46903258 -OEChem-03282405383D 83 87 0 1 0 0 0 0 0999 V2000 -0.3831 -0.0569 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -1.8608 1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -4.6677 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -1.7122 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -2.3300 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.1344 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -0.1952 -1.8073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -1.7129 -0.3605 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7074 -0.2850 0.2365 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8099 -1.9209 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 -0.1068 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -3.6462 0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6735 -2.0051 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -0.2886 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -1.5332 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 0.9926 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.3248 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 1.8802 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 1.3019 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 1.1067 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 1.4503 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -4.5255 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -3.4953 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.7494 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 1.2951 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 -0.5091 -0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5270 -1.3233 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 3.2693 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 1.4479 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 1.6504 -3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 1.7148 3.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0946 3.8282 -2.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 1.7214 3.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 3.0289 -3.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 1.8507 4.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 0.3445 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -1.8419 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 1.1694 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7624 0.3032 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2065 1.9530 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 1.0869 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5271 1.9117 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -2.4424 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 0.4254 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -2.7117 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.9996 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -0.9768 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 0.7478 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -4.1266 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -2.3085 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -2.8674 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -1.1695 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.8516 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.8045 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -4.1390 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -5.5247 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -3.2682 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -2.7202 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -4.4388 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 2.0467 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 1.7606 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.9692 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -0.0107 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 -1.1612 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 -2.2438 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -1.3880 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 3.9061 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 1.3410 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 1.0366 -4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 1.8219 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 4.8980 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 1.8287 4.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 3.4829 -4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 2.0592 5.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -5.2488 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -2.3975 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -2.4796 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 -1.6825 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9237 1.2096 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -0.3356 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7689 2.5951 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 1.0524 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3396 2.5211 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 46903258 > 1 > 1 38 29 8 43 47 34 28 42 46 13 32 50 15 51 16 48 17 49 45 25 41 24 4 55 31 7 44 20 52 9 23 40 18 5 14 53 39 26 2 22 27 54 36 30 11 10 35 19 21 12 6 37 3 33 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBAFDA00000001 > 137.3267 > 55.912 > 10290309 65 18410295770409333574 10930396 42 17603877719218229041 11007060 377 18261110772845601866 11443803 9 17458892748872908285 11578080 2 16673357472698976949 12728209 76 17894639145319485862 13782708 43 13326555368630502316 13947947 63 16082193114026301604 15021287 119 17023186076282957990 15361156 5 17060625494848948536 15513586 35 18050014590615457508 16114785 44 17676205766898236955 19309040 13 17130164008873261017 19319366 153 17557161505868032115 21033648 144 18412547600550709052 21033648 29 17895761686219109020 21772528 278 18057065565109689226 21814621 53 17168427039849047296 21927370 108 17899142886623573435 3552219 110 18050868885512012075 3610482 184 17275114881747798376 397830 11 13479702040190980676 4073 2 18059587892951593954 4169191 19 18270963561800568440 44249763 50 18259977181079684780 44802255 64 18187642492346021407 469060 322 17750255702371825155 474113 269 9510590330625676301 5080951 261 18335140937692930178 7288768 16 18127430985457640643 > 825.92 18.04 4.61 3.72 54.43 4.13 -1.54 -12.18 2.35 -6.73 1.46 -7.6 -3.34 1.31 > 1782.123 > 452.8 > 2 5 10 $$$$