29921482 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 16 8 8 8 8 7 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 3 -1 1 1 1 1 2 2 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 23 3 4 5 12 13 34 9 17 29 8 10 11 13 14 10 15 24 12 25 16 16 15 26 27 28 18 19 21 30 22 31 21 22 23 32 33 35 36 37 1 2 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 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 -4.1516 -3.8053 -4.5268 -3.2414 -5.2768 2.4385 -1.0875 -1.7402 1.0413 0.3039 -1.8456 -3.2273 -3.1318 -0.9823 0.3995 -3.8691 3.4166 4.5594 3.2425 5.3543 5.5282 4.2114 6.3901 0.797 -1.3448 -1.4528 0.9638 -4.9467 2.812 4.7061 2.3737 6.415 4.0677 -4.753 6.901 5.9415 7.1339 -2.2175 2.8007 -2.2932 -3.2924 -1.9965 1.5603 0.4128 1.6364 1.5857 0.4046 -0.7664 -0.7397 1.6447 2.8156 2.789 0.4635 0.5762 0.5191 -0.3416 -1.3734 -0.4557 -1.3164 -2.4156 -0.5355 -1.7058 3.7724 3.7153 0.4942 2.4215 1.2284 -0.3069 -0.4889 -2.0218 2.6065 -2.6997 -3.3268 -2.0405 -0.1572 0.5919 -1.5771 0.2706 0.7634 -0.4496 -0.155 0.1275 -0.2571 -0.3447 -0.2394 -0.048 0.3171 0.2118 0.0206 0.2297 -0.2092 -1.007 0.8267 0.2672 -0.7688 1.0647 0.5218 -0.5847 -0.4653 0.4275 0.0923 0.3692 -0.839 -1.8176 1.4783 -1.3961 1.8789 0.6904 -0.4045 0.9322 1.2318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C890CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17341783954456630760 10595046 47 18335146401809208572 10616163 171 18411139095874693294 10622 236 18335691754559171766 10693767 8 17840005675494000671 11036077 4 18200882777503548393 11545043 162 17917988361092983850 11796584 16 18269275664979016628 12107183 9 18193280689252501040 12236239 1 18114752517072933812 12422481 6 17274834579038639071 12616971 3 17749960964319507988 12760667 363 18412542145905586167 12839892 36 18131070415736642726 13140716 1 18343019990768060249 13167823 11 18335141990307725788 13533116 47 18265334095744190161 13540713 5 18339095885746082437 13911852 28 18050288360874642795 14251751 18 18342734092691952930 14420673 8 18125162641477591790 14866123 147 18411705366307040883 15042514 8 18411703158272195017 15188451 53 16701732878150946663 15196674 1 18409449181010083560 15250474 111 18334289843227434010 15352361 1 18410011069790104138 15537594 2 18260559895949933984 17492 89 18265895933216854723 17857418 61 18409727374331177774 18222031 100 18201431544905265351 19141452 34 18337956671049900692 20281475 54 18335138700315674684 21033648 29 16056887892192688944 21267235 1 18409459088982482401 22950370 63 18408890650303566856 23522609 53 18049197520147748213 23559900 14 18339352076139239985 25147074 1 18265916785463029037 3004659 81 18040149622214692906 314194 84 18266462190195009982 335352 9 18411138039919328821 351380 3 18408605889450411242 44062 13 18409729521593240804 4409770 3 18044649794200452413 46194498 28 16589148414551140934 463206 1 18264209286501409546 465052 167 18340212993580122022 5104073 3 18201721756183391392 5486654 36 18334301976361728825 559249 180 18337106766110315925 76465 3 18411978095875826789 7970288 3 18339636849456077414 88748 71 18262522605836311715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.72 13.57 3.5 0.92 12.38 0.31 0.1 11.09 -0.36 -3.6 -0.25 0.22 0.26 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 976.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 17 9 6 19 4 8 2 10 15 11 13 5 14 12 16 18 7 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.46 10 -0.15 11 -0.15 12 -0.01 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.82 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.82 5 -0.82 6 -0.6 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 17 18 19 20 21 22 rings 6 7 8 11 12 13 16 rings 6 7 8 9 10 14 15 rings 23 0 0 0 0 0 0 0 1 19