59748399 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 3 1 11 2 10 12 23 3 1 12 1 11 13 24 1 1 17 4 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 -2.3297 -3.6041 -4.7891 4.1718 0.0212 1.3836 1.5632 3.9925 -1.2727 -1.7696 -3.2675 -3.4856 -4.7389 1.2903 2.118 0.1287 3.6006 4.1529 2.8345 -1.0986 -1.3275 -1.5171 -3.8377 -3.4668 -4.7257 -5.6372 -0.7327 3.9409 -3.3875 0.805 5.233 3.7264 -5.6008 2.7993 3.8609 0.4417 -2.1549 1.5953 0.5811 0.3621 2.0846 -1.3947 -1.3907 -0.3995 -0.9865 -1.0085 0.2846 0.3405 -0.1113 0.9604 1.6908 0.9616 0.0503 -1.9066 -1.1733 -1.969 -0.3249 -1.0391 1.1411 -0.4329 0.225 2.3186 1.9832 -2.9392 -2.0727 0.2266 0.3081 1.605 -3.0063 1.2142 0.5763 -0.2719 1.2444 -1.3468 -0.0651 -0.4312 0.3905 0.7647 0.0718 -1.2482 -1.0435 -0.2688 0.5847 0.0946 -0.1385 -0.3782 -0.097 1.004 0.5581 0.8271 -1.4403 -2.0857 -1.9764 -0.955 1.3594 -0.0293 -0.5613 0.1129 -0.8044 0.4037 1.0789 1.9817 1.7798 0.4767 -2.0165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038FB02F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18271518780057833407 10616163 171 18268711786843927687 11089746 13 17703778206881599081 11471102 20 18259697913298925780 11578080 2 17913171430485171729 12107183 9 17979919311410617395 12236239 1 18272369775892042480 12251169 10 18411982451526468301 12500047 106 16630520748018566943 12553582 1 18408037412100699596 12670546 56 18202273728147441457 13167823 11 18341611555201125303 13675066 3 18187081732989366793 13760787 19 18411984680197893559 13760787 5 18040714779464585588 14004511 7 18272087206141847837 14178342 30 18195228134830091530 14251717 144 18334002917773421386 14576447 43 18266450095561979454 15375462 189 18334852805569274426 15442244 35 18410853222671922081 16945 1 18261108621335758444 1813 80 17531251612726909324 18186145 218 18336542819423957772 19026448 4 16487257698655237700 19050596 39 18411975858371977938 19078846 21 18343300366206262424 19422 9 18410852200543643207 200 152 18269542996591784383 20281475 54 18334571360625731742 20645477 70 18114453492179415094 21267235 1 18335988571348617058 21421861 104 17896876543738588914 2255824 54 18191022511660210012 23557571 272 15626225758262180493 23559900 14 16630533929563491308 23598291 2 18411973655264940079 474 4 18119526785017357564 5104073 3 18410851096483652947 5281201 14 16588021299273963750 573450 72 18131343116348010843 58051976 100 18340487863276510821 633830 44 18339929332712821884 7495541 125 15140690188910785436 84936 182 17911516811450946888 9981440 41 17330262282992487473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 9.57 1.91 1.05 3.42 0.2 -0.09 0.16 1.79 -0.14 0.02 0.15 -0.01 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.298 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 64 50 26 61 7 4 49 62 29 69 10 33 16 46 41 32 35 59 48 22 45 2 52 63 40 56 68 37 65 15 27 47 19 43 30 39 24 57 8 13 54 67 23 3 14 44 25 34 5 18 9 28 6 58 38 66 20 60 42 21 17 55 51 12 11 31 53 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 2 2 0 0 0 0 1 2