70578834 -OEChem-04252423563D 57 58 0 0 0 0 0 0 0999 V2000 4.5007 -0.4949 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 -0.3871 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -2.2969 -1.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.0924 -3.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 1.5399 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 0.0684 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 0.7793 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 -0.2376 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -1.1975 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -1.5015 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -1.6917 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 1.1814 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -1.3506 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 0.0077 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7865 1.0709 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.9926 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 1.0285 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 0.2504 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 2.8405 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 1.3194 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 0.8336 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 3.3807 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 2.6201 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -2.6378 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -2.2839 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1870 0.4787 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 -0.5577 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 -3.4299 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 -0.2324 3.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -0.7358 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -2.0610 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 2.1764 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -2.3369 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 1.7300 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 1.7248 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 0.6850 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 1.9076 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 3.4515 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 0.7472 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.1102 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 4.3939 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 3.0417 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -3.6362 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -2.2642 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -2.7381 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -2.0840 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3089 -0.1563 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4058 -0.1256 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9321 1.2789 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -1.3321 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -3.7417 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -4.2994 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5518 -3.1751 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 0.2630 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -1.1614 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 0.4018 3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -2.0501 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 57 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 19 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 20 2 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 3 0 0 0 11 24 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 27 2 3 0 0 0 15 26 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 3 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70578834 > 1.2 > 1 69 13 29 80 57 61 72 63 24 22 36 19 54 28 71 25 8 77 40 47 76 62 32 59 58 27 41 66 39 2 51 11 64 16 70 43 21 46 67 7 50 35 37 75 73 56 44 74 49 65 78 60 68 52 10 17 31 34 55 45 79 23 12 9 18 5 38 26 53 48 42 14 15 30 33 3 20 6 4 > 39 1 -0.16 10 -0.06 11 0.14 12 -0.15 13 -0.15 14 -0.06 15 0.14 16 -0.18 17 -0.15 18 0.47 19 -0.15 2 -0.16 20 -0.15 21 -0.14 22 -0.15 23 -0.15 25 -0.29 27 -0.29 28 0.14 29 0.14 3 -0.53 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 5 0.03 50 0.15 57 0.45 6 0.09 7 0.08 8 0.08 9 0.08 > 9 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 26 hydrophobe 1 28 hydrophobe 1 29 hydrophobe 1 3 donor 1 4 acceptor 6 5 7 19 20 22 23 rings 6 6 8 9 12 13 17 rings > 29 > 0 > 0 > 0 > 3 > 0 > 1 > 5 > 0434F29200000001 > 87.3669 > 50.747 > 10 15 18059867207480658969 10319926 262 17603310332769215029 10674148 151 17775010142004764876 117089 54 17756142289732167810 12107183 9 18201716215474885062 12128747 34 18042681711541556317 12342043 65 17822569396413307998 12422481 6 17749403610656018595 12596602 18 18201159948807139611 12633257 1 18131349717501612295 12778500 126 18131068234351932096 13533116 47 18335137592118906824 13673619 4 17968657108423383590 13726171 33 16772399632623339208 14347329 18 15984555497768147088 14347424 109 18342172254581251008 14950920 106 18410022022193872171 15238133 3 16845567630489394698 15475509 35 18113898217844066402 15475509 84 18130216052874998144 1813 80 16443338759093145244 19246450 95 17841144459605450328 21421861 104 18272364270514323204 2748736 6 16916797262470866657 2838139 119 14117243802431727571 312425 54 18335984254980253275 3178227 256 18334292046941120562 3459 39 16702024115450917433 3633792 109 18191838263668171687 3663271 9 18272649108096953095 3680242 22 18202286913386024865 3918712 181 15985105206611929665 394071 54 18343585126917234086 5104073 3 18271245023163831415 5470011 282 9295285028883712145 6700243 42 15069459320291119006 6712543 237 17968954101554967179 86090 222 17313388907042939914 8863177 126 17894914018594229274 999808 66 17822577101226499450 > 573.33 18.85 3.24 2.46 20.5 0.47 0.3 1.35 13.88 -8.3 1.37 3.03 0.37 -0.26 > 1199.424 > 324.9 > 2 5 10 $$$$