44350018 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 16 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 15 9 13 11 16 12 25 26 6 7 8 12 17 18 10 19 11 20 10 11 21 22 14 23 24 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1.1498 2.4422 1.1248 -5.3049 -1.7047 -3.1929 -1.047 -0.9703 1.0794 0.345 0.4217 -3.8493 3.0164 4.5246 0.435 1.5301 -3.5019 -3.5579 -1.6311 -1.478 -3.5137 -3.5475 2.7166 2.6721 -5.6025 -5.7037 4.8438 4.8855 4.9992 0.9294 -0.6342 0.5884 2.085 0.6564 2.1848 -2.6074 0.0507 2.4092 -0.0002 0.2127 0.2802 -0.9879 1.351 0.0881 -1.0501 1.2888 -0.0444 -0.2798 -0.2842 -3.6819 3.2553 1.2789 -0.4132 -1.8665 2.2888 0.6667 -1.0435 0.4631 -1.2654 0.9331 -0.1617 -1.0147 0.6942 -0.5286 -4.6563 -3.8307 -3.2494 4.0991 3.6415 2.7146 -0.95 -0.1974 0.3289 0.7987 -0.3947 -0.4635 -0.6627 -0.0617 -0.2653 -0.5979 0.0026 0.8858 1.0644 0.9338 0.3247 -0.7455 -0.7998 -1.233 -0.928 0.1509 1.6497 1.2206 1.8127 1.3959 0.5174 1.7225 0.183 0.5998 1.8882 0.2888 0.1538 1.3171 -0.3263 -1.28 -1.4362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A4BA4200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18270954756404610904 12251169 10 18411981377663234131 12633257 1 18262535761716675091 12644460 14 18188496894527678896 13140716 1 18269270334523649723 13380536 305 18340218486711255988 14178342 30 18197784297343140617 14252887 29 18340774732373747843 14790565 3 18339656597916079964 15209294 21 17489587822963301609 15490181 8 18198340864890712158 16945 1 18412824677106310421 18785283 64 18262530315371472133 193761 8 17834104626155650750 20028762 73 18129098012547635559 20511035 2 17841140362449353180 20645476 183 18120098535295049684 20645477 70 18335136523241554575 20671657 1 18121215643462222988 20739085 24 17983598324429913739 20871998 22 18267028258468449783 21029758 27 18333166159391684900 21501502 16 18123747827245899623 21637258 2 16009017398029186466 22182313 1 18126000460183215269 22224240 67 18271800241986183603 2334 1 17980473782824276453 23558518 356 17980750859623139806 25147074 1 18054220196615590333 2748010 2 17981603771434580949 43471831 8 18193546779999222538 465052 167 18113624503593607163 568465 68 18339938094298328299 58807428 26 18270384053930264490 589210 1 17833261305121842974 81228 2 17187837061683727709 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 316.4 6.56 3.34 1.02 5.09 0.85 0.07 -0.21 3.34 -2.2 -0.68 -0.13 0.14 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 620.608 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 7 30 17 13 24 29 10 14 28 11 27 25 3 22 20 5 18 9 16 12 6 21 23 26 19 15 2 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.33 10 0.1 11 0.08 12 0.27 13 0.28 15 0.23 16 0.28 19 0.15 2 -0.36 20 0.15 25 0.36 26 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 -0.15 8 -0.15 9 0.08 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 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 8 9 10 11 rings 16 0 0 0 0 0 0 0 1 1