23350312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 11 11 12 12 13 15 10 11 13 14 15 16 8 10 11 17 12 13 18 10 12 15 19 20 14 16 21 22 14 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 8 10 11 17 3 1 8 7 13 12 18 2 1 9 10 15 12 19 2 1 10 1 7 9 20 3 1 11 2 7 14 16 3 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 2.4025 -0.8182 -2.7131 -3.3642 2.3867 -0.4321 0.135 -0.1493 2.0231 1.6454 -0.5918 1.2797 -1.6204 -1.8655 1.4302 0.252 -0.2958 -0.2303 3.1049 1.9203 1.2395 1.7638 2.2761 -1.0685 1.9549 -0.7759 -2.1361 -3.0443 0.8803 1.3947 0.3209 0.7376 -0.4877 1.4032 1.0993 0.0058 -1.0917 -1.4686 1.5539 2.4933 0.3389 -0.0002 1.1218 2.3837 1.5025 2.4606 -1.597 0.3223 -1.5984 -0.2752 0.8211 -0.6444 -0.4079 1.0088 0.798 -1.2544 -0.6182 0.1281 -0.6055 -0.0404 1.5798 -0.5284 -0.5744 1.7695 -2.3119 -1.1855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01644C2800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.8747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 8710046608075885890 12524768 44 17899152764746815973 12716301 132 17531257110306380993 13024252 1 16448640715805322688 13299463 15 17973748898978373615 13538477 17 16516807146413071424 141345 1 11989488055417938994 144361 1 18047774859263662914 14614273 12 17983574392608604190 14761567 1 17832430791168867751 14817 1 12260430324862096018 15852999 172 18127948975276259648 16945 1 17973420368302986000 19765921 60 16486124179260225744 19930374 2 17981024625133157694 20511035 2 18114169818268730168 21339142 36 17983028747273805398 22344851 262 17980193415785610683 22344851 341 18042674023328245129 22802520 49 18045788888145594397 2334 1 18335420162307003365 23388829 49 16032657254335134296 23419403 2 18340758244194459628 23526113 38 18127119771836923012 23559900 14 17973446495518099118 2748010 2 18335419041304682453 430814 3 13913763782032187724 4340502 62 17630332071961449123 5084963 1 18260835886179619337 5255222 1 18125747778946844382 5845 1 11056062860597666354 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 340.49 3.71 2.86 1.84 1.54 1.07 0.61 -0.76 -0.66 -0.67 -0.57 -0.15 -0.11 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 691.216 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.29 10 0.29 11 0.57 2 -0.29 3 -0.14 4 -0.14 5 -0.14 6 -0.14 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 7 8 11 13 14 rings 8 7 8 9 10 11 12 15 16 rings 16 5 2 3 0 0 0 0 1 1