67559064 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 7 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 9 11 15 8 11 11 13 9 34 35 6 7 8 23 7 24 25 26 27 10 12 14 13 28 16 29 30 17 31 32 33 18 19 36 37 38 39 40 41 20 42 21 43 22 44 22 45 46 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 9 1 4 12 14 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 -0.8595 1.3655 0.4009 0.7079 3.6499 4.9761 4.1361 2.5092 -0.6517 2.6729 0.3666 -1.101 1.5741 -1.4428 -2.0699 -0.3827 1.6555 -2.0479 -3.2847 -3.2409 -4.4777 -4.4558 3.6906 5.082 5.8703 4.4661 3.6823 3.5999 -0.9323 -2.1738 -1.1687 -1.2491 -2.5254 1.3558 1.0679 -0.623 0.703 -0.7119 2.4421 0.7103 1.8715 -1.1199 -3.3694 -3.2245 -5.4241 -5.3847 0.4826 0.11 -1.1836 2.5921 -0.2469 0.1225 1.171 -0.5871 1.9832 -1.5833 -0.2346 2.52 -1.8413 2.6835 -0.1787 1.8953 -2.9017 -1.3439 0.335 -1.9957 -0.3165 -1.4819 -0.8043 0.1843 -0.2097 1.5432 1.9227 -2.1332 3.6065 2.4158 2.2797 3.7643 2.5861 2.1858 2.3469 0.8329 2.0072 2.3855 -2.6636 -2.9887 -3.8723 -1.7619 1.2217 -2.9013 0.0809 -1.9893 -0.02 0.6725 -1.1173 0.0426 1.4091 0.8121 1.4806 0.5104 -0.1279 -0.4305 -0.1625 -1.5236 -1.2244 1.0059 0.2976 -2.7184 -2.2707 1.0639 -0.1559 1.3766 0.1568 0.9231 2.3422 -0.2643 1.3261 2.4431 0.8465 -0.5396 -1.5636 -1.6838 1.9883 1.0252 0.8954 -0.6296 0.9647 -2.8142 -2.6597 -3.641 -2.9938 -2.8166 -1.8131 1.4448 -0.7635 1.9759 -0.1984 1.1666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406DE9800000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.9833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17631733885004480250 10610426 29 16153973746912997194 10906281 52 18410303505760887089 11578080 2 17630070185824296945 11582403 64 16680273507526314916 11833330 49 17240754052310458173 12363563 72 18041007271059070379 12633257 1 17978787905229120346 13083527 12 17822290236165857940 13140716 1 18054503874836664210 133893 2 17461191955866109029 13583140 156 17899942055677583608 13681431 1 18117020942361825317 14022347 108 17897192163905989811 14115302 16 16515408490555897683 14181834 199 18116442633652917389 14223421 5 18129103325109923986 14251751 93 10952053355271423849 14787075 74 17823133604744648474 14863182 85 18057344948638150423 15099037 37 18334286540012084680 15309172 13 17846210090232162506 15375358 24 18412260627783958827 16945 1 18201166528301189943 17357779 13 18337662053905404613 17876694 64 16226045544391728430 1813 80 17968674760643939649 192875 21 14201398257425993102 19784866 170 18343585148418528506 20261772 1 18200868595379137770 204376 136 17632013160488871770 20600515 1 18041002855806004119 20642791 13 18411136905773558481 20693207 138 18053958246518210902 20905425 154 17396162573322953835 21285901 2 18337108965333986711 21304303 282 16666504340433134885 21452121 71 16805609217171728616 22182313 1 18200306616325520382 229495 10 17059204839725580881 23402539 116 18261944215586445483 23419403 2 18043506495238259669 23557571 272 18262807263241240766 23559900 14 18190749639392288478 2637199 183 13470414391502112210 2748010 2 18127130775469262806 3380486 77 17676493856082424403 394222 165 17609800929526677644 458136 41 17632863027422168566 469060 322 17913172560071295134 57100710 210 17677033669178702330 57527585 21 18058147471888831180 5845 1 10227184899922399481 5902787 121 17968386761448545315 6049 1 18056489352582132958 621550 34 18202282481100932122 7364860 26 18122643896518794957 81228 2 18117296760819043385 9709674 26 18056199076901018983 9925002 15 17480570985828529958 9981440 41 17554564515137469160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.83 7.73 3.06 1.93 1.24 0.92 -1.24 -2.59 4.47 -0.6 -1.24 0.71 -0.04 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 8 44 83 78 95 55 69 17 98 67 29 41 38 96 77 49 64 86 85 74 32 80 73 45 99 65 23 61 34 84 26 90 18 87 79 76 91 88 81 7 68 16 59 48 89 14 52 33 39 92 36 24 94 19 2 43 58 13 35 93 10 53 28 97 30 12 75 66 70 25 51 27 71 63 31 82 3 56 22 11 57 1 6 46 47 54 9 72 60 62 5 50 42 37 20 15 40 4 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.15 11 0.72 13 0.17 15 0.1 17 0.14 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.15 3 -0.62 34 0.36 35 0.36 4 -0.99 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.07 6 -0.2 7 -0.2 8 0.28 9 0.64 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 16 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 4 1 2 3 11 cation 6 15 18 19 20 21 22 rings 6 2 3 8 10 11 13 rings 22 1 0 1 0 0 0 0 1 1