56927970 -OEChem-04262410473D 74 77 0 1 0 0 0 0 0999 V2000 2.4036 -2.3249 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6927 0.0669 1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8667 1.0046 1.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 0.4487 -0.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2720 -0.8106 -0.0948 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7313 -0.8017 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4440 0.4484 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9031 0.0812 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1563 1.6596 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -1.9604 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 0.5399 -0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6479 1.7572 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -1.4159 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -2.0956 -0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0779 0.9269 -0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5761 0.6641 -2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.8108 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -2.0421 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 1.6438 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 0.9011 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.4092 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 2.4026 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 1.5911 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 -0.9499 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 0.2266 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 1.1162 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 0.6632 0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2872 -0.8439 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 -1.3067 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5563 -1.1887 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 -0.8376 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.7304 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 0.3098 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 0.1471 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 1.5890 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 2.6107 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.2230 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -2.8627 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 2.0485 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.5787 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -1.5701 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -1.9560 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -2.9501 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.8394 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -0.1441 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.7248 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 1.5978 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -2.0444 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -2.9521 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 1.5412 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 2.6414 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 1.9278 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 0.2401 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 0.8256 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -0.6539 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 0.4793 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 2.8615 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 3.0051 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 2.5381 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 2.3289 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 1.8210 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -1.9238 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -3.1615 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 1.0105 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 2.1883 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7940 1.2500 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4765 -1.4239 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7693 1.0763 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2434 -0.7379 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7242 -2.3680 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -1.1837 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4087 -0.5893 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4212 -1.0210 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8172 -2.2453 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 63 1 0 0 0 0 2 25 2 0 0 0 0 3 27 1 0 0 0 0 3 68 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > 56927970 > 0.8 > 3 31 19 6 7 15 17 5 12 29 11 21 26 22 9 13 16 20 8 33 18 25 27 2 28 4 32 23 14 24 1 30 10 > 14 1 -0.68 11 0.14 14 0.28 17 -0.28 18 0.14 2 -0.57 23 0.06 24 -0.14 25 0.49 27 0.28 3 -0.68 62 0.15 63 0.4 68 0.4 > 6.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 10 13 rings 6 11 17 19 23 24 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 18 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 5 > 0364A6E200000003 > 95.0006 > 55.916 > 10 15 18334012822073462312 10100884 174 18122902295207320179 106641 1 18412543227677772995 11456790 92 17988636368629202730 11578080 2 16915359212371495402 11646440 116 18202847655663043832 11724838 91 18409444799631823342 12166972 35 18186528726492274381 12236239 1 17846781793555656325 12516196 113 18342177756719109241 13073987 5 18271526377543867041 13140716 1 18265611164475247964 13533116 47 18339366266552644590 13692114 37 17894914057180805594 13782708 43 17823135631774370599 13811026 1 18260265244752050149 14251764 18 18341612637580187789 14461889 52 18334579061660836739 14849402 71 17988362676086532409 14856354 85 15841544198720235405 15064981 113 13407339829966852867 15183329 4 18342174479875204271 15728490 51 18271804670614540775 18608769 82 18413103992062520203 20028762 73 18272368655808561751 21130935 74 18202005378707247735 21267235 1 18340210696104707142 22149856 69 18199483099159295385 22224240 67 18335698360255309266 23522609 53 18124346915730356869 23569917 315 18335708208684904194 23576562 1 10087053230554055681 24771293 8 18343586248141587997 249057 3 8646767798589999729 25019877 29 18131914862568587423 29717793 49 11602823488562469002 3178227 256 18341621442848655305 335352 9 18411419519127437014 3383291 50 18187086170007335835 34797466 226 17203614795902648748 34934 24 18272082812553847646 350125 39 18342175570654621565 3663271 9 18130511847287595027 4073 2 18188494691172461491 4093350 32 16845297116152984462 4340502 62 18409450271683792102 5104073 3 18192432974440581113 59682541 35 18410854395034490168 > 599.78 21.67 2.23 1.26 26.87 0.3 -0.18 1.35 8.27 -0.51 0.01 0 -0.08 -0.19 > 1251.356 > 339.5 > 2 5 10 $$$$