6917970 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 8 8 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 21 22 23 23 23 24 24 24 16 23 20 24 19 38 21 39 6 8 10 7 9 25 13 26 27 11 28 29 12 15 14 30 31 12 32 33 17 14 18 16 19 34 21 20 35 22 36 20 22 37 40 41 42 43 44 45 1 1 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 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 6 5 7 9 25 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 4.6377 -5.9264 -4.5472 6.0883 0.3774 -0.2406 0.4269 -0.353 -1.7613 1.7901 -1.7447 -2.4741 1.9336 2.5855 -2.486 3.9849 -3.8712 2.6879 -3.8776 -4.5693 4.7277 4.0796 4.9995 -6.4678 -0.0318 0.1507 0.0677 -0.4227 0.1642 2.2327 1.8673 -2.3166 -1.6683 -1.971 -4.4157 2.1936 4.6457 -5.5014 6.4307 5.4237 4.1284 5.7575 -6.1722 -6.1388 -7.5583 -1.3892 0.041 2.2252 0.9252 -1.2698 -0.1098 1.1688 -2.5098 -0.0597 -1.4086 -2.4232 -1.1777 1.0938 -0.1454 1.0701 -0.197 -1.1254 2.2601 1.1089 0.0147 0.9702 2.1972 -1.7913 0.5316 -0.1829 2.0324 1.3629 -2.6939 -3.3689 -2.2104 -1.6921 -3.3108 -2.4243 1.9319 -1.9833 3.2236 3.1142 2.0678 1.8272 -2.7977 -1.8157 -1.1158 -0.1141 1.5588 0.5226 -0.0103 -0.0134 1.0076 -0.3666 -0.259 0.4292 -0.1349 0.017 0.2944 0.1344 -0.6043 -0.179 -0.1793 -0.0835 0.7093 -0.1359 -0.2931 -0.3655 0.6053 0.0973 -0.3106 -0.4286 1.3081 -1.2386 1.5074 0.482 -1.1549 1.0976 -0.4277 -0.4695 1.1918 -0.3084 -1.6991 1.126 -0.6813 -0.4603 -0.5687 0.904 -0.4896 1.2542 1.9695 1.7171 -2.0716 -1.4253 -1.1591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00698F5200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.4659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17832421999835984818 10595046 47 18339926033740003733 10616163 171 18269842089339941182 10763959 59 17676486133699915877 11578080 2 17058074752405019058 12107183 9 18050289167742282864 12236239 1 18408602561330460475 12403260 363 18411980226469924809 12788726 201 17989215819187994672 12838862 33 18339061770435423076 13140716 1 18409451392459169042 13167823 11 18411139164425163618 13533116 47 17917993841571765798 13583140 156 17603872230059743737 13785724 45 17833832673322856962 14739800 52 17986942137254726616 14767858 380 18201426009673499047 14790565 3 18411424985792941161 15183329 4 18412546500427099572 15196674 1 18410576227187936551 15420108 30 16904139426749873880 17349148 13 18060139834043842720 17492 89 18339928229007226206 18335252 114 18335688430860912893 200 152 18202563986490398113 20028762 73 18272083855957347638 20511986 3 18340472478635103988 20612939 158 18334296465670904252 20715895 44 18124033434308839801 21033648 144 18261103127523785813 21033648 29 16660353779966947789 21033650 10 16915131505895548080 21267235 1 18412555314143251907 21421861 104 17895461567517178714 21859007 373 17897701233036195309 23402539 116 18201154451143271829 23559900 14 18059290001866371808 23569917 315 18342458114952660687 25147074 1 18338783602583647310 2838139 119 18115578250416261389 300161 21 18340764931590388712 3004659 81 18410578366793650606 335352 9 18410577284514711390 345986 75 17825085049179625472 34797466 226 16558753455205144672 34934 24 18337952406927538858 350125 39 18411982460090224089 3545911 37 18411422842503819285 3680242 22 18337112250773185850 4017518 198 17704076179899268406 4073 2 17822579433308877770 4214541 1 18340208582479637365 474 4 18114467854481201849 5104073 3 18409732880289153130 543358 83 18408325510460124022 59755656 215 18341902878933296700 6328613 192 18263655107720312100 633830 44 17531524407543026826 67856867 119 18269269226528108608 9709674 26 18271817864253037670 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 13.6 2.49 0.87 3.83 0.35 0.06 -3.57 -0.99 -1.07 0.03 0.31 -0.03 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1021.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 7 4 6 3 8 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.41 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 3 -0.53 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 5 -0.81 6 0.41 7 0.14 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 6 13 14 16 18 21 22 rings 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 6 9 12 15 17 19 20 rings 24 1 1 0 0 0 0 0 1 8