416492 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 17 16 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 16 16 16 17 17 17 18 18 19 19 19 20 20 20 18 11 19 12 17 14 15 12 15 9 15 26 13 16 31 10 12 21 11 22 23 24 25 14 27 28 29 30 18 32 33 20 34 35 36 37 38 39 40 41 42 43 1 1 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 1 1 1 1 1 1 1 9 7 10 12 21 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 -8.4684 3.91 2.8087 -1.1043 4.5471 -0.0977 1.1383 -4.7862 2.4553 3.0391 3.2159 3.395 -3.461 -2.3871 -0.0271 -5.8226 3.6297 -7.1956 2.3794 2.8317 2.37 2.3745 4.0087 2.276 3.9231 1.0562 -3.2906 -3.3554 -2.5183 -2.4354 -4.9162 -5.687 -5.7535 4.5133 3.946 -7.3742 -7.311 2.5976 1.9551 1.6489 1.9345 2.4926 3.4304 -0.4686 3.1737 -1.908 -0.0516 -1.1229 0.7906 -0.1054 0.1602 0.0878 1.4443 1.5553 -1.0368 -0.1388 0.2761 0.262 -0.2726 -2.9939 0.0742 4.1339 -3.8594 0.0437 2.2369 1.5844 1.4015 0.8004 -0.5291 0.3854 -1.2105 -0.2576 1.3564 -0.3007 0.2232 -1.3552 -2.5976 -3.5884 -0.4164 1.1545 5.1626 4.1549 3.7209 -4.248 -3.2737 -4.7012 -1.1255 -1.3932 -0.3012 0.2931 0.9804 2.178 0.4306 0.3676 0.9843 0.5681 -0.9465 0.5673 -0.1541 0.839 1.0734 -0.5607 -0.7437 -0.0061 -1.3554 -1.6954 2.0766 0.9329 1.0637 -1.4856 -1.3042 -0.489 -1.1027 -0.3656 1.7883 1.0226 1.2678 -1.5298 -0.7242 -1.2563 0.1207 0.956 0.1276 -1.6548 -0.349 -2.0559 -1.2023 -2.5563 -2.0543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00065AEC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.4053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 15984814987319037327 13533116 47 17988922250126761891 13836976 161 18341614832667379998 14863182 85 17775003462787170542 15183329 4 17060625495523726553 15475509 35 12391527359690133229 17844677 252 18114180805402026829 20645477 70 18412261705446327251 21304303 282 17477759552451526004 21304303 94 17632312193565988006 220451 1 17917997213658935943 23081809 10 18060423513277760401 23522609 53 17916048861933287993 23559900 14 18412543240694738778 239999 70 18333167271445265106 29717793 49 18408600341080177809 3004659 81 18342173345492440299 3060560 45 18338812203682968620 34797466 226 18113898278300415781 46194498 28 18333730199886614877 5281201 14 18260829250460538693 59682541 52 18411696583003877413 60123966 16 18187081767275083709 6025842 7 18411140259683924822 7164475 11 18199756847057707184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.87 16.87 3.96 1.56 52.3 0.2 -0.04 -1.09 6.13 -10.38 3.5 -0.93 0.05 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 65 137 83 125 109 94 154 32 153 207 59 134 66 174 181 70 178 26 184 23 122 19 105 160 156 81 58 9 119 104 110 51 131 12 93 203 143 43 149 22 204 177 186 195 101 44 40 138 115 20 193 201 169 132 68 151 162 126 175 202 6 187 150 205 188 118 170 198 29 200 33 21 168 183 103 167 159 85 27 176 155 82 28 194 208 189 76 10 77 136 56 80 147 62 152 72 107 78 163 41 171 145 69 57 144 74 192 13 172 63 206 97 141 91 67 190 36 165 46 98 182 96 120 55 99 166 16 124 100 179 54 88 116 180 24 142 47 139 128 5 61 164 157 135 191 4 113 42 158 129 48 53 185 11 108 112 197 121 196 25 87 34 140 148 14 7 15 64 89 84 45 130 79 161 173 31 38 92 127 18 133 17 60 199 90 73 146 8 35 102 39 71 37 49 52 2 117 50 111 75 123 106 30 86 95 114 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.29 11 0.23 12 0.66 13 0.27 14 0.28 15 0.78 16 0.27 17 0.28 18 0.29 19 0.23 2 -0.46 26 0.37 3 -0.43 31 0.36 4 -0.43 5 -0.57 6 -0.57 7 -0.73 8 -0.9 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 19 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 20 1 0 1 0 0 0 0 1 2