60079258 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 8 8 8 8 7 7 7 7 7 7 6 6 6 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 22 22 22 23 23 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 13 14 11 39 12 40 15 44 13 17 18 18 19 17 24 21 22 45 21 24 27 28 52 12 13 16 14 33 34 15 35 36 37 20 38 19 41 21 42 43 23 46 47 25 48 49 50 26 28 27 29 30 51 31 53 32 54 32 55 56 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 11 2 13 12 16 2 1 12 3 11 14 33 3 1 13 1 5 11 34 3 1 14 1 12 15 35 3 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 -4.5261 -5.279 -5.6672 -6.0687 -2.3219 -0.2121 -2.1117 1.9446 0.1838 4.3492 -4.2078 -4.7259 -3.7972 -5.3662 -5.4706 -3.1494 -1.6325 -1.426 -0.3266 -2.9473 0.598 2.9381 3.4814 -1.126 4.0853 5.3734 5.5138 3.4799 6.4367 6.669 7.5983 7.7105 -3.9005 -4.0854 -6.364 -4.4882 -6.0907 -2.4733 -5.9494 -5.2279 -1.7146 -2.1433 -3.5506 -6.1291 2.217 2.5471 3.7573 2.6842 4.2437 -1.4225 2.5088 4.1635 6.3657 6.7573 8.4217 8.6218 0.5991 -2.4223 -1.1993 2.7442 -0.323 -0.4727 1.5308 1.4005 2.3544 -1.7712 -1.5918 -0.6212 -0.6381 0.4665 1.8032 -2.5151 0.6529 -0.9719 0.5434 -3.7527 1.4392 2.2982 1.8068 2.3435 0.4257 0.0907 -1.2934 -0.7398 0.8344 -1.9736 0.1675 -1.215 -0.205 -1.025 0.1737 2.1903 1.7182 -2.1418 -1.8604 -1.939 -1.7963 -4.3587 -4.1892 3.5865 0.6883 3.3179 2.3542 1.8081 2.5095 3.0893 -0.9293 -2.7431 1.9127 -3.0498 0.736 -1.7127 -0.8869 -0.4099 1.9985 0.1061 -1.2181 -1.9222 0.3374 -0.8806 0.4294 1.0708 0.0562 1.1144 -1.0906 0.2688 0.9824 0.5684 -0.5566 -2.026 -1.0072 0.1039 -0.4796 -0.3703 0.9707 0.7763 0.8948 0.3915 0.5134 1.3048 -0.1577 0.1119 -0.5637 -0.4301 1.7055 -2.0759 -0.0817 1.264 1.8803 1.334 -0.8329 2.4511 -2.6634 0.5087 -0.6837 0.5882 -1.5488 -0.2735 -1.097 1.7248 1.3291 1.506 1.7408 1.2767 -0.2687 0.2155 -0.988 -0.7519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394BC9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.9623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.212 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11456790 92 17987813998873054953 12107183 9 18409169874981580993 12236239 1 18412262844177182500 12422481 6 17989486307701438036 12592606 108 18413103979183036079 13690498 29 17967809415054898452 13782708 43 16877929547819035600 13911987 19 12252174191324094665 13914758 101 12103846735679392156 14341114 176 18410572894836419402 14420673 8 18410857663473213134 14767858 380 12324240585254224384 14840074 17 17313380106786941979 14856354 85 18409169939126496359 15289351 153 9511468793508056716 15352257 5 18334576850274866186 15361156 5 17749395892103512356 15537594 2 17458054954686524378 15799311 1 18187940515973946982 19304144 158 11097846419782289162 23516275 137 17971491597507301282 23522609 53 18116459027470013092 23559900 14 18337382842144778848 24771750 20 11748666026986980966 2838139 119 12463573975833642483 3117164 225 18341328972159873081 44880168 125 16845287186847914742 46194498 28 17095520734593323100 474113 269 18197773518020284783 5104073 3 17988083421148587761 57724786 102 13901326214885721042 6086070 43 16486674923143548553 6371009 1 10735872876908821306 7226269 152 18130506345282138001 7237137 82 11169916091410840561 999808 66 17749681756932666371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.18 19.55 3.12 1.4 20.83 0.89 0.18 5.26 -2.98 -2.86 -0.52 -0.87 0.23 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1332.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 173 18 31 34 155 116 3 67 106 81 102 52 76 150 120 63 118 108 134 130 51 188 186 183 113 175 38 43 170 177 39 15 142 127 82 90 45 114 98 60 7 189 107 166 88 56 145 159 33 192 160 21 176 146 152 123 48 96 17 172 111 138 125 13 191 10 75 168 74 193 72 137 135 156 178 26 49 169 57 126 94 100 32 132 50 79 95 24 190 140 78 139 115 124 20 61 25 64 92 83 66 131 29 154 5 158 86 180 121 147 122 109 47 112 179 164 35 187 46 148 182 54 163 151 103 28 104 97 77 40 165 153 85 36 9 2 59 44 99 30 144 128 37 87 105 185 22 129 42 6 8 70 89 143 23 19 65 55 133 157 84 73 184 58 27 80 101 167 62 53 12 4 11 174 110 136 41 119 161 69 141 149 16 171 162 14 91 181 93 71 117 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 0.03 11 0.42 12 0.28 13 0.54 14 0.28 15 0.28 16 -0.29 17 0.11 18 0.04 19 0.23 2 -0.68 20 -0.3 21 0.41 22 0.37 23 0.18 24 0.47 25 -0.18 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 0.05 50 0.15 51 0.15 52 0.27 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 18 cation 3 5 7 17 cation 3 7 9 24 cation 5 1 11 12 13 14 rings 5 10 25 26 27 28 rings 5 5 6 17 18 19 rings 6 26 27 29 30 31 32 rings 6 7 9 17 19 21 24 rings 32 4 1 3 0 0 0 0 1 3