70689550 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 16 8 8 8 8 8 8 7 7 7 7 7 7 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 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 24 24 24 5 6 7 13 16 17 14 31 15 32 18 16 19 20 20 21 19 23 22 23 22 24 35 36 37 15 16 25 17 26 27 18 28 29 30 21 33 22 34 38 39 40 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 14 3 16 15 25 2 1 15 4 14 17 26 1 1 16 2 8 14 27 1 1 17 2 15 18 28 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 4.5774 1.416 -0.2498 1.9049 3.7482 5.8355 3.6649 -0.8159 -1.6455 -2.8815 -4.8311 -4.6434 4.9213 0.6383 2.0144 0.2071 2.5598 3.2923 -2.1745 -0.5471 -2.6702 -4.0539 -4.2059 -6.0612 0.7159 2.6308 -0.2544 3.2056 4.149 2.6267 0.154 2.807 0.4607 -4.8587 -4.0265 4.1195 5.5902 -6.51 -6.5359 -6.2815 1.9173 -0.82 -3.0842 -3.7339 0.6318 1.4436 2.6802 -0.2668 1.7507 -1.5041 -0.0683 2.2538 2.8581 -2.0563 -2.5718 -1.3521 -1.4389 -0.3759 -0.3964 1.04 0.8654 1.0096 -1.2408 2.4589 -1.3373 -2.8288 -2.0341 -1.8001 -0.8158 0.0876 -3.5468 -4.0052 1.4174 -2.0822 3.035 3.3042 2.4595 2.2383 1.8316 3.5033 -0.1073 1.029 -1.2243 0.3592 0.4767 -0.6547 -0.9396 0.2106 -0.2485 0.5309 0.2244 -0.3223 1.2843 -0.8332 -0.4613 0.4491 0.3987 -0.4087 0.2614 -0.0988 -0.0262 -0.0394 0.4892 -0.3492 -1.6579 -1.3275 1.1734 1.2072 -0.9299 -1.1446 -1.9782 0.6008 -0.2051 0.6957 -0.5144 1.7479 1.9556 0.6247 -1.1105 -0.5907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436A30E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.5811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412832382298978520 11578080 2 16589127356305389407 12403259 118 18335689572789119114 12769317 202 18342170064311531928 12788726 201 16886409217821705354 13955234 65 18265897951667218738 14341114 328 17313380179901528392 14528608 73 18342454833411912701 1454969 45 18268431424748952303 14790565 3 18338520870817784092 15196674 1 18408605855058608617 15375358 24 18338797785251064547 15961568 22 18113620062328956701 17980427 23 17822015345368334909 1813 80 13470407751693656602 21033648 29 18270110348797494216 21304253 335 18187654561499529229 21452121 103 18336262362596972322 23227448 37 18055352698214220812 23559900 14 18194681466960883259 245318 6 17388558252248043892 2838139 119 18341045324293603548 3298306 158 18342175600371401972 34797466 226 17988931054841146493 34934 24 18408601440343859775 350125 39 18336546028429055454 474 4 18335143098398862088 5104073 3 18187933824710137225 67856867 119 18336257951602665258 7064713 232 18263078971890192316 7808743 9 18123184873636217296 9709674 26 18053103926484984623 9981440 41 18262240022716205162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.66 11.94 3.81 0.89 2.75 0.87 0 -11.77 -0.11 -2.71 -0.41 -0.51 0.03 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 149 147 83 47 37 170 167 129 28 181 102 196 186 116 112 38 164 90 154 130 31 109 141 2 176 108 4 46 93 73 159 6 125 200 179 138 163 69 30 153 189 104 82 86 29 142 26 85 79 101 74 3 192 55 17 27 65 184 111 80 194 36 81 78 190 139 12 14 34 62 42 114 77 97 95 160 197 161 40 72 33 128 103 58 99 140 21 193 63 107 148 185 18 144 105 35 198 67 134 96 120 146 106 178 165 88 5 9 53 177 24 13 41 152 133 60 92 162 126 191 71 75 94 68 180 16 113 156 44 187 87 183 169 91 174 135 110 121 56 32 22 66 39 100 51 172 188 173 20 117 15 132 11 64 136 155 8 25 54 175 157 124 48 127 89 145 195 131 10 50 59 98 7 123 52 61 23 143 19 168 137 49 84 70 118 122 150 43 151 119 166 158 76 57 182 115 199 45 171 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.62 10 -0.57 11 -0.62 12 -0.87 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.47 24 0.37 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.15 35 0.4 36 0.42 37 0.42 4 -0.68 5 -0.46 6 -0.65 7 -0.65 8 0.05 9 -0.57 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 16 1 12 cation 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 11 23 cation 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 10 11 19 21 22 23 rings 24 4 4 0 0 0 0 0 1 3