43518552 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 17 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 2 2 3 3 3 4 5 6 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 16 4 5 7 12 19 8 9 10 25 26 8 11 9 10 13 13 20 14 15 21 16 22 17 23 18 18 24 27 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 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 4.1483 -3.4702 0.6063 -2.1204 -4.0237 -4.1767 -0.5789 -1.814 -3.0238 -3.0379 -0.6152 1.9708 -1.7934 2.3428 2.9444 3.6887 4.2902 4.6625 0.4583 0.2871 -1.7176 1.5953 2.6658 5.0484 -4.2164 -5.05 5.715 2.144 -1.9395 -1.0268 -1.9835 -0.7036 2.1921 -0.2789 -0.7727 0.0409 1.3747 1.0557 -0.6732 1.848 0.432 -1.4303 0.7802 -1.0821 0.0231 -2.0251 1.5228 2.8713 1.0182 -2.2932 -1.6716 2.9645 1.8046 0.2825 -1.5587 -0.894 0.3802 -0.5897 -0.6065 0.3342 0.3512 -0.1076 -0.1183 0.3296 0.794 0.2642 0.7837 -0.5011 0.9157 -0.6149 0.8017 0.0364 0.2549 1.1874 1.1515 -1.0303 1.5153 1.3091 0.9874 -0.0005 -0.0433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980A5800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18409444773898702555 10498660 4 18202289095514241288 10616163 171 18343018891288015958 12107183 9 17832982754880815370 12173636 292 18128532674443911581 12236239 1 18334573525315733074 12403814 3 18113900408298622741 12553582 1 18057032739007617567 12616971 3 18260269620632784344 13167823 11 18408322181333273826 13583140 156 17314796187674562881 14386348 63 16271927116704874350 14739800 52 18125708227316183344 14790565 3 17913782621975687177 15342168 16 17458926914699483236 15669948 3 18272085011060346167 16752209 62 18201425987418362335 17492 89 18410576167254352810 17959699 21 18040708165120277245 1813 80 12678643982814522320 18186145 218 16805042908754309690 19050596 39 18335983095191163026 19433438 15 18335704918654526244 200 152 18335977640419478306 20279233 1 16200144370530231286 20300324 65 18343582962221912099 20645477 70 16298655097984221714 20715895 44 17903631878882592741 20871999 31 18272927233152004373 21033648 29 15574707010812469084 21267235 1 18411143536485898474 21709351 56 18259981544639363126 22079108 93 17313398807253793177 2255824 54 18040998415295532714 23402539 116 18271518728565438694 23402655 69 18408325467273119788 23557571 272 17846498136561401706 23559900 14 17916872288224568174 2838139 119 17387679515304115133 3082319 5 18408604773053884674 312423 11 18336275591143872578 4214541 1 18341610382743469402 4409770 3 16028450897016054246 474 4 17749957773211625980 495365 180 14707745382350987368 5104073 3 18409445873674088202 57096353 35 18338517551039614582 573450 72 18339913844807564202 633830 44 17821736009396113410 67856867 119 18336820987961724136 7615 1 18407757032488205928 77492 1 18334574629306970498 9709674 26 18341618092226265558 9971528 1 18261388907070686842 9981440 41 17612875207668237552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.51 9.69 2.2 1.04 2.86 0.52 -0.12 1.53 -1.34 -0.54 -0.28 0.36 0.16 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 749.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 17 23 13 12 26 10 6 21 3 20 7 25 2 15 19 28 8 4 14 18 22 11 27 16 9 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.1 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.4 2 0.24 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 3 -0.6 4 -0.41 5 -0.41 6 -0.9 7 0.1 8 0.29 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 2 4 5 8 9 rings 6 12 14 15 16 17 18 rings 6 7 8 9 10 11 13 rings 18 0 0 0 0 0 0 0 1 6