24761366 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 17 8 8 8 8 8 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 13 11 14 17 26 38 26 8 12 17 11 13 10 11 15 14 16 18 19 14 20 27 21 28 25 22 29 23 30 21 31 32 24 33 24 34 26 35 36 37 1 2 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 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 -0.197 1.6597 2.4138 -1.1142 -5.3015 -6.4831 -0.3454 0.7983 3.0831 3.279 1.8329 -1.6397 0.992 2.2397 4.0797 4.4722 -0.3139 -2.7959 -1.7193 5.2666 5.4626 -4.0318 -2.955 -4.1114 0.8287 -5.4001 3.9514 4.6494 -2.7665 -0.8408 6.0387 6.3873 -4.9201 -2.9724 0.4978 1.1349 1.6785 -6.1759 0.8648 -1.6968 2.163 -3.4456 2.4 0.8548 -1.2421 -0.4937 -0.0295 0.9765 -0.8126 -0.6003 0.4732 1.278 -0.3026 1.71 -2.6616 -1.1637 0.5765 0.4306 1.4351 -0.5502 1.1901 0.6267 -3.2464 1.2656 -1.0809 2.4985 -2.0608 1.0311 0.2178 2.0049 -1.0009 2.1028 -4.1839 -2.5763 -3.4546 2.8227 -2.431 1.5241 -2.1047 0.1252 1.3081 0.1323 -0.2765 -0.3268 0.6749 -0.2717 0.6924 -0.0611 -1.2333 -1.2748 1.62 -0.2736 -0.3945 -0.6009 0.6835 1.6149 0.6697 -0.3962 0.8882 0.3484 -1.1989 0.5621 2.3675 -1.0001 -1.2127 1.1333 2.3486 0.6672 -0.8311 1.4772 -1.6565 -2.006 -0.5449 1.4468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179D41600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.9698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 12180140812101084449 10688039 33 16153702102947908596 11640471 11 18337682987391330261 12107183 9 18338226090765308762 12236239 1 18334852852803404114 12403259 118 18259991487573263553 12422481 6 17823130147027378461 12633257 1 16950286229945967857 12730499 353 14908180871642721653 12788726 201 17687196691161854422 13140716 1 17750234888537834416 13540713 5 17752767106940355734 13583140 156 17059493101457708914 13782708 43 14201390594967259616 13965767 371 18262236625238493029 14294032 229 18058738047525411839 14739800 52 17774994635985383921 14840074 17 17894633677467526036 15209294 21 18341325660687047896 15238133 3 18272647983179928184 15475509 8 18261970574481035228 17980427 23 18335137635379667253 1813 80 11458426833968046147 19377110 9 18411149035130234051 19784866 140 10303816488164651441 20261772 1 17968085456908262268 20511986 3 18336248103659100837 20715895 44 17972873667066011661 20739085 24 18189057490928237910 21033648 29 17845924247347370594 212916 134 18201714072291238672 21756936 100 17988064699770915296 22182313 1 17824243918215407902 23184049 59 17967812764548841494 23559900 14 17988378013276868652 23569917 315 18410572898916421231 23598288 3 17975704097152002310 25147074 1 17824545403302221710 2838139 119 17060327509580062873 3472631 163 17989485246918810417 351380 3 8862941676105411209 4340502 62 18343024380698799047 44802255 64 16628843010009584828 474 4 18335989679597833531 5104073 3 17824529993471338440 513202 73 17387955496996138890 59755656 520 18272362088264813678 7064713 232 18410849984192682440 86090 222 15069186649864854568 9981440 41 18341617031553901747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.61 11.52 2.76 1.67 6.37 2.4 -0.62 -8.75 5.2 0.76 -0.41 -1.19 -0.52 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1104.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 7 9 5 4 10 3 2 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.14 10 0.09 11 0.47 12 0.12 13 0.15 14 0.47 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.06 26 0.63 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.29 8 0.12 9 0.09 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 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 6 12 18 19 22 23 24 rings 6 8 9 10 11 13 14 rings 6 9 10 15 16 20 21 rings 26 0 0 0 0 0 0 0 1 1