17337909 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 16 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 12 13 13 13 16 17 18 18 18 19 19 20 20 20 21 21 22 23 23 23 11 12 15 18 14 23 17 22 14 15 16 11 16 27 10 12 13 11 14 15 24 25 26 17 19 20 28 29 21 30 31 32 33 22 34 35 36 37 38 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 34 35 36 37 38 1.0885 3.8231 -1.5127 -4.088 0.1062 4.7308 -1.1867 -1.3934 1.9205 0.4976 -0.0813 2.3748 2.8091 -0.2807 3.7163 -1.8939 -3.3633 5.1416 -4.1949 5.0378 -5.5156 -5.3968 -2.3389 2.3129 3.6791 3.1614 -2.0745 5.6603 5.6953 -3.8922 4.5034 4.469 6.0295 -6.4383 -6.1086 -3.2739 -1.8434 -2.5665 0.9253 1.6626 -2.679 0.3488 -3.842 -0.4426 2.3911 0.0649 -1.5054 -1.5743 -0.3244 -0.2052 -2.6949 -2.7876 0.2832 1.3866 1.4981 2.2203 2.5937 3.7304 2.0848 0.7145 -3.8488 -3.5899 -2.5526 -2.9059 -0.6904 1.8694 1.8993 3.6312 4.0934 4.0639 4.1903 2.6464 -0.0979 -3.6036 -4.6597 -4.1503 -0.0167 0.0484 0.503 -0.0387 -0.6294 0.0309 -0.0363 -0.0786 -0.0411 -0.0698 -0.0601 -0.0108 -0.0437 -0.1048 0.0232 -0.0664 -0.0448 0.0835 -0.0286 0.1067 -0.0114 -0.0182 0.5039 0.3409 0.6044 -1.0585 -0.0986 0.9822 -0.8056 -0.0292 -0.7774 0.9809 0.1337 0.004 -0.0108 1.0143 1.0456 -0.5227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01088E3500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338236085375693538 10090160 65 18336260133656781717 10411042 1 17329991811753636838 10493431 412 18410009970046653788 10835480 77 18191299387175807381 1100329 8 18265046942963977274 11578080 2 17058907026894282746 12107183 9 18335968815269208904 12390115 104 18196388115666476360 12788726 201 17974559509910734810 13583140 156 16443885220556645316 13590594 115 17690280838832370035 138480 1 17473825022531142187 14528608 73 18412825755180479645 14765038 42 18129682862933827329 14787075 74 18273207608569971757 14790565 3 18412266099440821233 15196674 1 18338516318768992199 16087824 20 18195807604236107247 18681886 176 18124588687696626090 19427546 62 18337674114115640021 20028762 73 18127399056655496407 21049683 118 18192687090238006112 21197605 99 18411144645542561291 21236236 1 18340768260047956159 21521721 280 18413395337106575825 21709351 56 18051684452345508909 23227448 37 18339080509588615396 23558518 356 18115591602989445290 23559900 14 17833263126272223091 239999 70 18057043506057520974 283562 15 17975124658993081586 335352 9 18410856517645204454 33824 294 18192432966103678211 350125 39 18265332807480887212 474 4 18340768130845353569 474229 33 18410011018566884283 5104073 3 18262524663511002969 5171179 24 17340959367225700321 5486654 2 18410859832795519293 621550 34 18116149961754748365 6327066 14 18337106869258837196 633830 44 18200028418039864573 7808743 9 18337949125277807976 9709674 26 18049166562671584563 9999458 23 18193558869883683774 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.98 11.17 4.94 0.63 1.93 2.85 0 -12.42 0.31 -0.94 0.15 0.03 0.1 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.505 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 10 60 28 25 57 7 19 43 51 4 49 14 16 52 40 36 55 47 45 59 34 53 29 37 15 41 3 20 63 42 27 26 9 24 31 33 39 22 44 13 23 17 11 30 12 56 48 58 21 32 5 18 38 46 6 35 8 62 50 2 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.81 16 0.71 17 0.05 18 0.28 19 -0.15 2 -0.43 21 -0.15 22 -0.01 23 0.28 27 0.37 3 -0.43 30 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.57 8 -0.49 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 5 4 17 19 21 22 rings 23 0 0 0 0 0 0 0 1 5