5680788 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 16 16 8 8 8 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 2 2 3 6 6 7 7 7 8 9 9 9 10 10 11 12 12 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 27 27 28 4 5 8 20 20 28 13 26 42 12 17 32 11 10 11 15 13 16 14 13 14 29 18 30 19 31 21 22 19 33 34 23 24 35 25 36 27 37 26 38 26 39 28 40 41 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 8 -1 1 11 14 9 2 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 -1.2254 -3.3609 1.5223 -0.774 -0.4011 5.6696 2.5174 -1.927 -1.6274 -0.7136 -1.1646 1.1781 0.7251 0.2854 -2.9872 -1.1593 3.3101 -3.4261 -2.5138 -2.7082 4.4376 2.986 -3.3976 5.2285 3.7769 4.8982 -4.5252 -4.624 0.7113 -3.7181 -0.4681 3.011 -4.4807 -2.857 4.7062 2.14 -3.1312 6.0992 3.5186 -5.2284 -5.3777 6.4012 1.7672 2.8466 -3.8533 1.9389 2.1411 3.0292 -1.3386 0.3222 -2.1155 -3.1707 -0.7273 -1.5145 -2.9211 -0.5177 -2.3796 -4.4865 -0.2394 -3.6916 -4.7433 2.773 0.0902 0.544 3.4785 1.1856 1.6395 1.9602 4.1213 3.8616 0.4507 -1.5758 -5.3249 -2.1227 -3.8925 -5.7641 -0.5047 0.306 3.5471 1.4252 2.2352 4.7425 4.2194 3.1039 -0.3416 1.3383 -0.2092 -1.7083 0.79 0.8045 -0.578 -0.1128 0.0667 0.036 -0.1237 -0.3772 -0.1859 -0.3443 0.2796 0.2178 -0.23 0.4606 0.4298 -0.2265 -0.9925 0.8848 -1.1516 -0.6457 1.2315 0.4663 -0.564 0.7852 -0.5489 0.3081 0.1983 -0.9918 0.6256 0.5707 -1.8622 1.5241 -2.1981 -1.2501 2.1027 -1.1035 1.4725 0.1678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0056AE9400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.0806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18410284822622079067 10165383 225 18046926891629207628 102385 1 18410853222593749206 10411042 1 17833553774703895023 10937287 8 18338515218772243137 11059845 2 18193246691040044144 11115154 58 17700105963769939799 11582403 64 16084990219982983357 12788726 201 18196349602420257687 13140716 1 18049167962440740899 13540713 4 18130513015861811388 1361 2 18264208007176135749 13726171 33 18341614884424104384 138480 1 17041199039503177197 13955234 65 17761495786145634945 13965767 371 18041553621264520868 140371 6 18263650739063065951 14394314 77 17401211569351671497 14790565 3 18266742372850788229 14955137 171 17687757442002447067 15230672 131 18263652771632733822 15961568 22 17546448242635354652 18681886 176 17331389879769893139 19319366 153 18053934061958455685 19427546 62 18265615368921261101 20238998 120 17907294708796862375 20600515 1 17764889260701045542 21049683 118 18190442905422610913 21796203 349 17034755325839397275 23558518 356 18260552242524317290 23845131 108 18264770965618485265 24771293 8 17624985215054964675 283562 15 18337946913068794507 3178227 256 17689448083095584403 4058900 60 18052268297004459120 5252454 2 18262243201292502332 6442390 28 18337958870294384061 653340 110 18338799030300872544 7808743 9 18335427872222153956 9777508 108 18411138038964390512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 9.9 7.55 1.08 8.51 5.73 0 -13.68 -0.85 -8.86 -0.82 -0.03 -0.86 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 9 8 1 7 3 10 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.55 10 0.09 11 0.35 12 0.11 13 0.47 14 -0.14 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.08 20 -0.02 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.11 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.45 5 -0.65 6 -0.53 7 -0.6 8 -0.64 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 1 8 donor 5 2 20 23 27 28 rings 6 17 21 22 24 25 26 rings 6 9 10 11 12 13 14 rings 6 9 10 15 16 18 19 rings 28 0 0 0 1 1 0 0 1 6