69555624 -OEChem-04162401573D 60 63 0 0 0 0 0 0 0999 V2000 -8.7751 -1.6444 -1.9961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 2.0268 0.0047 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 1.4863 0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 2.8012 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 -0.7777 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -1.4936 2.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 0.3799 0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 -1.2928 1.7501 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 -1.2980 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -0.0535 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.0414 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 0.5295 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.2454 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 1.0390 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -2.0473 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 -2.2556 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1795 -0.1334 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 1.0835 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.7434 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -0.0010 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -0.4488 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.3172 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 0.2259 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 -0.2503 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.0970 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -1.8588 2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.0989 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.7501 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -1.4257 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 0.2720 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 -1.9038 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2963 -1.0549 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 0.9050 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.6029 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -0.6396 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 0.6199 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -0.4154 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -0.6115 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 1.0848 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 2.0036 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 1.2467 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 -1.3902 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 -2.8034 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9587 -2.5776 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -1.7479 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -2.9665 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5384 -2.8520 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9192 0.5928 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.4103 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 -0.5365 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -0.5047 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 1.8442 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.3943 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 4.8319 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 4.1615 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 4.3256 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -2.7012 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -2.1031 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0486 0.9449 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 -2.9392 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 6 26 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 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 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 69555624 > 1.2 > 1 101 35 23 76 22 61 88 29 43 65 82 70 68 90 41 103 99 92 98 95 51 100 58 64 11 102 57 54 79 53 72 73 20 105 106 49 9 91 104 81 52 84 96 16 45 75 66 31 15 83 59 78 71 74 37 67 108 42 10 24 48 89 55 46 93 14 86 18 34 62 63 5 17 2 94 28 27 33 50 47 69 36 32 39 56 60 6 85 26 25 97 7 38 107 21 13 8 12 19 44 77 30 87 4 40 3 80 > 33 1 -0.18 10 0.27 11 0.27 12 0.28 18 0.08 19 0.08 2 -0.19 20 -0.15 21 0.31 22 -0.15 24 0.41 25 0.28 26 0.47 27 0.1 28 0.19 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.18 4 -0.36 5 -0.81 51 0.15 52 0.15 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 -0.6 8 -0.62 9 0.27 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 3 6 8 26 cation 3 7 8 24 cation 4 9 15 16 17 hydrophobe 6 18 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings 6 5 10 11 12 13 14 rings 6 6 8 21 23 24 26 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042555A800000001 > 125.8323 > 55.997 > 10 15 12319448888596497986 10369192 42 11891336460503191889 10483366 6 18113617863336550186 10670039 82 17458340810878173101 10693767 8 18410564076667934339 10835480 77 18115597079542531996 11135609 99 16702016530105864038 11386260 185 18114742741311105380 11607047 74 17697863019757480937 11991303 11 16371008550770637787 12124843 1 18115296900104034797 12202916 173 18409730652024727506 12539765 74 11891334219079266528 12645989 146 18412261770567149525 13383665 225 16371836354672751911 13383668 90 18412265013214399439 13540713 4 17607533723839258489 13540713 5 17534327951698786952 13668630 136 17989203750329749375 13782708 43 17704355472050402784 14068700 675 18131635586103993721 14251757 52 13334730228280568302 14849402 71 8934705713007296231 14931854 50 18040987437263970597 15052358 14 17967255307906025530 15131766 46 13696165054277050190 15183329 4 17603302652475859972 15188451 53 16773800298746668258 15198563 99 17822010844364786052 15347590 135 12031794655899873142 15419008 91 17845631695260548936 15475509 8 18334858298869908505 15510800 12 17418108632303547438 15706992 2 12396583984023217575 16126227 98 9222936072489977756 16993089 31 16557642833230165596 16994733 274 13551193316050605196 18393751 57 11095880467185234948 18603816 31 17059763508198197407 18681886 176 18269821156032999753 19301676 85 18261115128106763346 19841028 212 17416977132012792342 19958102 18 17531251617734390010 20105231 36 18335986463459223835 2026 5 17632295666521829319 21279426 13 17895197752385913169 21307412 95 18334586753984342698 21424621 283 10809343334592642020 21792934 111 13326855517908640955 21814621 53 17418082205380175081 21987483 16 13828977262450045367 22149856 69 11527684015119393395 22224240 67 9871749096205574889 22440779 20 14855023989797149664 23559900 14 18041569143445360904 23569943 247 18269837506167166763 23576562 1 16806173305887797343 249057 3 17022908969034798972 2747138 104 12967136050637452117 3004659 81 17676210182694283752 3178227 256 12391510909944023706 335352 9 17894906351739716393 3711267 37 14562536149961817710 392239 28 11600004345101906115 4058900 60 16443616897218013121 437815 12 18409168822377087156 44880568 143 18343582923536597568 50009960 94 14475811183396295133 508180 173 18408037421218850585 5104073 3 11959193877405645462 5718773 13 17846502491996226886 59682541 35 13326848950835021062 9689198 14 12829209962127811382 9953998 17 9511461130864329471 > 621.48 25.22 2.68 2.01 0.55 1.8 -0.71 -17.89 16.68 -0.49 0.92 0.2 -1.13 0.03 > 1331.018 > 347.7 > 2 5 10 $$$$