60195841 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 8 8 8 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 9 49 12 50 15 56 23 57 23 7 8 24 25 9 26 27 10 28 29 12 30 11 31 32 13 33 34 16 35 17 36 37 15 18 38 39 19 40 19 41 21 42 43 20 44 45 46 22 47 48 51 52 53 23 54 55 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 12 7 30 2 1 12 2 9 16 35 1 1 15 3 19 14 40 2 1 16 12 41 19 46 15 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 0.8378 -1.6915 -0.5337 -6.9963 -5.2032 2.4739 1.7402 3.8062 0.4538 4.5653 5.8664 -0.5943 6.6302 -2.6813 -1.6301 -1.1465 7.9005 -3.9297 -1.1003 -5.0052 8.5944 -6.2853 -6.0714 1.8437 2.6656 1.5105 2.4201 4.4426 3.6139 0.0047 4.793 3.9185 6.53 5.6356 -0.1759 6.8907 5.9526 -2.234 -2.9655 -2.0634 -1.6053 7.6496 8.6009 -4.3672 -3.6414 -0.6379 -5.2695 -4.5808 0.0252 -2.0497 8.8914 9.4939 7.9339 -7.0139 -6.7203 0.104 -6.871 -4.0182 -2.8626 1.9615 -0.3701 0.6814 -1.5724 -2.4195 -1.0103 -3.074 -0.1926 0.4134 -2.1064 1.3152 2.1361 1.1822 -1.1329 1.9643 1.4152 0.1989 2.3465 2.884 1.6363 0.6242 -0.7313 -2.1736 -1.7998 -3.2116 -1.8384 -0.3829 -3.6613 -0.8268 0.6164 -0.3992 0.9979 -1.5866 0.7272 2.1078 2.7245 2.8675 0.6661 -1.5491 2.5395 1.1799 0.8374 0.6921 0.6123 3.095 2.8945 -4.442 -3.4064 2.3346 3.3177 3.7033 2.3708 1.1229 1.3523 -1.0229 0.4833 0.5775 -2.2727 1.3798 2.2903 -0.0037 -1.0447 -0.5125 -0.5225 0.5343 -0.0027 0.061 0.9735 -1.2025 -1.7907 -0.9431 0.4197 -0.6912 -0.7853 -0.1173 1.4121 0.3267 1.4309 0.3054 0.8931 -1.9195 -1.3842 -0.8483 -1.3917 -1.3332 1.3995 0.8953 -0.324 -0.9024 0.9295 1.8626 1.3156 -0.3903 -1.9701 -2.6558 -1.8367 -0.4794 0.1096 -1.5152 0.0795 0.1082 -0.8741 0.7332 0.8085 -0.1453 2.311 0.9642 1.7128 0.6864 -0.539 -2.6831 2.1012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396840100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.3811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.889 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259703393904269704 10074138 170 17967818304983534875 11135609 201 18413101775501004810 11273773 42 17346602971654163544 12596602 18 17845377653146467419 12712778 12 16226631657594374865 12760667 363 9295291681381462452 13885169 86 18341894121532494056 14251764 75 18411974750850456290 15052358 14 10807928246216564413 15183329 4 10879989134499605437 15519825 34 16298671676183327568 16126227 98 18341611555512368128 20621476 91 17313394392180107301 21307412 95 10087636022291571973 21401589 2 18408876335330738478 23559900 14 17100603548877901135 3246875 12 18410293605665915459 437795 51 18202565068384456577 444735 79 18261118487023343691 5104073 3 17828207593367006801 5207 123 9078820896872119583 5718773 13 10665222649464977848 59682541 35 18334301972293627729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 21.24 4.11 1.66 24.83 2.93 0.01 -24.82 -13.28 2.48 -0.12 -2.01 -0.79 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 830.327 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 50 172 47 19 168 39 77 56 57 162 152 81 61 43 84 150 11 101 91 158 58 132 164 166 102 161 18 137 42 128 89 30 146 124 178 151 142 40 55 5 115 174 135 112 125 119 95 107 73 72 31 139 35 163 69 67 46 131 96 121 62 105 29 44 74 26 144 120 117 118 27 53 111 82 114 147 78 17 100 138 176 37 9 145 122 136 175 171 157 79 94 104 134 103 153 177 41 129 156 106 98 113 90 143 170 160 109 12 34 126 173 141 159 21 80 10 60 13 48 155 68 165 2 116 88 130 108 32 70 65 167 92 15 71 25 99 85 149 133 51 38 148 97 8 49 7 24 3 59 87 45 28 123 20 140 75 14 22 52 86 63 66 76 6 93 54 23 110 36 83 16 169 127 4 64 154 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 12 0.42 15 0.42 16 -0.29 19 -0.29 2 -0.68 22 0.06 23 0.66 3 -0.68 4 -0.65 41 0.15 46 0.15 49 0.4 5 -0.57 50 0.4 56 0.4 57 0.5 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 14 18 20 22 hydrophobe 23 3 3 0 1 1 0 0 1 1