44554590 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 8 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 9 7 9 23 4 8 5 6 9 20 21 10 12 8 13 14 11 22 15 19 16 24 17 25 18 26 16 27 28 18 29 30 31 32 33 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.2213 1.9728 0.5886 -0.3062 0.051 -1.7428 2.6227 1.9721 0.7301 -2.6908 -4.0376 -2.1416 4.0256 2.7649 -4.4363 -3.4883 4.7884 4.1574 -5.0513 0.7233 -0.8163 -2.4013 2.5162 -1.4223 4.5418 2.2885 -5.4821 -3.7991 5.8713 4.743 -5.1102 -4.7928 -6.0439 -3.2326 -1.7794 0.939 0.1245 -1.147 0.4642 -0.531 0.705 -2.1361 -0.5526 -0.2341 1.7996 -0.5686 1.8591 1.1013 2.1181 0.5883 1.8033 -1.3208 -0.9056 -1.622 -1.5997 -2.5275 2.6088 -1.5126 2.8296 1.3631 3.1578 0.5379 2.7109 -1.6627 -2.1727 -0.9776 -0.0951 -0.3298 -0.1295 0.3296 1.0471 0.1439 -0.2074 -0.0233 0.1423 0.0288 -0.1459 0.0844 -0.3056 0.1199 -0.2053 -0.0904 -0.1596 0.0658 -0.2702 1.8803 1.5135 0.0391 -0.7539 0.1789 -0.4707 0.2502 -0.3426 -0.1356 -0.2201 0.1764 -1.3082 0.3681 0.0406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A7D95E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.5214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.458 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17185314245092212107 10498660 4 18334571313692821605 10608611 8 18336263431970320181 10616163 171 18412263926572069127 11370993 70 18409727369793279470 11806522 49 18409729577701868839 11961588 58 17896904212429398428 12403259 415 18341894129816402344 12403260 363 18408881837173314720 12592029 89 18410293592791784370 12730499 353 18335992969468708595 12788726 201 17319581584438277362 128620 24 18343021099106388621 138480 1 17762338011477998334 14251751 93 18130783469103173439 14415576 193 18408888403861760252 14787075 74 18200311146988607137 15196674 1 18410575063188248941 15536298 74 18341613672509044068 17349148 13 18040997362374222313 17492 89 18340206289273725551 18186145 218 18272100370084890792 200 152 18131914862194111289 20645477 70 18271808973459433054 21267235 1 18411991259987440767 21524375 3 18260829310769162586 21618674 54 18337950087386723231 21709351 56 18335978701139309436 221490 88 18338525135783547635 22182313 1 18193583209642944746 22393880 68 18339082570940503790 22950370 63 9727637224034232768 23227448 37 18270399519896039630 23366157 5 17969506991734994874 23402539 116 18411694417617927092 23402655 69 18342175540057107157 23558518 356 17684925100660589048 23559900 14 18125433112125429010 25 1 18336828598189831916 2871803 45 18410569600496348255 3060560 45 18340205189919729998 3323516 105 18201716284073003641 351380 180 18409165519710364008 3545911 37 18336547132125192613 4214541 1 18411982434114925773 4280585 95 17408532744940450022 474 4 18041003942116550229 474229 33 18337953497242914939 4990 188 18202570557632073260 5104073 3 18409449150702622865 543358 83 18124881153135554593 58051976 378 18412824698528405759 59755656 215 18409450262935517759 6138700 20 18265618672368446094 6333272 397 18409166644933617416 633830 44 18342457015133992972 69090 78 18411418457616477698 7364860 26 18195245520609629579 7495541 125 17131827737300908337 77779 3 18412827962719621645 8272917 22 18270123379284398189 9709674 26 18410581664817168759 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 375.18 9.78 2.57 0.69 2.19 0.98 0.06 -2.67 -1.27 0.01 -0.02 0 0.07 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 821.674 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.1 Conformer RMSD 7 2010.01.21 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 9 1 7 10 4 6 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.55 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 4 0.3 5 0.12 6 0.09 7 0.12 8 0.18 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 6 10 11 12 15 16 rings 6 7 8 13 14 17 18 rings 7 2 3 4 5 7 8 9 rings 19 0 0 0 0 0 0 0 1 5