60511353 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 16 9 9 9 8 8 7 7 7 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 18 18 19 19 20 20 21 22 23 24 24 24 22 24 17 17 17 16 25 10 11 15 13 14 16 21 25 41 12 26 27 13 28 29 14 30 31 32 33 34 35 17 36 37 18 19 20 21 38 23 39 22 23 40 25 42 43 1 1 1 1 1 2 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 2 1 1 1 2 1 2 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 -5.3083 4.8463 2.8235 3.4071 0.3671 -4.1129 3.1965 1.1409 -2.8445 3.0122 3.3918 1.5278 2.4994 0.929 4.2943 0.1913 3.8319 -1.1324 -1.3798 -2.1453 -2.6392 -3.6623 -3.4089 -4.8792 -3.9463 3.611 3.3556 4.4344 3.2088 0.949 1.4063 2.4599 2.9322 1.3743 -0.1374 5.1638 4.6375 -0.5862 -1.9658 -4.1904 -2.1221 -4.4049 -5.8004 0.0434 2.9867 2.3726 2.5232 -2.5109 3.5616 -0.1806 -2.2116 1.664 -0.2513 -1.482 -0.4087 -2.6356 -1.782 0.7214 -2.151 2.1606 -1.6068 -0.2425 -2.4533 0.2838 -0.567 -1.9378 1.7212 2.3827 -1.0584 0.6577 -1.8139 -1.3361 0.3646 -0.2087 -3.394 -3.1252 -2.537 -1.7614 0.5758 0.5251 0.4133 -3.5194 -2.6208 2.1699 1.7184 2.3083 0.4089 -0.5761 -1.1074 0.994 -1.9608 -0.4135 0.0925 0.2254 -0.5031 1.5456 -0.5632 1.9052 -0.0949 1.611 -0.2606 -0.798 -0.2351 -0.477 -0.6245 -0.0337 -0.3121 0.1224 0.2571 0.8896 -0.0918 1.9873 2.0488 -0.4666 -1.636 1.384 2.9771 -0.8861 0.7855 2.2701 1.8501 0.3922 -1.2849 -0.9778 0.0791 0.5823 -1.0088 1.8767 0.9556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B547900000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18339923843670829100 10871710 139 18124592243776235119 11595378 159 17168992175560747365 11615756 256 18413386527474276675 11720765 8 17488477286930034316 11796584 16 8646506140481876714 12173636 292 18268701895475832958 12403259 118 18338783525400505395 12422481 6 18192125176089088592 12596602 18 17530684312546721179 12633257 1 18042391439917513090 12788726 201 16889229477451091206 12925494 130 18266740182639747577 12978246 48 18410290315484096849 13965767 371 17895471406342969174 14251751 93 18337950211487341020 14251764 38 18267866069560980669 14251764 75 18339655519578673393 14341114 328 17968090979645393994 14787075 74 17391912939306958595 14849402 71 17967533472322774474 14950920 106 17168416091286307217 14957384 54 18043802083677464379 151778 21 18343021064514379296 15961568 22 18408042939992810501 17868525 174 17975687290860414866 17974551 9 15073090912654809989 19930381 70 15023586016037215950 21315764 268 18117841006580228845 21315764 371 16660650674039814313 21475661 188 18121495752955454925 21503847 285 18335140852083565066 21860390 5 17698720311622706718 21864079 5 18410005541971937558 22907989 373 18197194019040069495 23227448 37 18411136935569206815 23559900 14 18052542075900656031 245318 6 17316777769336341724 2637199 183 18410579496037636082 38570 142 17242187953618842084 392239 28 17461167826818591739 474 4 17895478132346189246 5081480 168 17055581875697181687 633830 44 18409163320466108126 7288768 16 17751077118802975504 7808743 9 18340204205965959178 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.83 10.67 3.93 1.3 3.4 2 -0.33 8.49 -0.61 -0.85 0.85 -0.78 -0.35 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 49 51 155 93 64 62 81 91 21 98 162 159 56 121 40 61 71 47 90 30 129 60 106 148 109 104 57 156 54 27 92 136 75 78 31 53 16 96 119 122 45 95 89 116 130 151 12 68 142 139 157 39 36 85 132 125 72 58 94 126 100 158 97 76 70 28 111 101 88 14 32 22 133 48 69 124 117 144 115 120 140 150 99 43 163 82 20 137 143 4 59 131 87 103 66 13 50 152 6 112 74 79 83 154 25 118 77 107 46 160 145 128 114 11 113 55 102 141 19 127 105 138 35 123 18 8 38 153 63 110 147 135 86 29 149 161 15 67 146 80 84 26 17 134 34 7 41 33 65 9 44 23 3 37 73 10 108 2 1 24 42 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.33 10 0.27 11 0.27 13 0.3 14 0.3 15 0.27 16 0.54 17 1.02 18 0.09 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 0.1 23 -0.15 24 0.29 25 0.57 3 -0.34 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.37 5 -0.57 6 -0.57 7 -0.81 8 -0.66 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 6 1 9 21 22 24 25 rings 6 18 19 20 21 22 23 rings 7 7 8 10 11 12 13 14 rings 25 0 0 0 0 0 0 0 1 3