67229778 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 8 8 7 7 6 6 6 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 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 12 13 13 14 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 10 16 15 17 9 15 34 15 20 6 7 9 8 12 10 26 27 11 28 29 13 11 30 14 31 14 32 33 18 35 36 19 20 37 38 39 21 22 40 23 41 24 42 25 43 25 44 45 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 36 37 38 39 40 41 42 43 44 45 -4.09 2.0912 -0.1658 1.69 -2.6173 -3.7962 -2.6526 -5.158 -1.3743 -4.0245 -5.148 -3.7095 -1.3012 -2.4685 1.1831 -4.1494 3.2896 -4.2199 4.4584 3.0416 5.7251 4.3299 6.8634 5.4681 6.7348 -2.1084 -2.1442 -5.682 -5.7318 -6.113 -4.6136 -0.3679 -2.4144 -0.3007 -3.2588 -5.0385 -5.1008 -3.344 -4.2679 3.7473 5.8555 3.3603 7.8498 5.3687 7.621 -2.7593 -0.0081 0.6167 2.2061 0.7084 1.4724 -0.7921 0.8321 1.3517 -1.3876 -0.6574 2.865 2.7361 3.4926 1.0025 -3.3957 0.6313 -4.8937 -0.1948 1.9745 0.3814 -1.5755 -0.423 -2.3799 -1.8036 -1.0631 -1.2466 1.2637 1.0771 -1.1511 3.4679 3.2777 4.5711 -0.3833 -3.1619 -3.0705 -5.1605 -5.2486 -5.419 2.7854 1.4541 -2.0607 0.0254 -3.4551 -2.4301 -0.511 -0.0465 -0.0427 0.1788 -0.1023 -0.054 -0.2641 -0.1602 0.0014 -0.3641 -0.3173 0.0966 0.1514 0.1989 0.0365 0.7501 0.0545 0.5436 -0.0019 0.1911 0.094 -0.1526 0.0391 -0.2075 -0.1117 -1.1777 0.5947 -1.0216 0.7418 -0.3975 0.1353 0.2358 0.3154 -0.1547 1.3456 1.3047 -0.0496 -0.0097 1.5017 0.2969 0.212 -0.2307 0.1136 -0.3248 -0.1545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401D85200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18337942480878394400 10411042 1 18194964265610148511 10595046 47 18409169918179251708 11186622 123 18261103093238654018 11197282 1 18338237196818110283 11524674 6 16917343715032443597 117089 54 18119537780176249403 11796584 16 18268429045373350298 12107183 9 17545600055076196128 12760667 363 18343298176410985261 1361 4 18410856564758384830 13911852 28 18051412070326993895 14251751 18 18341896303116780902 14341114 176 18411983533563211100 14420673 8 18269558252009794486 14461889 52 18271514365538140546 14844126 61 18410857685628655315 14866123 147 18412268337893606211 15042514 8 18410577318906000401 15183329 4 18337107861395541850 15250474 111 18188480273320767826 15320467 1 18410855481799339894 15803439 3 17536558883020287909 17492 89 18337953522775095028 17627616 140 17896875469791978674 17844677 252 18341618088284661176 17857418 61 18412261718684286548 18927931 339 18412830179207420901 19301676 85 18339070623091852375 19319366 153 17257096398545161725 19958102 18 18262790753693001317 21133410 171 17545261684542199251 21236236 1 18341049618664839460 21267235 1 18409452479560992593 221490 88 18340486776317923616 23424784 1240 18272664419861845702 23428019 142 17313104189171118915 23466295 7 18188778391738550147 23522609 53 18124628381753370080 23559900 14 18340476842032467121 23569914 2 11677131989515644686 3004659 81 18259978297079870396 335352 9 18412260602510358741 395649 100 18259708913454534538 4073 2 18409450276411250242 4214541 1 18340486664517054396 44062 13 18412265012565460951 5104073 3 18202567306099536328 531348 171 17533487941957877548 54583773 228 18335710490482539732 559249 180 18340202977858688917 56633871 153 18267315394940518387 59755656 520 18265892450521299405 6431902 208 18412258480152903710 6437827 68 18413107247205080118 7970288 3 18050848011871232967 8863177 126 18341332296612123354 999808 66 18041294200976264281 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 16.83 4.69 0.67 22.15 4.05 -0.02 10.84 0.51 -7.91 -0.87 -0.21 0.16 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.893 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 52 69 15 28 25 51 30 16 5 58 67 10 29 40 42 6 60 62 2 31 72 24 39 14 44 13 38 73 71 21 4 49 23 3 12 68 56 47 48 7 9 45 33 32 17 43 8 66 20 26 61 34 64 57 36 11 53 59 65 63 54 55 46 74 70 50 41 18 35 27 19 22 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 -0.06 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 0.56 16 0.28 17 0.09 19 0.05 2 -0.28 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.58 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 -0.14 7 0.28 8 0.28 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 donor 3 3 4 15 cation 5 2 4 15 17 20 rings 6 19 21 22 23 24 25 rings 6 5 6 7 8 10 11 rings 6 5 6 9 12 13 14 rings 25 0 0 0 0 0 0 0 1 2