53383494 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 8 8 7 7 7 7 6 6 6 6 6 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 31 31 32 11 21 32 7 10 11 8 13 34 8 14 12 15 8 9 33 16 17 12 18 15 19 14 20 22 21 24 35 25 36 23 37 26 38 28 39 30 29 40 26 41 27 42 27 43 44 45 29 46 47 31 48 32 49 50 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 7 3 8 9 33 3 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 -0.2764 0.5945 0.8503 -2.1024 -2.3924 2.9978 -0.2573 -1.5942 -0.1971 2.0784 0.7031 3.1288 -3.3088 -3.4672 1.8806 -0.5989 0.2598 2.2761 4.3584 -4.2463 1.7681 -4.6238 3.5042 -0.5439 0.315 4.5466 -0.0869 -5.3913 -5.5787 2.6636 1.9976 0.7424 -0.2224 -1.6676 -0.9583 0.5782 1.5178 5.1792 -4.0986 -4.7784 3.6467 -0.8571 0.6697 5.5032 -0.0443 -6.1493 -6.479 3.6716 2.3838 -0.116 -1.0923 -3.3872 0.4851 0.3146 0.4165 -1.346 1.4341 0.7207 2.4083 0.836 -0.7369 -0.0876 -0.2921 -0.2157 -1.6855 3.7321 1.9795 2.0725 0.2352 -0.8831 -3.0443 -0.756 2.3829 4.6273 2.8745 1.4648 4.1985 -1.4155 -1.3542 -4.0867 -5.1373 -4.6622 2.0114 0.4365 4.0792 0.962 2.8454 -0.4782 -0.9295 -0.7134 3.3449 5.6579 2.541 1.7041 4.8952 -1.886 -1.777 -4.0954 -6.1181 -5.0843 -0.8793 -1.322 0.4169 1.7108 -0.4905 0.4089 0.4177 0.5084 -0.7448 1.0415 -0.2345 1.0037 1.4721 0.0911 -0.15 -0.567 -1.9908 1.6772 1.5958 2.3198 -0.7285 -0.4963 2.2639 -1.6354 -3.0592 2.2224 -2.8815 1.7181 0.3353 -0.7905 -1.4656 -1.7678 1.3486 2.6159 0.3981 -2.1813 1.7274 1.5728 3.3927 -1.5697 2.7477 -1.4971 -4.0301 2.677 -3.7135 2.3395 -0.1031 -0.4007 -1.7023 -2.2696 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E914600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200594821648320744 11297750 10 18049444738411785419 11445158 3 17898843823580939863 11578080 2 17906182750417257364 12058002 1 18117306767724066153 12160290 23 16881607237788568805 12293681 25 17907276781012259023 13681431 1 18041861574466834421 140371 6 18335150821061310089 14400156 350 18117002281135723645 14840074 17 18191018104976434168 14863182 85 18269569384348377387 14955137 171 17971200476107960472 15219462 58 17986108513703353320 15324884 4 18262782043257030028 15420108 30 17760361484797977620 15775530 1 17976809900853645064 161222 10 17914904376795152543 18365409 1 17626095713536320335 18681886 176 17975996567055008636 1979834 28 18339933709368886035 20600515 1 17313094225010073613 20739085 24 18338799030047755927 20775438 99 17545839825836099573 21033648 29 18197475498259448433 21049683 271 18269578069231861750 21285901 2 18189319191975816405 22440779 20 17398719676580982105 2260408 40 18268175135470450579 25019877 29 18201728396624467142 255183 313 18125136463751506954 3380486 145 17394968435192535732 376196 1 16967105292393484104 4015057 19 17263821613034668494 469060 322 18051095307117504534 563151 74 17702366391355341985 57527306 92 17313960748243289172 57527585 103 17547564877996442712 7399639 24 18339627963473677192 81228 2 17897165711012866561 9981440 41 17405084831394805520 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.88 8.2 6.51 2.73 9.36 3.37 -0.57 3.5 7.61 -4.53 -7.15 -0.84 -1.92 3.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1426.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 5 11 14 18 2 12 8 7 17 16 20 9 19 4 3 13 6 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.57 10 0.12 11 0.63 12 0.18 13 -0.15 14 0.23 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.01 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.63 7 0.62 8 0.01 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 3 4 5 8 cation 5 2 21 30 31 32 rings 5 4 5 8 13 14 rings 6 10 12 18 19 23 26 rings 6 13 14 20 22 28 29 rings 6 3 6 10 11 12 15 rings 6 9 16 17 24 25 27 rings 32 1 0 1 0 0 0 0 1 1