11213558 -OEChem-04202400223D 57 60 0 0 0 0 0 0 0999 V2000 5.9134 -0.8481 -0.1812 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -4.2111 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -1.3279 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 3.7666 1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.2772 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 2.4158 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.4326 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -1.5528 0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.6752 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 2.8370 0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 0.5909 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 2.3448 0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -3.5304 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -1.9979 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -3.8985 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 -4.0816 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -3.5590 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -2.1945 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -4.3035 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 -2.3065 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -3.6719 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -0.3496 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 2.7321 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 2.0496 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 3.3055 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 3.2001 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 1.9444 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 2.5197 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 1.8769 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 1.4008 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 3.6330 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 2.9548 2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 2.0409 -3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -3.5332 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 -4.9860 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -3.4687 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 -3.6903 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 -5.1761 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -3.8182 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -0.4241 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -5.3731 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -4.2463 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -2.3169 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.6073 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.8385 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 3.7336 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 1.7714 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 4.4481 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 3.4592 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 3.9142 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 2.6683 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 2.0609 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 3.5385 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 2.8309 -3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 2.4764 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 1.3712 -4.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 27 1 0 0 0 0 5 34 1 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 22 2 0 0 0 0 11 29 1 0 0 0 0 12 29 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 30 31 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 11213558 > 1 > 1 74 54 115 29 78 80 25 84 81 122 87 105 90 116 93 103 100 70 79 143 114 94 107 138 49 30 108 59 33 149 83 53 6 66 64 137 135 129 128 125 130 140 50 36 89 147 96 48 157 102 24 75 120 127 101 152 76 38 85 88 136 132 72 14 35 111 32 60 118 126 19 52 121 82 97 99 62 46 7 41 124 69 123 133 73 146 95 43 39 98 37 106 45 67 5 23 117 110 92 15 119 71 2 158 145 40 16 20 142 156 51 57 9 22 55 58 77 61 154 104 134 31 26 28 141 34 86 131 68 148 8 13 144 56 151 47 17 12 27 18 4 113 42 109 63 155 112 10 150 65 44 139 153 11 21 91 3 > 40 1 -0.19 10 -0.6 11 -0.62 12 -0.62 13 0.34 14 0.57 17 0.08 18 0.43 19 -0.15 2 -0.36 20 0.41 21 -0.15 22 0.41 23 0.1 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.08 29 0.72 3 -0.57 30 0.19 31 0.16 32 0.28 33 0.28 34 0.28 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.4 48 0.15 5 -0.36 6 -0.36 7 -0.55 8 -0.62 9 -0.6 > 7.6 > 15 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 13 15 16 hydrophobe 3 8 9 20 cation 4 10 11 12 29 cation 6 11 12 22 29 30 31 rings 6 2 7 13 14 17 18 rings 6 23 24 25 26 27 28 rings 6 8 17 18 19 20 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 50 > 00AB1AF600000001 > 152.0254 > 76.169 > 10190206 1 17612904864544355292 10721379 63 16824676750500850965 1100329 8 18049719616735779154 12156800 1 18050325619166491724 12677640 9 17983021347736556323 13140716 1 18194131926053453435 1361 2 17978793402650563657 138480 1 16825871760678213064 14955137 171 17758973892459975898 150020 26 17107630986941138811 15320467 1 18339644434235452955 15483637 11 18410291432148518195 15927050 60 18340761538798515805 16993438 75 18335423477821224770 19319366 153 17625819366433913593 19930381 70 17401489247666424361 20764821 26 18050569543075743410 21133410 38 17986406486450613497 23559900 14 16106699467398780809 392239 28 17835527016461103393 469060 322 16950284009315896511 50150288 127 17560804269484754017 653340 110 18342737468478316512 86090 222 16889529185033511433 > 633.2 8.41 7.85 1.73 9.5 3.03 0.79 0.29 -0.9 -7.72 -1.14 -2.09 -2.09 0.77 > 1376.087 > 346.2 > 2 5 10 $$$$