14560952 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 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 10 11 12 9 24 12 25 13 26 14 8 14 23 9 12 16 10 17 11 18 13 19 20 21 22 15 27 28 29 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 1 1 8 7 12 9 16 2 1 9 3 10 8 17 2 1 10 1 11 9 18 2 1 11 2 10 13 19 1 1 12 2 8 4 20 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 -1.4672 -1.3073 0.5246 0.0185 -4.3336 3.2276 2.0828 0.7402 -0.0689 -1.5009 -2.1265 0.0195 -3.5039 3.2138 4.4815 0.806 -0.0752 -2.0946 -2.2238 0.558 -3.9435 -3.4563 2.1909 1.4386 -0.039 -4.4071 5.3433 4.5683 4.4746 1.5704 -1.2464 2.0719 -2.2221 0.3848 0.6436 -0.3264 -0.1255 0.7778 0.9046 -0.4676 -1.4646 -0.3479 0.0778 -0.2303 0.3809 0.3752 1.5174 -0.9938 -2.0495 -1.3348 0.1637 -0.7825 1.9599 -3.1598 -0.1153 -0.0871 0.4407 -1.2677 -0.8619 -0.79 0.8942 0.9078 0.3263 -1.3781 0.4019 -0.0923 0.8427 0.3311 0.0918 -0.3012 -0.5472 -0.288 0.4629 -1.0645 1.863 1.0171 1.0502 -1.0559 -0.7274 -1.5141 1.3034 1.2068 0.6575 1.157 -0.1948 1.3219 0.8095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DE2EB800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18344147003102437678 11206711 2 18340759377997481613 11401426 45 18131063835893710675 12119455 92 16515676749733647634 13024252 1 18114181942803228914 14115302 16 18261679259322733670 14614273 12 18263078821175582997 14911166 2 18271801341661023167 14943859 89 18413106169025682074 14993402 34 18412266150768756685 15775835 57 18410573976577464247 16945 1 18202004351987985163 17846911 113 18343863312144064018 18186145 218 18410851092209926828 18511873 20 18060138777624293257 187816 3 18413110563098829794 20201158 50 17989209261147200134 20279233 1 17131838681336650934 20645476 183 18042135412949455782 21501502 16 18120645830525069745 23402539 116 17988914566213569294 23402655 69 18128240205078988725 23559900 14 18343581880866060608 265663 24 16805321093569735170 2748010 2 17980469384862297507 3250762 1 17692247851800283250 53655031 270 18340767057177330707 537710 114 18410859858206477348 69090 78 17846491547897187222 81228 2 17986975002075209488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 6.5 1.63 0.96 2.11 0.06 0.1 -0.25 0.58 -0.31 -0.27 0.28 -0.07 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.866 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 10 6 12 13 8 5 11 3 1 7 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings 15 5 5 0 0 0 0 0 1 2