2201551 -OEChem-04262404033D 39 41 0 0 0 0 0 0 0999 V2000 1.9882 -2.1287 -0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 0.3430 -1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 0.0112 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -0.1863 0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 1.2702 0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 2.0222 0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -0.0647 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -0.7821 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3016 0.2690 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -0.3852 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4032 0.6289 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -0.9922 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 1.2337 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -0.4559 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -0.9113 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 0.1453 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -0.2569 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -0.7123 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -1.0945 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7377 1.5460 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7704 0.7440 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -0.7700 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 0.5266 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 1.0343 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 -0.6867 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1607 1.5790 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4485 -0.1298 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -0.3543 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -1.1655 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -0.3018 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -0.0079 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -0.8153 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -2.1052 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 2.5524 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5301 1.0025 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0593 -0.2025 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7684 1.5220 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9057 -1.5441 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6985 0.7489 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 2201551 > 0.8 > 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 > 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 > 6 > 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 > 1 > 3 > 002197CF00000001 > 57.1405 > 35.622 > 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 > 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 > 954.133 > 241.2 > 2 5 10 $$$$