22394365 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 20 20 21 22 22 22 23 24 24 25 25 26 23 26 7 21 19 40 19 8 10 11 17 9 15 12 13 17 27 28 12 19 29 14 30 16 18 16 31 32 20 22 33 34 21 35 23 36 37 38 24 25 39 26 41 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 -7.4781 -5.0557 -2.4773 2.6996 1.1251 1.7304 -1.252 2.2766 3.2358 0.6934 2.3093 3.2452 3.9534 3.6854 1.998 2.7221 -0.6649 4.4398 1.9713 -1.4645 -2.5923 3.746 -3.7387 -3.9585 -5.2248 -5.9247 0.8048 0.8539 3.8763 4.7031 1.2527 2.5185 5.4541 4.5695 -1.2432 2.7452 4.3272 3.6415 -3.2576 2.4536 -5.5978 -1.3954 0.2489 1.7206 3.863 3.9545 1.1041 2.2535 -0.1584 -0.1476 1.5191 1.9104 1.1642 -1.3302 -2.4773 -1.2976 -2.4591 1.2913 -3.7349 3.2849 0.14 0.4618 -4.6075 -0.3422 -1.6247 -2.1288 -1.2124 0.9324 2.5528 1.5099 -1.3454 -1.2987 -3.3557 -3.495 -4.3077 -0.7815 -4.9024 -5.5178 -4.0787 -2.1915 4.8037 -3.1153 1.2771 0.7814 0.1326 1.5376 -0.0862 -0.6258 -0.2488 -0.5709 0.4441 -1.5483 0.3171 0.9956 0.7118 -0.0439 -1.3344 -1.0506 -0.9662 0.2352 0.5295 -1.0705 -0.3627 1.2773 -0.1395 -0.5917 -0.1769 0.5769 -2.468 -1.862 1.8038 1.4985 -2.1219 -1.6318 0.5781 -0.6917 -1.5891 0.9442 1.4552 2.2307 -1.1923 1.6678 -0.4223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0155B5FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.7377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17406541516555063864 10693767 8 12108323938485865216 11070050 100 17700678829990580920 114674 6 18260264178783061826 11796584 16 17462835481294875806 12107183 9 18198635332955844257 12633257 1 18129108814136169899 12969540 37 18335414690671629694 13103583 49 17985555446321117074 13140716 1 17980469380730912644 13533116 47 18337960081928725403 13583140 156 18342727546988071589 13631057 29 18045505210558393366 13785724 45 18128271012145868047 13911852 28 18337386020388890335 13955234 65 18340767164472541496 14211702 104 17898300652670101163 14347424 109 18343026597313361393 14565420 104 17770776020202400160 14863182 85 18118122700242166852 14866123 147 17833829374708267513 15142526 21 17267214057215218713 15250474 111 17986666181279361991 15475509 84 18059582347658802393 16992610 120 17760375783720747692 17492 89 18410292510676010855 17859628 70 18409449227901101060 1813 80 17676211294953592453 1979834 28 17632584816446679495 20775530 9 18338509729841417030 21033648 29 16199019488272233379 21049683 271 18408895044662175388 21197605 99 17906173202362489019 21421861 104 18271812371052857525 21859007 373 18114733855930702317 23559900 14 18339350895154862005 23845131 108 17547558740230285240 2838139 119 9582075053118924682 3117164 225 18271254807458209985 316301 35 18262514789075551978 3178227 256 18340484590812670408 3421961 26 18410855477376791213 345986 75 17989211425826529217 44317340 157 9367358029032166337 484985 159 17398666801439261914 50009960 94 18042945709985766323 5104073 3 18272375231175820033 5309563 4 18339359639286621246 58260988 521 18262222397087865256 6201460 15 16594201447992426003 6679774 75 18044922710097964248 7097593 13 18272645757658699532 7808743 9 10302936866020194726 7970288 3 18191866725704863010 86090 222 17675930902029709043 8988823 20 18271806878201149237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.22 13.31 5.02 1.28 24.97 0.22 -0.02 12.85 5.27 -7.95 1.7 -0.28 -0.01 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 20 58 45 29 57 22 59 51 43 50 40 33 13 52 26 2 56 14 35 53 46 19 42 55 24 8 15 41 28 47 38 23 7 48 32 18 10 31 54 11 30 6 62 44 37 25 4 21 49 27 61 5 9 3 36 17 12 60 63 39 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.12 10 0.44 11 -0.24 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.11 18 0.14 19 0.81 2 -0.08 20 -0.15 21 0.14 23 0.04 24 -0.15 25 -0.15 26 0.16 29 0.15 3 -0.02 30 0.15 31 0.15 32 0.15 35 0.15 39 0.15 4 -0.65 40 0.5 41 0.15 5 -0.57 6 0.05 7 -0.41 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 22 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 3 4 5 19 anion 5 2 23 24 25 26 rings 5 3 7 17 20 21 rings 5 6 8 9 11 12 rings 6 8 9 13 14 15 16 rings 26 0 0 0 0 0 0 0 1 1