54705753 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 7 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 18 18 19 20 20 20 21 21 21 14 17 40 6 11 14 7 8 12 22 6 7 10 9 23 24 9 25 26 27 28 11 15 13 29 30 31 17 18 16 19 32 17 20 19 33 34 21 35 36 37 38 39 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 7 8 12 22 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 -0.8761 -3.9953 -0.1104 4.0499 1.8478 1.2563 3.3266 3.4892 1.99 0.8119 -0.3776 5.5555 -1.6413 -1.1406 0.7428 -2.5415 -2.7547 -1.6946 -0.5182 -3.6135 -3.8062 3.8753 3.5822 3.6646 3.6405 4.0408 1.5939 1.8649 5.7932 5.9551 6.0774 1.644 -2.65 -0.5796 -3.3513 -4.5705 -4.0976 -4.6008 -2.9006 -4.6844 2.6726 -1.0375 0.5403 0.5846 -0.5434 0.7071 -0.734 1.7684 2.0055 -1.5154 -0.8079 0.4424 -1.3895 1.4816 -2.9191 0.9009 -0.438 -2.784 -3.5361 1.954 2.6474 0.7973 -1.5066 -1.0916 1.5672 2.6882 2.6592 2.5167 0.246 -0.383 1.3573 -3.522 -3.3026 -4.62 2.6949 1.5379 1.934 3.3969 3.1626 -0.3559 -0.2195 -0.1382 -0.1179 0.417 0.0026 -0.1017 0.0544 -0.4045 -0.1432 0.024 -0.0517 0.2051 -0.0518 -0.1801 0.1008 -0.1895 -0.1311 0.0248 0.0993 -0.2655 1.0669 1.4809 0.7892 -0.9266 -1.4738 -0.1758 -0.9274 0.8186 -0.8458 0.8037 0.5046 0.1613 0.0286 0.1587 -1.0312 -0.5955 1.8455 0.988 1.402 -0.1119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE5900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.8146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198037362282105968 10382601 240 18043817472107384459 10411042 1 17762055840885592074 10493431 412 18340492170865347825 10616163 171 18337954627230932862 10967382 1 18409728495196277230 1100329 8 18122064466802232715 12173636 292 18339356486885543190 12390115 104 18271260347317071160 12403260 363 18338790216932879838 12553582 1 17544760487532646166 13140716 1 18192999210270707019 13583140 156 16660636345517633225 138480 1 17329709821338119951 14081887 123 17910382124204066328 14790565 3 18338245872905210260 15042514 8 18120376716074535595 15196674 1 18410572855907407166 15309172 13 18409735019262188449 15442244 35 18263922314635660758 16752209 62 18338790225665362602 16945 1 17977380538988190087 19591789 44 18410012130430540559 20510252 161 18343303686442705969 20739085 24 17830756265119890624 20775438 99 15897242450468316023 21029758 11 17907571785500397143 21267235 1 18336271240262854414 21524375 3 18333448746326815371 2334 1 18410011061347739285 23366157 5 17898293805658553530 23402539 116 18270109240368435863 23557571 272 18201446917126071484 23558518 356 18044940310245974064 23559900 14 18343304735258692942 238 59 17394971437373890661 2748010 2 18337394940914359055 283562 15 18411695522163188707 3091708 16 9267841226395018403 335352 9 18409445912555698582 350125 39 18410014376946655073 352729 6 18265337394100167231 474 4 18267304231724286921 5104073 3 18409727327223422074 54173680 148 18120654896837275074 58807428 26 18336827476839332299 5939293 188 16969698893866394199 633830 44 18200873955129142852 7226269 152 18060417993860079280 7364860 26 18051411760265954590 81228 2 17901941164594156248 9709674 26 18342461486722507678 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 7.61 3.71 0.69 5.33 1.81 -0.06 -4.54 -0.75 -2.3 -0.23 -0.14 -0.17 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 925.987 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 11 -0.15 13 0.03 14 0.56 15 -0.15 16 -0.12 17 0.05 18 -0.15 19 -0.15 2 -0.53 20 0.14 3 0.29 32 0.15 33 0.15 34 0.15 40 0.45 5 -0.18 6 -0.33 7 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 5 3 5 6 10 11 rings 6 10 11 13 15 18 19 rings 6 3 11 13 14 16 17 rings 6 4 5 6 7 8 9 rings 21 1 0 1 0 0 0 0 1 3