2201551 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 13 14 14 15 15 17 18 19 19 20 20 21 21 21 22 22 23 12 16 5 7 12 10 16 30 6 13 13 19 12 14 15 11 16 24 25 17 18 21 26 27 20 17 28 18 29 31 32 22 33 23 34 35 36 37 23 38 39 2 2 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 2 1 1 1 1 1 1 1 1 1 1 2 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 39 1.9882 -4.7249 2.5695 -3.9514 2.2088 3.2987 3.9412 0.1466 -6.3016 -2.5828 -7.4032 1.5977 4.3716 -0.6559 -0.4048 -4.9186 -2.0242 -1.773 4.8272 5.7377 -8.7704 6.1869 6.6364 -6.2491 -6.5396 -7.1607 -7.4485 -0.2281 0.2184 -4.2807 -2.5847 -2.1946 4.4922 6.0943 -9.5301 -9.0593 -8.7684 6.9057 7.6985 -2.1287 0.343 0.0112 -0.1863 1.2702 2.0222 -0.0647 -0.7821 0.269 -0.3852 0.6289 -0.9922 1.2337 -0.4559 -0.9113 0.1453 -0.2569 -0.7123 -1.0945 1.546 0.744 -0.77 0.5266 1.0343 -0.6867 1.579 -0.1298 -0.3543 -1.1655 -0.3018 -0.0079 -0.8153 -2.1052 2.5524 1.0025 -0.2025 1.522 -1.5441 0.7489 -0.2971 -1.462 0.0399 0.6955 0.3808 0.4322 -0.1203 0.1434 0.3605 0.5108 -0.6341 -0.051 0.1333 -0.945 1.4143 -0.2672 -0.7609 1.5984 -0.4552 0.0584 0.0254 -0.5261 -0.2739 1.1446 0.8434 -1.1253 -1.4247 -1.939 2.2675 1.6518 -1.6509 2.5951 -0.6561 0.2531 -0.7187 0.4932 0.7953 -0.7835 -0.3368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002197CF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.1405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15502381127906649917 10299344 5 17489586758523536015 10411042 1 17980483352909256590 106641 1 14707214331304484197 11646440 116 17749115478627763405 12166972 35 17203609298297011624 12236239 1 17346883342887309186 12516196 113 8574713498734153967 12730499 353 18260548900612545195 13533116 47 17604421899552682674 13540713 4 15359359842242408987 13540713 5 15768112081544892179 13968360 50 17418096481751344327 14123256 10 16200152089061183389 14170010 4 18412826889352142560 14251752 14 16917349217080812081 14251757 52 16877953767187207956 14294032 229 16055498067104417689 14933364 13 18409449185384081349 15048467 5 18343019995705774063 15183329 4 17346883351424476921 15690457 1 10881407547908506521 15716309 27 11097856298428576937 17492 89 8717458691596942000 18006028 8 11384113042697792971 18335252 114 18273490170025871213 200 152 17775006790769185322 20157964 124 18342460326627669782 20281389 69 17095519586929621533 20735858 18 15719392828855135867 21033648 29 18115300211112479504 21150785 3 17632857525790049711 221357 26 18342457024045985848 22224240 67 16877943850118160003 23559900 14 18409448128278690984 246663 6 13614520775612137357 249057 3 18131631205716723983 2838139 119 18342175566291426881 29717793 49 17203615878418737836 3004659 81 15482669099927412488 335352 9 18343590634173128934 3545911 37 18260548922514259603 3633792 109 17988650636347320967 4073 2 18187650253283652563 4325135 7 17775567525179007621 5283156 175 16486978366803982295 5385378 56 17022896809597568019 5758199 1 17530965761974965937 58902169 19 17917704733953004196 59682541 35 16877668976759663577 59682541 52 18130235874090462542 59755656 215 18334014960497579710 59755656 520 17748820843533790723 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.67 20.79 1.44 1.05 25.96 0.15 -0.13 7.64 3.22 -1.92 -0.11 0.72 -0.16 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 954.133 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 39 11 27 16 7 36 50 46 44 13 25 22 43 18 14 33 17 12 5 26 45 19 35 4 2 29 21 49 32 28 41 31 48 38 20 40 34 23 10 47 8 37 42 51 3 30 15 24 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.12 12 0.49 13 0.23 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 28 0.15 29 0.15 3 0.56 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.55 5 -0.42 6 -0.23 7 -0.15 8 0.09 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 4 donor 5 3 5 6 7 13 rings 6 7 13 19 20 22 23 rings 6 8 10 14 15 17 18 rings 23 0 0 0 0 0 0 0 1 3