216274 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 17 13 29 6 6 7 7 15 16 9 11 12 18 10 19 20 13 14 21 22 23 24 25 26 15 16 27 17 17 28 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 1.3673 -2.4986 -0.5151 -1.65 -3.2782 -1.3001 -2.0909 3.3548 2.3949 0.9636 3.3239 2.9924 0.5162 0.1149 -0.8101 -1.2113 -1.6738 4.3718 2.4221 2.7782 2.3604 3.5861 4.0722 3.7691 2.0496 2.9284 0.4932 -2.7085 2.1693 2.0787 2.6978 3.5187 -3.4051 -2.0287 2.5526 -2.2485 -0.7253 -0.5249 -0.2725 0.4599 -2.011 1.0227 -1.3589 1.2367 -1.145 0.1528 -0.8324 -1.429 0.2455 0.5769 1.3925 0.3102 -2.2436 -1.9278 -2.8646 -2.3615 0.3164 1.8439 -0.5768 0.5162 0.0368 -0.1483 0.3928 0.1807 0.0542 0.148 -1.0411 -0.6341 1.1166 0.8955 -0.4207 -0.4807 -0.0456 -0.1056 0.1119 -0.249 -1.6671 -1.7179 1.6209 0.609 1.9041 1.6331 1.4448 0.2127 -0.6631 0.4043 -1.062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00034CD200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.1307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 17473550152949810703 12251169 10 18120650237187837368 12553582 1 18266187312193523319 13140716 1 18339368560154552731 13380535 76 17981601572321530951 13538477 17 18261119513256575446 14022347 108 18121534411655841095 14178342 30 18335408029472889250 14787075 74 17682952551130502522 15502708 68 17330832422699159512 16945 1 18339089202354073886 17804303 29 18051412860479429694 193761 8 18339370767583652661 19591789 44 17618233805728009263 20344682 10 18122608716542075882 20388701 513 18341894112440951290 20510252 161 18271807861083774968 20645477 70 17261882559992629327 20871998 184 18272651238126562150 21524375 3 17767958736351204229 21650355 55 18337939177922118618 21731228 192 17907855098406099298 22112679 90 18197238016199628931 23184049 29 18410292536192457734 2334 1 18123195859566065191 23388829 49 18194395813201864150 23402539 116 18270384002548295461 23419403 2 17686299416563771372 23559900 14 17911811168126471846 23598294 1 18336551512559129666 257057 1 18266451199373641119 2748010 2 18270122434344178949 305870 269 17401765220626459248 3071541 236 18263921042776741005 3091708 16 9061785050905220257 33824 294 16607731488264387171 34934 24 18124878116498847847 352729 6 18194691371276196077 43471831 8 17544198181707858993 58807428 26 17689430482097890490 6338986 31 18266173009962710775 7097593 13 17900526897053373994 7364860 26 17547011187660383503 81228 2 18340778069589496007 90316 7 18410578392004272411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 310.54 4.76 3.74 0.88 2.77 0.05 0 0.86 -1.39 -3.51 -0.29 0.57 -0.01 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.14 13 0.08 14 -0.15 15 0.13 16 0.13 17 -0.15 2 -0.52 27 0.15 28 0.15 29 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 8 11 12 hydrophobe 6 10 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 6