1153710 -OEChem-04192414023D 69 73 0 1 0 0 0 0 0999 V2000 0.8593 0.9234 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -0.9367 -2.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -4.8743 0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -4.6282 2.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.5301 0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 0.1224 -1.9389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 1.0575 -1.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.8575 -0.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 0.9985 -2.9568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 0.7432 -2.3776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 2.9410 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 2.1726 3.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 4.3865 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 2.9072 3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 4.3154 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 1.2616 -1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8565 1.5428 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 2.4937 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -1.0664 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 0.0590 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 2.2647 -3.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -2.0033 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 1.3252 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -3.0092 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -1.8597 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -3.8455 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -3.7049 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -2.7203 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -5.3662 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 0.6649 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 0.3985 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 0.3291 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 0.2099 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4555 -0.1178 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 0.0709 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7715 -0.0483 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5254 -0.3950 2.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 2.7991 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 2.2328 4.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 1.1135 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 5.0534 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 4.7712 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 2.9283 4.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 2.4014 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 4.4755 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 5.0864 3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 2.9208 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 1.0253 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 3.3059 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 2.9263 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -1.5920 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -0.7674 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 1.9034 -3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 1.5378 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 3.2021 -4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 2.0260 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 1.8758 -3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -3.1442 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -1.0766 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -2.6125 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -5.3068 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -6.4163 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 0.4714 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0480 0.2586 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 0.0208 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 -0.1920 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1257 -0.9315 3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3146 -1.0223 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9710 0.5439 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 30 2 0 0 0 0 9 10 2 0 0 0 0 10 30 1 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 15 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 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 1153710 > 1.2 > 2 110 50 142 28 115 95 102 79 152 121 35 53 85 1 134 66 156 117 92 17 120 112 132 3 86 138 158 128 100 82 157 13 141 29 80 149 126 153 5 99 87 23 123 148 118 49 60 122 109 145 119 127 20 36 135 155 131 61 124 111 26 55 76 125 27 151 38 33 21 52 90 97 14 39 140 137 144 147 106 88 43 91 41 65 104 77 4 19 78 130 58 68 59 56 96 22 32 93 24 73 133 25 69 81 7 89 74 31 54 30 103 42 46 70 18 72 146 154 12 37 139 129 16 101 114 83 136 15 71 9 108 40 6 64 45 143 34 98 57 116 75 113 107 11 44 150 51 105 94 67 10 47 62 48 8 84 63 > 39 1 -0.57 10 -0.23 11 0.3 16 0.36 17 0.57 19 0.44 2 -0.57 20 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.36 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 0.14 4 -0.36 47 0.37 5 -0.73 58 0.15 59 0.15 6 -0.66 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.58 8 -0.71 9 -0.42 > 12.6 > 12 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 30 cation 5 11 12 13 14 15 rings 5 3 4 26 27 29 rings 5 7 8 9 10 30 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00119AAE00000002 > 92.394 > 61.053 > 10258939 38 16806449098733304822 10581848 197 18189314892808720418 11070050 100 18340490087616304940 11421498 54 17985284984205036238 1200032 147 17059504078581994665 12128747 34 18120645839120903109 12156800 1 17615692173458652504 12522641 24 18270135547886863963 12549972 3 18046325462911320269 12758862 65 17972570243951798922 14020679 6 18199736107425005712 15001296 14 16773529840741205121 15475509 35 18335150765348093355 17909252 39 17531827756946490079 20501277 246 18116143381506252427 21796203 349 18199459974934521682 23559900 14 17459467754852075239 244849 19 18117535380813048045 2835447 4 17027122091862366730 4616759 239 16458507355465726690 50150288 127 17118005944432697440 5223283 242 9438590985017638033 550186 83 17269793163506236513 6823239 73 17313106306958720725 7288768 16 17771334567977599809 86090 222 18187377510302418363 > 708.08 12.65 6.44 4.25 34.62 6.25 -0.6 -4.1 8.42 -12.45 6.77 -2.34 -3.08 2 > 1528.215 > 390.1 > 2 5 10 $$$$