39965 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 16 16 17 17 17 18 18 18 13 14 7 13 14 13 15 16 14 15 15 17 18 8 9 19 10 20 21 11 22 23 12 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 2 2 1 1 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 1 1 1 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 0.6134 0.1199 0.4376 -1.5054 -1.7402 -3.6577 1.869 2.4898 2.4884 4.0104 4.0092 4.6255 -0.0981 -0.3762 -2.2853 -2.1735 -4.4027 -4.4241 2.1153 2.2512 2.0848 2.0835 2.251 4.4266 4.2832 4.2827 4.4243 5.7075 4.4753 -2.8793 -2.7274 -1.4616 -3.7621 -5.2232 -4.8208 -5.3189 -3.8308 -4.7338 1.9698 -2.6297 -0.3466 1.0081 -1.3407 -0.0545 -0.529 0.0968 0.0462 -0.0371 -0.086 0.535 0.9622 -1.5015 -0.1572 2.3096 0.0285 -0.2738 -1.5973 1.1594 -0.3918 -0.4785 1.1035 0.4763 -1.0956 -1.1472 0.3935 0.3618 1.6215 2.3366 2.4424 3.1311 0.3527 0.7481 -0.9501 0.3569 -0.0318 -1.3215 0.0498 -0.048 -0.0075 0.0255 -0.0264 0.0003 -0.0135 -1.2652 1.2625 -1.2654 1.2589 0.0085 0.0242 -0.0286 -0.0009 0.055 -1.2424 1.2131 -0.035 -1.3688 -2.1605 2.1371 1.4105 -2.1395 -1.3584 1.3112 2.1526 0.0057 0.0295 0.8907 -0.8791 0.165 -2.0696 -1.1552 -1.4987 1.2304 2.1015 1.2806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009C1D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.1735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18343299283942874303 11543360 7 15554158250891282447 12119455 92 13984659282616184024 12236239 1 17675924300943697810 12403814 3 17458057184038132543 13140716 1 18266743674141242915 13538477 17 18041278871963930890 13583140 156 16733273433775585353 13675066 3 17821721749935976498 13760787 19 17022902367475074539 13862211 1 18410851088279170595 14790565 3 18339659883618795977 14911166 2 18411416232934084527 14993402 34 18334858324734228980 15042514 8 18337394962384518411 15209294 21 17774449282903390321 15309172 13 18411141341978961571 15848702 151 16917069966522646941 16752209 62 18409725132120839885 16945 1 18411418410519478471 17846911 113 18412259540914321346 18186145 218 17561081380252296482 19026448 4 15913327996380766739 19026448 5 16081088182011958487 200 152 15936408948602588056 20028762 73 17985555696089863383 20233049 118 18260265261125018932 20510252 161 18272654506586332816 20645476 183 17604154834143750550 21029758 11 18272928340895416273 21029758 27 18187370956023957805 21501502 16 18123185697858091531 23048698 100 17022902346110799680 2334 1 17978790443639233007 23366157 5 17753898211862946274 23402539 116 18342165683212417814 23557571 272 18201726128744928140 23559900 14 18271534173758504382 2748010 2 18123191195490103071 3286 77 16702024145552312614 4072396 5 18262220137122781331 43471831 8 18336263418874551826 465052 167 17895770598519023563 474 4 13757203342902837258 4990 188 17489590047714234134 537710 114 18333733519970245668 69090 78 17561358500095421358 7495541 125 17458919252799430793 77492 1 17748544844877037762 8272917 22 16516238531476888458 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.77 8.66 1.75 1.16 0.24 0.01 0.01 0.58 0 0.8 -0.01 -0.43 -0.02 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.984 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.57 13 0.69 14 0.84 15 0.56 16 0.3 17 0.37 18 0.37 2 -0.57 3 -0.42 4 -0.42 5 -0.66 6 -0.79 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 5 donor 6 3 4 5 13 14 15 rings 6 7 8 9 10 11 12 rings 18 0 0 0 0 0 0 0 1 1