 73 88 147 135 155 107 31 84 138 68 78 156 90 69 29 17 49 120 50 6 98 61 76 154 79 55 34 136 44 32 80 63 21 71 130 33 89 13 99 137 97 56 37 141 70 74 144 19 75 8 9 20 149 82 112 152 5 128 46 11 24 111 151 60 54 116 43 10 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.11 10 -0.62 11 -0.01 12 0.36 13 0.36 14 -0.14 15 -0.15 16 0.12 17 -0.15 2 1.45 20 -0.15 21 0.14 22 0.57 23 0.34 24 0.63 25 0.09 26 -0.15 27 0.16 28 0.11 29 0.16 3 -0.65 34 0.15 35 0.15 4 -0.65 42 0.15 46 0.37 49 0.15 5 -0.43 50 0.15 51 0.15 6 -0.57 7 -0.57 8 -0.85 9 -0.55 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 1 hydrophobe 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 10 25 26 27 28 29 rings 6 11 14 15 16 17 20 rings 29 0 0 0 0 0 0 0 1 2