3155218 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 16 8 8 8 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 6 6 6 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 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 18 19 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 29 29 29 30 30 31 31 32 12 16 9 19 10 29 24 13 16 24 25 43 28 11 14 15 10 17 11 33 13 20 21 17 34 18 35 18 36 28 24 37 38 22 39 23 40 23 41 42 26 27 30 44 31 45 46 47 48 32 49 32 50 51 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 15 8 35 18 16 28 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 5.6104 -2.7833 -1.4317 -5.2079 5.5968 -5.757 2.0764 1.309 -1.4356 -0.7572 0.6232 7.1365 6.9266 0.6464 2.7641 4.8236 -0.7338 3.4107 -3.5715 8.4266 8.0492 9.5202 9.3364 -4.9374 -7.0931 -7.756 -7.7098 2.6619 -1.936 -9.0729 -9.0267 -9.7081 1.1472 1.1823 3.3308 -1.2477 -3.686 -3.1126 8.5778 7.917 10.5274 10.199 -5.3653 -7.2704 -7.2499 -2.6406 -2.4625 -1.1144 -9.6037 -9.5227 -10.7334 1.9247 -1.4005 -2.1942 -1.516 -0.6503 0.6586 2.3929 -0.8766 -1.2306 -1.6292 -1.4512 1.1254 -0.2549 -0.4758 -0.6879 0.4078 -0.6538 0.3923 -0.2275 1.6797 -1.1083 0.813 -0.5633 -0.4512 0.8138 2.0033 -0.2264 1.4956 -1.3123 2.1568 -0.0728 1.1188 -1.7651 -0.027 -1.5237 -0.3458 -0.0413 0.6438 2.7533 -2.1849 1.2216 -1.2219 1.4615 2.8182 -1.1761 -0.596 -1.9098 -0.7806 3.0845 -0.8802 1.2383 0.0332 0.8851 -1.4103 -0.0814 -0.1127 0.6267 -1.0106 0.5962 0.7816 -0.3702 -0.4635 -0.0376 -0.1125 1.7468 0.4981 -0.0396 1.84 -0.0163 1.0776 -0.0276 -0.1797 -0.0949 -0.1701 0.4659 0.1872 0.441 -0.4882 -0.5645 -2.4113 0.0075 -0.9219 -0.674 -1.3631 2.5791 0.907 2.7465 2.1508 0.5934 0.0309 -0.2386 -0.0885 -0.2219 1.1146 0.9708 -0.7182 -1.9776 -3.1605 -2.9016 0.2004 -1.4529 -1.0117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030251200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.3731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14562529574909874115 10076449 9 12175622880104179531 10162869 55 14836403640870523576 10190206 1 16773803567791586291 10625338 86 16732977622683390125 106641 1 11458427937938204090 10904742 90 18413387635644859175 11061554 47 18260541226002314196 11135609 99 9511165361930937993 11409948 35 17313659332013498362 12664476 115 18113896061876173908 13383668 1 15338565934530869460 13540713 4 14564189755484350499 14117953 113 17989216945471453524 14150022 121 14779537955854318671 14344974 52 18410009971027296507 14428016 86 18409171000357516409 15247644 1 14261352453362255372 15301273 46 14923942315197998619 15347591 1 17971483050363566632 15461852 350 17775564269298398319 155225 1 18186519883249238617 15840311 113 18259988193544604404 15849732 13 18343304786165252182 15890870 6 18342737404311899109 16087824 20 18260267421356996884 1754911 235 18411697682357437853 1818759 1 10592043565786982001 18335252 114 18412543214835445681 20105231 36 11818987466753322280 20505436 4 18408315588569790819 21057603 130 10519983786227528231 21585481 151 10087630517335767957 21585482 111 17896032149602001261 21792934 111 18411414026302498664 21792961 116 17846784014233648979 21792965 68 18261681381480021465 21895431 317 13038643799838993380 23576562 1 17702372035216674969 249057 3 16487251101369167312 3178227 256 13839986616391189522 3552219 110 12035448328881376422 3633792 109 18343589516985974074 395649 100 18336825390715152687 4461854 278 11746943079112614945 45266715 3 15195296313197606564 4760202 170 17988077911639971024 4874694 18 16845574223997671102 57303763 39 10881985877528106384 57527306 92 18334011692217722233 57527452 28 10519985976170797273 5937810 71 18129948859197446345 59682541 35 11314311663420050204 6009941 240 18041003972302654226 6081469 158 17489590052552624296 636775 8 16343415194876292071 6691757 9 16701751539277769791 9663363 56 18408323286358128778 99344 41 18342459244285621879 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.84 34.98 2.09 1.27 13.73 0.6 0.14 17.49 4.98 0.7 0.38 1.15 -0.47 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.221 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 67 217 124 100 41 164 173 119 246 236 162 134 5 233 17 84 194 203 231 86 125 228 135 210 230 180 220 27 191 195 26 189 213 73 131 111 110 193 176 235 101 104 138 74 196 167 128 149 136 132 143 218 52 186 16 229 120 158 94 147 31 192 81 13 178 215 244 54 153 28 212 127 170 161 248 237 190 59 175 88 140 242 118 165 37 226 122 21 245 239 62 181 51 48 121 144 174 202 117 172 29 109 68 78 92 227 130 179 142 211 23 102 222 82 200 219 155 115 60 50 171 225 133 9 35 168 44 187 145 154 238 205 38 184 10 36 80 89 156 166 7 99 150 114 103 34 160 97 61 129 107 185 201 8 56 232 55 206 33 69 137 76 113 19 3 208 243 177 106 98 14 214 241 49 116 66 79 105 223 141 198 247 83 95 112 221 152 42 96 197 12 4 224 188 15 199 209 11 240 72 183 20 169 207 25 64 30 108 47 45 123 139 43 91 39 24 90 159 70 6 93 157 75 148 182 204 146 53 126 65 58 234 18 57 71 40 22 46 2 151 63 216 77 32 85 163 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 0.08 11 -0.15 12 0.04 13 0.23 14 -0.15 15 -0.18 16 0.33 17 -0.15 18 0.11 19 0.34 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.12 26 -0.15 27 -0.15 28 0.49 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.55 7 -0.56 8 0.03 9 0.08 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 12 13 16 rings 6 12 13 20 21 22 23 rings 6 25 26 27 30 31 32 rings 6 8 9 10 11 14 17 rings 32 0 0 0 1 0 1 0 1 2