20801234 -OEChem-04252412353D 66 70 0 0 0 0 0 0 0999 V2000 0.6044 7.5137 -1.3677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 5.1023 -0.9103 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 -1.1967 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 0.9877 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.3635 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 2.5398 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -0.7166 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -1.9166 1.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 -1.6469 0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 1.3239 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -1.5824 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -0.1038 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -2.4830 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.1887 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -2.1466 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -0.2103 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -1.7787 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -2.1907 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1323 -0.7593 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -2.2530 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -3.1638 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 -3.2146 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -0.5873 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9747 -2.0054 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 0.0657 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 0.0788 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -2.0259 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -3.9890 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 0.7560 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -2.8055 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -3.7725 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 1.5588 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.6682 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 3.8097 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 4.0423 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 5.2985 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 5.9780 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -1.7576 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 0.5399 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 0.1563 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -2.3496 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -3.5382 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 1.2316 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 0.0513 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -2.3823 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -2.7583 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -2.2103 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -3.7840 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 -0.7286 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -0.6793 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9938 -1.7515 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5190 -2.6234 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0307 -2.6332 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8162 0.1798 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3417 1.0818 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5745 -0.4242 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 1.1005 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3115 -0.3929 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9732 0.1810 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -1.2770 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -4.7460 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 -2.6542 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -4.3665 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.3517 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 3.3570 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 5.6786 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 34 1 0 0 0 0 2 37 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 47 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 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 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 M END > 20801234 > 1.2 > 1 106 58 131 23 28 152 67 70 32 92 116 25 91 45 114 14 120 29 150 41 126 144 49 103 20 56 128 133 93 139 135 61 99 129 84 74 63 154 53 51 65 52 47 138 50 141 19 46 78 16 81 54 113 108 31 12 43 80 112 94 118 55 143 123 104 17 98 151 102 101 121 35 57 13 109 119 147 85 69 24 79 83 137 125 72 130 37 140 71 111 39 100 90 149 97 21 146 5 136 7 66 40 145 107 9 38 36 115 142 8 64 18 148 15 122 153 96 86 110 88 4 87 68 30 124 73 42 33 89 134 127 11 2 132 82 117 76 48 10 34 59 77 105 95 26 6 27 60 44 75 22 62 3 > 40 1 -0.12 10 -0.41 11 0.3 14 0.3 15 0.3 16 0.78 17 0.71 18 -0.24 19 0.28 2 -0.08 20 -0.15 21 -0.15 23 0.44 27 -0.15 28 -0.15 29 0.11 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.04 35 -0.15 36 -0.15 37 0.16 4 -0.57 47 0.37 48 0.15 5 -0.57 6 -0.02 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.66 8 -0.73 9 0.05 > 10.2 > 11 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 4 19 24 25 26 hydrophobe 5 2 34 35 36 37 rings 5 6 10 29 32 33 rings 5 9 18 20 21 22 rings 6 20 22 27 28 30 31 rings 6 7 11 12 13 14 15 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D66D200000001 > 63.3975 > 55.914 > 10462674 296 18269278971471461928 10556698 54 17536831604980672165 10675989 125 18191865837216520545 11093857 51 18054233399709503456 11374522 363 17759804036650118493 11386260 185 18411410727081371445 11476731 47 18267021842346576149 12166972 35 17703789180771388711 1361 2 18341325673767537807 13944108 23 18261673778386159076 14289585 56 18128256671239952838 14747282 540 18042684077974338788 15082195 135 18268987773179014051 15198563 99 18123194506868035157 15444296 8 17983019955174895541 15484559 13 18190176974512889880 15979999 66 18411984637496049918 16067689 134 18048869694817740533 16067689 302 18120653798449760627 16988056 13 18409452513809805548 21583282 1 17845926446164975503 21857420 4 18335427863695360900 21860390 5 18410575123845500198 21987440 362 17612037379586696708 23559900 14 18411135870444029059 23576562 1 18269279122059341406 24771750 20 17904762529302397633 255183 451 18272374131120821351 3388396 114 18121534360754265076 376196 1 17756138243365410096 4066623 53 18336547106370739118 4173938 77 18412825789877685583 437795 70 18124322605412705464 46194498 28 18412822473567041527 513532 50 18412536601076505090 5223283 242 18338808810168908883 53794403 172 18263078980432023659 54728670 133 17758630605305277096 6086070 43 18187367631529835282 6608658 132 17976264539076196361 > 723.76 16.19 9.28 2 37.31 22.93 0.06 -15.71 10.09 -11.49 5.01 -0.52 -1.63 2.52 > 1547.918 > 406.8 > 2 5 10 $$$$