3244907 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 18 18 19 20 20 21 21 22 23 24 24 24 5 17 14 22 24 10 11 14 16 7 8 25 26 9 27 28 10 29 30 11 31 32 33 34 35 36 13 16 17 15 37 38 16 18 39 40 19 19 20 21 22 41 23 42 23 43 44 45 46 1 1 2 1 1 1 1 1 2 1 1 1 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 2 1 2 1 1 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 46 0.6154 -2.9332 6.051 -3.4607 -0.7534 -5.2673 -4.0565 -5.149 -3.8575 -4.8685 -3.0357 -0.1359 -0.019 -2.5782 1.2042 -1.1753 0.9534 2.4347 2.2942 3.7046 3.4068 4.8158 4.6673 7.1429 -6.1647 -5.431 -3.1501 -4.2266 -6.0966 -4.3731 -3.3264 -4.8263 -5.5036 -5.1113 -1.9917 -3.0687 0.1144 -0.9303 0.9067 1.4696 3.8294 3.3098 5.4919 7.2943 7.0341 8.0464 2.1377 1.836 -1.2684 0.5638 2.359 -2.0517 -2.3654 -0.7799 -1.3533 0.4786 -0.1306 0.4704 -0.7543 1.2811 -1.6057 1.3502 1.0116 -0.8127 0.4816 -1.3961 1.1726 -0.6977 0.5793 -0.5062 -1.9881 -2.8959 -2.4547 -3.3497 -0.6437 -0.9162 -1.8459 -1.0453 0.5487 1.3493 -0.4409 0.6111 -0.4539 -1.3599 -2.2307 -2.2829 -2.3968 2.1677 1.1688 0.4151 -0.3162 -1.1118 -0.7771 1.6246 0.0959 -0.2526 -0.5938 0.1204 -0.7574 0.9571 -1.884 0.1406 -1.4761 0.515 1.34 0.5845 0.9003 0.1833 -0.1126 0.458 -0.1048 0.5121 -0.5842 0.0361 -0.5096 -0.4156 -0.5081 0.8017 -0.1472 -1.2116 1.4926 1.7206 -2.7084 -2.2948 -0.749 0.7606 -1.3784 -2.2831 2.3869 1.2872 0.0475 1.7211 0.9182 -1.0097 -0.8963 0.1569 -1.4888 -0.2893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031836B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18040712563288582117 11370993 144 14620525518781863087 11578080 2 18126819743124746529 12166972 35 17385729114461015556 12236239 1 18413110558498167181 12553582 1 18337376206741579083 12633257 1 15410612640320220875 13167823 11 18413108355158591980 13288520 33 18412265021361286205 13583140 156 16343415099210813000 13862211 1 18113900421431035450 14466204 15 10015590497106535699 14573314 32 13334731306628375154 14576447 43 18334571360673412386 14767858 380 18113627806898042654 15238133 3 13470142838179404747 15537594 2 18410012113572925043 17349148 13 17967811643794466336 17780758 139 18060701676207029193 200 152 18260828172571446796 20028762 73 18411136939933466714 20775438 99 16687348165041287471 21054139 6 18334292076584002178 21150785 3 16515409594747477782 21267235 1 18335991916716573610 21709351 56 17967249784435957156 22393880 68 17968079924584261821 22950370 63 18411701010614058071 23402539 116 18260548892386230524 23522609 53 18120970276935297140 23559900 14 18130494323077761536 2838139 119 13767923516263620278 351380 3 18412544336080301327 397830 11 16987983008075197714 4015057 19 17676780863114590680 4098825 35 16081918236329651799 4325135 7 18333734615102646543 46194498 28 16878783966995660503 5104073 3 17775004634648247377 559249 180 18342174458637575477 59755656 520 16588026818259966874 602551 16 17060333063014675814 7495541 125 17489581286429330408 7970288 3 18270956976998564583 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 14 2.22 1.23 10.2 0.1 -0.14 -6.88 -1.63 -1.56 -0.09 -1.22 -0.14 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 12 14 15 17 11 10 2 16 4 13 9 8 7 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.02 10 0.3 11 0.3 12 -0.18 13 0.18 14 0.72 15 0.14 16 0.2 17 0.09 18 -0.14 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.36 4 -0.66 41 0.15 42 0.15 43 0.15 5 -0.41 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 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 1 5 12 16 17 rings 6 12 13 15 17 18 19 rings 6 18 19 20 21 22 23 rings 7 4 6 7 8 9 10 11 rings 24 0 0 0 0 0 0 0 1 1