2771 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 9 8 7 7 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 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 5 11 12 22 23 24 6 7 10 9 25 26 8 13 11 14 12 27 28 15 16 29 30 31 32 17 33 18 34 19 35 20 36 18 37 24 21 38 21 39 40 41 42 43 44 45 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 2 6 7 10 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 -2.0573 -0.1141 -4.589 6.6873 -0.0688 -0.9383 1.3868 2.0974 -2.3643 -0.5969 1.1732 -3.2381 2.0297 3.4662 -1.1367 -0.5499 3.411 4.1254 -1.6303 -1.0436 -1.5839 -4.5656 -5.439 5.5387 -0.9309 -0.5229 -2.2994 -2.832 1.0835 1.4542 -3.2729 -2.7859 1.4821 4.004 -1.1686 -0.1226 3.9237 -2.0451 -1.0043 -4.1964 -3.9772 -5.5844 -5.0815 -5.4802 -6.4691 5.0073 -0.6063 -2.2435 -1.0534 -0.2352 -1.2115 -0.336 -0.8278 -1.2495 1.157 -1.0954 -2.2038 -0.0271 -1.0245 1.6098 2.0026 -0.216 -0.7114 2.911 3.3037 3.7579 -2.6712 -3.1365 -0.9001 -1.03 -2.2236 -1.575 -0.2593 -2.1657 -0.5528 -1.8487 -3.2044 0.3501 -1.4142 1.0001 1.6946 0.0249 3.2676 3.9649 -1.8826 -3.5834 -2.8741 -4.1724 -2.8055 -3.1188 -0.1688 1.6317 -0.2846 -0.4823 0.2173 -0.5664 -0.1353 0.951 -0.0198 0.1146 2.0762 -0.832 -1.325 0.888 -1.0883 1.2223 -1.4028 -0.3019 -1.184 1.1267 -0.0766 1.1153 -1.074 -0.4013 -1.647 -0.449 1.0229 -0.0233 2.2825 2.9827 -1.8697 -0.8459 -2.1818 1.7472 -1.9845 2.172 -2.3316 -2.1222 1.9873 1.778 1.2674 1.4684 -1.0541 -2.1178 -0.7007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AD300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.2023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 16958442622192899283 10764073 3 15119898312508227587 10940486 97 17628637750017724247 11101153 10 18263937682351049420 11640471 11 17826233991264653040 12553582 1 18337657733063530443 12788726 201 18334007281165120362 13134695 92 18193843875787345439 13540713 5 17823970131420334002 13583140 156 17630582567692695978 13590594 115 18337964497334596921 14068700 675 18334009532160038870 14251757 5 18337101277474564421 14347332 77 18411417276912545214 14713325 29 18199754648165832838 14955137 171 18193566781561907595 15219462 58 17836882851705748722 15842332 3 17679006107229472330 16087824 20 18338235948264300989 1813 80 18200883996931661119 18222031 100 18270955873049238959 200 152 18113338634944791782 20600515 1 17845107335619566359 20775438 99 17112394071477149391 21033648 29 9582969982279872806 21120745 212 18409174306992282429 21285901 2 17917164848026774983 21304303 172 18273219699277086217 21426921 1 18339080393755957836 22182313 1 17702075076909002744 22849341 161 18269008646931153675 23402539 116 18334020492589809530 23557571 272 18341894078329165366 23558518 356 18116441331998719418 23598288 3 18194389014058248618 266924 1 17968650510989814850 283562 15 18334574629302046738 4409770 3 18338513020287032117 5486654 2 18195237820493475557 59755656 520 18048879589408839148 6442390 28 17624998040333777977 70251023 43 18410859897288652586 7164475 11 18335985285651149990 77188 2 18268147737552692013 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 470.8 9.84 4.61 1.52 6.52 6.68 0.37 -12.23 -2.7 -7.72 -0.15 0.07 -0.15 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1015.556 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 263.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 11 15 6 14 12 9 7 13 5 3 2 8 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.19 10 -0.14 11 0.42 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.56 20 -0.15 21 0.19 22 0.27 23 0.27 24 0.48 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.57 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 cation 1 4 acceptor 5 2 5 7 8 11 rings 6 10 15 16 19 20 21 rings 6 7 8 13 14 17 18 rings 24 1 0 1 0 0 0 0 1 1