16722836 -OEChem-03292406303D 73 76 0 0 0 0 0 0 0999 V2000 -0.9684 -1.7805 -0.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 3.1720 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -2.3060 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.3419 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 0.8091 1.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.5435 -1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -1.3400 1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 2.8828 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.7821 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 2.1672 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 0.6459 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.4565 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1242 -0.7692 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -1.4926 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 1.9508 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 2.0570 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -1.8670 -3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -1.5347 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -0.5910 -3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -2.8183 -4.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -2.3433 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 3.1004 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.6193 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -3.5171 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -2.0689 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 3.7561 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 2.3723 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -3.9668 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -3.2428 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 2.9557 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 3.6838 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 2.2999 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -0.1416 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 0.0147 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 1.8960 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 1.2010 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 -1.0057 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 0.7197 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4566 1.3825 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -0.6128 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -0.5448 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 -1.2590 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 -0.7631 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 -1.8358 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -2.3686 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7758 1.8922 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 2.8764 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 2.2013 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 1.1408 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -3.1176 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.7926 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -2.4299 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -1.1231 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.2869 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -0.7313 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.2714 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -2.3736 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -3.7587 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -3.0708 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 -0.7389 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -4.0997 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 4.3238 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 1.8781 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -4.8816 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -3.6053 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 4.1980 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 1.7640 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -1.7315 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 3.6316 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 1.4265 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 -1.1019 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -1.9793 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 -0.7357 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 50 1 0 0 0 0 7 25 1 0 0 0 0 7 33 1 0 0 0 0 7 68 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 8 69 1 0 0 0 0 9 33 2 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 27 32 2 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 16722836 > 1.2 > 1 77 139 5 60 54 46 112 86 141 10 92 78 29 134 3 85 140 81 126 115 107 96 24 44 38 74 57 144 91 42 87 84 94 21 6 49 31 155 39 103 102 124 99 135 56 111 146 66 72 106 98 50 16 70 100 47 138 75 63 4 32 48 154 113 34 95 53 116 43 51 25 79 130 133 64 52 33 137 15 88 45 90 123 28 69 120 119 145 23 105 152 40 62 122 67 18 59 147 73 97 121 149 143 58 131 109 2 14 80 20 82 128 83 36 68 142 13 114 65 153 71 93 118 127 27 19 151 7 136 35 30 104 125 12 22 41 110 108 76 101 132 129 148 55 37 11 117 150 8 17 61 9 89 26 > 44 1 1.45 10 -0.62 11 0.27 12 0.27 15 0.27 16 0.28 17 0.36 2 -0.36 21 -0.01 22 0.08 23 -0.15 24 -0.15 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.1 31 -0.15 32 -0.15 33 0.41 34 -0.14 35 0.72 36 0.16 37 0.14 4 -0.65 5 -0.81 50 0.42 6 -0.91 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.6 70 0.15 8 -0.6 9 -0.62 > 12 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 1 8 donor 4 17 18 19 20 hydrophobe 4 8 9 10 35 cation 5 5 11 12 13 14 rings 6 21 23 24 25 28 29 rings 6 22 26 27 30 31 32 rings 6 9 10 33 34 35 36 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00FF2B9400000001 > 116.2951 > 65.989 > 10006869 2 18338791200575531203 10010297 198 18198335165965573591 10190108 129 18261404299352449640 10816530 23 16700890690566491952 11578080 2 16951673693920286597 11765517 15 10043996912697518779 12156800 1 18049198632696278476 12677640 9 17903083561951145699 13165054 342 16816901391042777213 1361 2 18260837028710051120 14004919 189 17973687399685300994 14279260 333 18335413514600274538 14840074 17 18201432563408619597 15274700 242 18115006598848464664 15297060 5 16988847176927875279 15320467 1 18334018302293178115 15815584 197 18118714130376338065 15968369 153 18341891935330603632 19315092 285 16371836345154337579 19319366 153 18408320003847814136 20028762 73 18411143511200962928 21133410 62 18040983047464522167 469060 322 17386291987020564436 563151 248 18060137669380546564 581034 39 17346593054890869927 > 717.8 13.18 5.52 2.85 6.41 1.19 4.42 1.63 -7.31 -1.02 -0.21 1.76 -3.58 -2.67 > 1507.391 > 407.2 > 2 5 10 $$$$