60673874 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 6 7 9 11 21 34 21 6 8 9 8 17 18 22 23 12 13 14 15 16 21 24 25 15 26 16 27 28 29 19 30 20 31 20 32 33 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 3.0386 -0.0039 -7.6484 -5.7055 2.8705 2.1798 4.4792 4.1914 0.7353 -4.1438 -1.3662 -5.6284 -3.5469 -3.3516 -2.1583 -1.9629 5.7708 5.2352 6.7856 6.5235 -6.294 0.565 0.444 -5.9042 -6.0445 -4.1529 -3.8056 -1.6987 -1.4133 5.9828 5.0416 7.7926 7.3254 -8.0785 1.51 0.4732 -0.6517 -1.7476 -1.063 0.0367 0.6281 -0.74 0.0706 0.5544 0.5005 0.5828 0.9105 0.1711 0.8836 0.1442 1.1121 -1.654 0.1865 -1.1791 -0.7289 0.7655 -0.9447 0.8283 1.3686 1.209 -0.11 1.1615 -0.1611 2.1769 -2.7229 0.5401 -1.8842 -1.501 -0.4102 0.2941 0.0582 0.4804 -0.3496 -0.5411 -0.0639 -0.0749 -0.8575 -0.085 0.1691 -0.2212 1.1244 -1.1673 1.2515 -1.0403 0.1988 0.1864 0.4542 0.4486 0.1453 -1.6903 -1.1574 -1.2539 0.4209 1.9759 -2.1141 2.1961 -1.9238 0.2048 0.1846 0.6598 0.6495 0.2948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039DCF5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8191 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17489868258484027728 10066227 112 9223234031345799339 10354089 29 18202001032563801884 106641 1 18343015610802640976 10688039 33 18186518770621146612 11315181 36 18408889547029897281 11646440 116 15554449604456259442 11719270 70 18343863299164769022 11724838 91 18201435909050837484 12107183 9 17195178002870121162 12166972 35 18333453161759528356 12236239 1 18273215274569474456 12516196 113 18187364324752598060 12596602 18 18412545392494303626 12616971 3 17703782652257309060 12916748 109 16917074343416139780 13073987 5 16701749241363894339 13288520 33 18187083962725869639 13533116 47 18201435844753331098 13668630 136 18261112950204084242 13685833 64 18260266343583137444 13885169 127 18261108540121919573 13914758 101 17967530134738072549 1420 363 18060704987236372255 14251732 16 18411699915165301920 14251764 18 18202562890783179292 14251764 46 18410572889940071940 14848160 23 18187365432479276097 15048467 5 11024107646648111015 15183329 4 13045942391201531719 15716309 27 18341893000382064351 17834072 8 14056721253289076925 17844677 252 17967536744545087636 18222031 100 16588029004798655612 19377110 9 17346325877227375595 19489759 90 16805322180592353325 20281389 69 12175628364909531963 21033648 29 17968360296076702604 21150785 3 15430039867936645878 21267235 1 18343023255913064534 21623969 137 18342742909611244286 2215653 11 15936411130488075160 22224240 67 14908178655861414773 23402539 116 16588021312628259973 23536379 177 18407759222948069465 23559900 14 14996578342266888341 29717793 49 12540693709169392794 34797466 226 16153718600718814190 3545911 37 15626224606947376468 4073 2 17968100879529414602 4325135 7 18412826902078802023 4340502 62 18343865511362907974 465052 167 18411419493188983982 5104073 3 16772687502790521859 5283156 175 18412265026109752393 542803 24 16487252166927335988 59682541 35 17060334162980191683 59755656 215 16081084861712140962 67856867 119 17987792033530120224 7495541 125 17988643033912316033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.43 20.34 1.38 0.97 5.68 0.25 0.01 5.53 2.9 -0.81 0.15 0.55 -0.13 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.648 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 49 36 6 57 28 10 55 67 23 80 8 11 53 62 66 26 68 18 59 32 34 41 50 3 14 27 48 29 83 84 38 15 82 25 13 44 45 61 63 12 72 75 4 19 17 16 77 69 76 43 33 47 37 51 24 9 58 81 30 54 46 79 22 64 78 40 65 31 5 42 7 20 21 71 52 56 2 60 35 73 70 39 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.08 10 -0.14 11 0.08 12 0.2 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.66 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 0.2 7 0.04 8 0.23 9 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 21 anion 5 1 5 6 7 8 rings 6 10 11 13 14 15 16 rings 6 7 8 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 1