337346 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 8 8 8 8 7 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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 16 17 20 20 21 21 22 22 23 11 12 13 18 19 8 9 10 13 14 34 17 39 40 11 24 25 12 26 27 13 28 29 30 31 32 33 17 18 16 18 20 19 21 19 22 35 23 36 23 37 38 1 1 2 2 2 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 2 1 2 1 1 1 1 1 2 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 39 40 -6.3838 -1.5899 1.7613 2.4865 -3.9922 -0.4598 -0.0729 -3.9593 -5.2006 -2.7898 -5.2288 -6.4411 -1.5726 0.78 3.2867 3.4716 0.9392 1.9294 2.3142 4.3958 4.7685 5.6858 5.8719 -3.8907 -3.1162 -5.2589 -5.1778 -2.7961 -2.7159 -5.2965 -5.2344 -7.3381 -6.5509 -0.5027 4.2764 4.941 6.5455 6.8768 0.1703 -0.998 -0.5613 -0.6283 2.5188 -2.7592 0.4643 0.948 -1.8801 -0.5448 1.291 1.2945 -1.3904 0.4025 0.412 0.3678 0.7386 -0.6381 -0.9628 1.3075 -1.5476 1.5904 -1.1668 1.0603 -0.3164 -0.0536 -1.2335 2.0068 1.8585 2.0156 1.852 -1.9672 -2.102 1.0105 -0.1124 1.9174 2.6675 -2.2369 1.7214 -0.7283 -2.8604 -1.6546 0.7818 -1.1845 0.2429 -0.1488 -0.3713 0.1018 -0.1086 0.6964 -0.2459 -0.3378 0.6484 -0.2706 -0.5299 0.0701 0.1241 0.0225 -0.0289 0.1527 -0.0587 0.2006 -0.0034 0.1745 0.0725 1.6763 0.6109 -1.0738 0.6936 -1.1638 0.6042 -0.2821 1.4803 -0.1164 -1.2328 0.4068 0.2807 -0.0822 0.2337 0.0522 -0.1924 0.2255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000525C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261948652678150152 10411042 1 17907859505961306582 10835480 77 18335413518504708821 11045977 3 18261114097308213251 11578080 2 13697308554864751260 11646440 116 18059856173314141296 11719270 70 18411131412173160058 11963148 33 18260823825933603962 12107183 9 17621888582789979521 12236239 1 17632295666288998569 12596602 18 17131831018904115355 12730499 353 18410578379357071962 12788726 201 17203335472319341073 13402501 40 18334014999347334363 13533116 47 13829865573619726348 1420 363 18333734619634678819 14251764 18 18334288795613479768 14341114 176 18410579478878969857 14464042 87 17775290443299947472 15196674 1 18410292510185302998 15475509 35 16733807707202725488 17349148 13 12685093661644759495 17844677 252 18409736144871044253 18785283 64 18189618418073862924 200 152 18273494563930077593 20645477 70 18272369720416365438 21236236 1 18271522121722257639 21267235 1 18341335496863821262 21521721 280 18201439224839755096 21623969 137 18411142441448443147 21682296 61 18129390297492234798 23402539 116 16081084870660699903 23557571 272 17313382279892538629 23559900 14 18334852857784621889 239999 70 18341899558913371438 335352 9 18412262831829948254 350125 39 18410293626945826549 3545911 37 18411136935110160221 4073 2 18113905970328432475 4214541 1 18408604730605748293 42630746 31 18343021077895237926 4325135 7 17749394779912743662 4340502 62 17458061551983118330 465052 167 18040995133797677986 5104073 3 18339919294989181488 542803 24 16271927116536173121 59755656 215 18408604746951849550 7495541 125 18186523223894849500 9996256 80 18342173418617699559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.91 15.43 2.06 0.74 13.09 0.33 -0.02 -0.64 1.64 -1.29 0.04 0.43 0.05 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 10 6 2 4 14 3 5 8 7 11 9 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 0.33 11 0.28 12 0.28 13 0.57 14 0.12 15 0.09 16 0.09 17 0.11 18 0.47 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 5 -0.81 6 -0.54 7 -0.9 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 cation 1 7 donor 6 1 5 8 9 11 12 rings 6 14 15 16 17 18 19 rings 6 15 16 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 20