60193183 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 16 8 8 8 7 7 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 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 4 5 15 11 34 8 9 12 8 9 10 25 11 26 12 27 13 14 28 29 16 17 18 30 31 32 33 19 35 20 21 19 36 37 22 38 23 39 24 40 24 41 42 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 10 9 25 2 1 8 5 7 11 26 1 1 9 5 7 12 27 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 36 37 38 39 40 41 42 -3.9775 -1.063 -3.9223 -4.8025 -2.3776 -0.6736 -0.3046 -1.6348 -1.1549 0.5709 -2.0485 -0.8877 1.9354 -0.0353 -4.396 2.6937 2.5851 0.7229 2.0874 2.6592 3.1371 3.2855 3.7633 3.8376 0.2831 -1.7862 -1.2295 -3.0049 -2.1274 -1.0973 -5.441 -3.7622 -4.2742 -1.3565 3.7586 0.2501 2.6774 2.2405 3.0871 3.3444 4.1929 4.3254 -0.5043 -1.7923 -1.7976 -0.266 0.0043 0.9211 -0.2066 -0.2007 -0.5012 1.0802 -1.4671 0.2883 1.0259 2.3052 0.7045 2.1965 -0.2337 3.4761 3.4217 -0.6924 -0.9893 -1.9067 -2.2037 -2.6623 -1.0902 0.6437 -1.575 -1.3411 -2.3199 2.3973 0.5499 0.5677 1.7027 -2.6067 2.1736 4.4311 4.3335 -0.1141 -0.6468 -2.2633 -2.7923 -3.6077 0.355 -2.9707 0.9989 -0.808 0.0068 2.8595 -0.5186 -1.2879 0.7272 -0.5029 -1.998 1.9109 -0.2186 -0.7808 1.5838 -0.2122 0.0724 -0.7744 -0.4902 1.3876 -0.9619 1.6686 -0.6811 0.6343 -0.8033 -1.9694 0.944 -2.5142 -1.3157 -0.9809 1.8625 2.4605 1.1589 -3.4136 0.0076 -0.9845 -0.4837 2.2073 -1.9928 2.6928 -1.4864 0.8529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396799F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17170688949699535628 11578080 2 17699529737018057985 11640471 11 17985561188666608693 12363563 72 18188769436278018066 12422481 6 17984156863737168441 12553582 1 18337944611314470902 12633257 1 18335994073433838395 12788726 201 17826524266618427168 13009979 54 17916328072643867136 13140716 1 18192702346510804392 13533116 47 18189343523435124475 13583140 156 18191593158373899599 14178342 30 17979908638195353224 15042514 8 17759523270674827052 16945 1 17757262683353000428 17349148 13 17988932154394900519 17492 89 18337680831550480027 17818456 19 17988090980555000241 1813 80 18340767040250798990 19765921 60 17624141893957801560 20645477 70 18334569191867876367 20832881 197 17895475808837486777 21033648 29 17274252812690763531 21731516 1 18337382743676665470 22149856 69 11455326324107404413 23419403 2 16406684382770544252 23559900 14 18335984250315897587 23598288 3 17975414612451045006 23598291 2 18272085058325910495 23728640 28 17327160062895810994 3286 77 17894627050222205107 3323516 105 17676205784109748131 394222 165 18055926625808898504 7097593 13 18339926029698081765 7970288 3 18263078825545429778 81228 2 17903337235730843948 8509985 295 17632579353516732449 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.19 7.58 3.31 2.12 4.73 2.74 -0.04 -4.9 -1.34 -3.51 0.65 1.16 -0.88 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.57 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 15 12 2 14 8 6 3 11 9 7 10 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 -0.11 11 0.28 12 0.38 14 -0.15 15 0.11 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 30 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 13 14 16 18 19 rings 6 17 20 21 22 23 24 rings 24 3 3 0 0 0 0 0 1 1