68617 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 17 17 7 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 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 18 20 6 17 27 5 8 10 21 7 22 23 7 9 24 25 26 9 11 12 13 14 15 28 16 29 18 30 19 31 16 32 33 34 35 36 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 4 5 10 8 21 2 1 6 3 7 9 24 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 -3.2742 -5.5574 2.7887 0.2339 0.7143 2.94 2.2278 1.1484 2.4234 -1.2243 0.7545 3.2423 -1.5674 -2.2012 1.5796 2.8214 3.2758 -2.9024 -3.5362 -3.8868 0.2927 0.2294 0.423 4.0062 2.5448 2.5032 3.3337 -0.2038 4.2223 -0.7998 -1.9427 1.2528 3.4663 2.5552 4.2487 3.4082 -4.2904 0.9409 -0.0587 1.7872 0.1242 1.5897 0.9883 1.6699 -0.8229 -0.4196 0.0837 -2.1603 -1.3415 0.4785 -0.348 -3.0634 -2.6526 3.1397 0.4411 -0.3853 0.0092 -0.2232 2.1237 2.1258 0.9193 2.703 1.1445 1.3547 -2.516 -1.0391 0.8068 -0.6584 -4.0882 -3.3532 3.7632 3.1675 3.619 -0.7246 -2.5357 -0.4728 -1.02 1.208 1.2172 0.2006 1.376 0.4352 -0.0136 0.7682 0.2358 -0.6912 -0.5206 1.6593 -0.4348 -0.9032 -0.8087 -0.9229 1.2572 -0.0341 2.2507 2.0448 0.3061 0.4586 1.5456 2.3023 -1.7664 0.6065 -1.0535 -1.2176 2.6678 -0.5854 -1.425 -0.2714 -0.3067 -1.7853 1.9629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C0900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.2012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.392 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17978536417545713040 10646746 165 16732695056236365829 11759241 127 18114455786118901255 12236239 1 17132114624015676203 12553582 1 17914619354070407758 12670546 177 18261671566915182207 12730499 353 18339650056732778515 13134695 92 18129653102672909584 13533116 47 18201722856217024179 13836976 161 18413105091247256206 13911987 19 18123765393895060616 14739800 52 15647626686913608548 14863182 85 17917987261808566510 14866123 147 10082925658722433845 15502722 9 18411422812581310620 15961568 22 17096373997738196213 16752209 62 15697999592506291425 16945 1 18343587313398459466 17134986 127 18193286414881528940 1813 80 17629777677335039822 18186145 218 18114740417849036337 19786989 88 18335985358364699176 20361792 2 17773588313347906819 20645477 70 18412259519566247835 20671657 53 18123192303338873382 20715895 44 12686741787459294351 21639500 275 18343299283963953970 22112679 90 16916792829388974683 2255824 54 18060418023497237666 23114952 82 18333737896499741908 23419403 2 17322451142351431586 23526113 38 17969510303112510883 23557571 272 17169289185402564763 23559900 14 17821727208734116235 23598288 3 17272859697225408705 23598291 2 17631470993866014577 238 59 18337657663952994943 2748010 2 18125736809837903386 3060560 45 18270960258089145600 312423 11 17988936526560682393 3323516 105 18411135823188709115 458136 41 18268451172454249818 46194498 28 18334013874013090863 5281201 14 18334573495583356125 57527585 21 18042108998948260589 59682541 52 18127385906002953189 6049 1 17968669224204118433 633830 44 17702399522400948560 7471813 234 17916579826383553250 77492 1 17132115727859168667 81228 2 17260186593275856858 8272917 22 18342465824412356673 9981440 41 15117284008854491440 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 410.35 8.12 2.82 1.69 8.8 0.46 -0.38 -0.96 -2.47 -4.71 -0.82 1.18 -0.54 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 867.203 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 16 4 7 11 14 15 8 12 3 9 5 10 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.27 18 0.18 19 -0.15 2 -0.18 20 0.18 27 0.36 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 4 0.29 6 0.41 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 cation 1 3 donor 6 10 13 14 18 19 20 rings 6 4 5 6 7 8 9 rings 6 8 9 11 12 15 16 rings 20 2 2 0 0 0 0 0 1 1