583570 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 47 48 49 8 8 8 7 7 7 6 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 28 14 17 27 7 8 11 9 10 12 13 27 39 9 29 30 10 31 32 33 34 35 36 13 14 18 19 17 15 16 20 17 21 22 37 23 38 24 40 25 41 26 42 26 43 25 44 45 46 28 47 48 49 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 1.2378 3.9657 1.1159 -0.2147 -3.0923 1.2458 -1.026 -0.9251 -2.3474 -2.3292 1.1481 -4.4815 1.8543 1.8595 3.3336 4.0485 3.341 -5.1845 -5.2471 4.019 5.4488 -6.5763 -6.639 5.414 6.1279 -7.3035 0.9169 0.2898 -1.2349 -0.4821 -1.0097 -0.3718 -2.1561 -2.9233 -2.2661 -2.8218 -4.649 -4.7632 1.3068 3.4858 6.0279 -7.094 -7.206 5.9436 7.2139 -8.3872 -0.315 1.078 -0.3585 -2.3988 2.073 3.034 -0.1713 -0.3467 2.2235 0.1475 -0.5831 -0.6221 0.0204 -0.0862 -0.4315 1.0268 -1.3687 -1.3779 -0.214 1.0457 -1.327 0.3742 -2.5702 -0.2379 -1.4123 0.289 -2.5916 -1.427 -0.6043 3.148 4.3884 1.2242 -0.0985 -1.6761 -0.2719 -1.6996 -0.318 1.1135 -0.3483 -1.9812 1.0909 2.5511 -3.4923 0.6574 -2.1096 0.9199 -3.5171 -1.4448 -0.6706 4.8838 5.0669 4.1369 -0.379 0.6696 -1.5024 0.1179 0.0499 0.6799 1.2927 -1.0926 1.2803 -1.1448 0.1496 0.0169 0.4107 -0.1373 -0.1255 0.1468 0.4284 0.8566 -0.8579 -0.3915 0.1547 0.8228 -0.8915 -0.3835 -0.1107 -0.051 -0.295 0.2858 1.3096 2.213 -1.1176 -1.9872 1.3552 2.1629 -1.2135 -2.0528 1.5409 -1.5177 1.641 -0.6071 0.3647 1.4749 -1.5697 -0.5901 -0.1047 -0.0772 -0.4789 0.6227 1.1302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008E79200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.1045 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18268994177413238290 10673678 19 17679038225248353428 10688039 33 18334576794202791348 11045977 3 18186802517550556331 11386260 185 18262220219476773229 11421498 54 13551457138759410285 11545043 162 17458634453823858627 11578080 2 14058160566172196020 12166972 35 18202001049416870769 12236239 1 17490149707517166619 12516196 113 18410012117551225242 12623949 98 17345205402429172670 12741549 16 17894620453506393220 13402501 40 18260547818649856647 13533116 47 18131632304954045282 13540713 4 17912634715198744090 13673619 4 17968099720457677359 13685833 64 18411702066997099954 13782708 43 17895199947837174075 13911987 19 18115892783587431166 14170010 4 18411698815812072657 14294032 229 16413821231817391625 14341114 176 18410576214883056041 14863182 85 16271936994902945527 14955137 171 18411420634901087885 15021287 119 18272083912271151919 15081414 286 18411414050906848100 15183329 4 18187925037186177539 15419008 47 17968092015460896333 15475509 35 14260805940722994148 15629462 23 18191594055848102105 15849732 13 18131068238129889406 15927050 60 17836649999942974180 17357779 13 18337380540485147212 17492 89 17979072679163720150 17844677 252 18411705383518577665 1813 80 18200891581869903054 18335252 114 18339348718176214013 20028762 73 17846499197340216390 21033650 10 16806167631840567973 21049683 271 18334022717551635444 21267235 1 18272656718900554870 21279426 13 18261383409059302837 2132832 1 18060426793952695897 21365058 113 18113626685289606221 21641784 216 18117015316382371524 21792961 116 18188763947468134518 221357 26 18334571326545769621 23559900 14 18409444826118902747 24771293 8 17986091115365324448 249057 3 18411697699764355463 283562 15 18192153698871961858 3004659 81 18113056021912251274 3178227 256 18409177614623593763 3411729 13 16444482379850746732 4015057 19 18339073921762644675 4073 2 18187649166978719147 4144715 1 18188215407393547049 437815 12 18334577927905170349 46194498 28 17894629296405984900 465052 167 18272091574240152398 59755656 215 18113616755409736723 70251023 43 18339081459203707738 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 16.12 3.37 1.06 19.04 4.02 0.03 -10.15 0.41 -3.91 0.23 0.79 0.13 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 4 8 15 13 3 5 7 9 14 12 11 10 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.37 11 0.11 12 0.1 13 0.12 14 0.47 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 37 0.15 38 0.15 39 0.37 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.54 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 11 13 14 15 16 17 rings 6 12 18 19 22 23 26 rings 6 15 16 20 21 24 25 rings 6 4 5 7 8 9 10 rings 28 0 0 0 0 0 0 0 1 4