26058 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 6 13 4 14 15 5 16 17 7 8 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 -0.0261 -1.496 0.7859 -2.3759 2.2615 0.5889 -2.3018 -3.8472 -1.8917 3.2793 2.4669 2.556 -0.0358 -1.5098 -1.9794 0.7684 0.2803 -0.0412 0.6721 1.5775 -1.3005 -2.9276 -2.6817 -4.4883 -3.9585 -4.227 -2.6071 -0.9304 -1.8423 3.1464 4.3068 3.1878 1.7369 2.4116 3.46 2.4018 1.9068 3.5927 0.9786 1.0003 -0.1507 -0.2492 -0.3817 2.3562 -1.1801 0.1543 -1.034 0.3674 0.0323 -1.8933 0.8445 1.2306 1.8618 0.0124 -1.0998 3.1548 2.5201 2.4937 -1.54 -2.0679 -0.674 -0.7235 0.7906 0.7126 -1.8305 -1.5336 -0.3854 1.451 0.1502 0.073 -0.4568 1.1086 -0.2777 -2.2482 -2.4791 -2.1184 0.2232 -0.2913 -0.4673 0.0009 -0.019 -0.08 -1.2278 0.2077 1.2259 -0.8884 1.4485 -0.1323 1.3091 -1.3653 0.1919 -1.5539 -0.3216 0.3278 -1.1602 0.3565 -1.4624 -1.0749 -2.1235 0.3459 1.0928 -0.6554 1.4686 1.1193 2.1082 -0.8387 -0.5742 -1.9401 2.1036 1.6157 1.7975 -1.1578 0.5287 0.1439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000065CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.3589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18187363212070971897 10857977 72 18342165670417303328 12932764 1 18060135431617981294 13296908 3 18409448050969389679 14128692 85 18201159969759736460 15310529 11 15140956249334208339 15775835 57 18060137639220946862 16945 1 18410848901744827357 17990270 104 18337110175887009672 18186145 218 17022621940180038687 18511873 20 18343023272755472873 19107657 47 13326577319574757745 20201158 50 18333733524128121467 20281407 28 18413952784562954881 20528008 55 17275378811650748763 20645477 70 18192142918551800759 20653085 51 12252179602576562975 20711983 138 18339084787217494411 20711985 344 18045778992419975704 20711985 365 18121500154811506652 21028194 46 10807935950865621461 23402539 116 18412263965474331180 23419403 2 14070131966432369113 23552423 10 18196368341362479341 23598291 2 18058174002112139677 2748010 2 18197212551217101548 3248919 1 18113894957510026078 369184 2 17060333024729072403 7364860 26 18198061580331705672 81228 2 18191863427190857760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 246.95 5.7 1.78 1.14 1.12 0.46 -0.19 -1.36 0.14 -0.52 0.13 -0.11 -0.24 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 455.11 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 0 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 2012.05.21 4 1 6 hydrophobe 4 4 7 8 9 hydrophobe 4 5 10 11 12 hydrophobe 5 1 2 3 4 5 hydrophobe 12 0 0 0 0 0 0 0 1 1