5753 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 12 51 21 24 25 55 6 7 13 26 10 11 17 8 14 27 9 12 28 16 19 20 12 29 30 15 21 31 32 15 33 34 18 35 36 37 38 18 23 39 40 41 42 43 22 44 45 46 47 48 25 24 49 50 24 52 53 54 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 13 7 26 2 1 6 5 11 10 17 2 1 7 5 8 14 27 1 1 8 7 9 12 28 1 1 9 8 19 16 20 2 1 11 6 21 15 31 2 1 12 1 10 8 32 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -0.0648 -5.269 6.2671 -6.1807 -1.1 -2.0574 0.2827 0.9394 2.4203 -1.4346 -3.3092 -0.002 -1.9377 1.1673 -3.3494 3.2199 -2.3722 2.5761 3.0553 2.5054 -4.5808 4.571 4.4439 5.171 -4.9619 -0.9302 0.1825 1.029 -1.3979 -2.0638 -3.1735 0.4049 -1.5747 -1.9415 0.7284 1.2149 -4.0906 -3.5993 -1.4966 -3.0348 -2.8762 2.5452 3.1701 2.7932 2.6447 3.532 1.8845 2.2154 4.9472 4.9025 0.0326 4.9736 -4.1913 -5.0721 -6.8778 -1.8752 0.289 -0.3792 -1.9359 1.2021 0.0513 1.0773 -0.262 -0.4413 -1.2594 0.5116 -1.4916 2.4513 2.2719 2.0402 0.8346 -0.0394 2.1379 -1.6525 -0.687 -0.1597 -1.7044 0.8448 -0.4147 -1.4098 1.172 1.0841 -0.1627 -1.2452 -2.1086 0.3334 -2.3526 3.3164 2.7219 3.203 2.3651 2.3738 2.5357 0.0404 0.7676 -0.983 2.1964 2.9971 -1.6062 -2.5964 -0.5606 0.0101 -1.7067 -2.5241 -1.8771 -1.0914 1.7691 -2.171 -1.175 -1.2875 1.4481 0.6149 -1.2746 -0.584 -0.3027 0.0653 0.3511 -0.1195 0.4118 -0.448 -0.7192 0.0814 -0.0497 -0.0376 -0.5077 0.1146 1.5812 0.5203 -0.3316 1.9353 -0.3007 -0.2252 -0.4391 -0.7194 -1.0648 -1.3928 1.4408 -1.2148 -1.5449 -0.1584 -1.795 -0.4592 -0.6136 1.0121 0.3399 -1.1305 0.2257 -1.4535 2.223 1.913 1.8196 1.6152 0.185 -1.398 0.0467 2.302 2.5062 2.2058 -0.8473 0.8035 2.0076 -0.6436 -0.9356 -2.1272 -0.7823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000167900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.7462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17966970525741375457 10498660 4 18041273253920121084 11961588 58 17240768423528979620 11963148 33 18340759425274894519 12011746 2 18259705605263612508 12166972 35 18060422447023642857 12236239 1 17775289382622113073 12403259 226 18412254021887237805 12403259 415 18335132081713296197 12788726 201 18335417907417986081 12916754 54 18343580746456851609 13224815 77 18187081719882821401 13533116 47 17917148428292779777 13583140 156 14057014831484069429 13862211 1 18410006628857249610 14787075 74 18334577944800027411 14931854 50 18261396616115029462 15142383 8 14979966834721333139 15196674 1 18410853226808822284 16752209 62 18336540530343565008 16945 1 18341884195387845240 17349148 13 17967531255507758755 19591789 44 18410851032180546423 200 152 17989487428724773161 20028762 73 18201994460779341975 20645477 70 18409724105966683972 20691752 17 17386005022733225336 20775438 99 17552043596784043143 20871999 31 18335143064102316844 21033648 29 18113889464184070909 21267235 1 18340491157690714431 221357 26 18411980256265573156 22393880 68 18262508213348350381 23402539 116 18413103953270794573 23522609 53 18125192452265805817 23559900 14 18341324582508273576 2871803 45 18261105292224420561 296302 2 14490194899214243024 335352 9 18412824664991873301 350125 39 18411984620448503721 4280585 95 17332809349339842310 4340502 62 15864077550526043840 46194498 28 18202569492796812268 465052 167 18130791195601632815 474 4 17095537218519380204 484989 97 18042978759632137747 5104073 3 18342732984004880521 59755656 215 18410291385384017271 7495541 125 17489862765141916834 9709674 26 18336826489076085569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 11.83 2.35 1.15 1.61 0.66 -0.42 -4.14 3.89 0.55 0.1 -0.23 -0.29 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.68 11 0.06 12 0.28 16 -0.28 18 0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.34 3 -0.57 4 -0.68 51 0.4 52 0.15 55 0.4 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 5 5 6 11 13 15 rings 6 5 6 7 8 10 12 rings 6 7 8 9 14 16 18 rings 6 9 16 19 22 23 24 rings 25 7 7 0 0 0 0 0 1 20