71461234 -OEChem-04192422373D 75 77 0 1 0 0 0 0 0999 V2000 4.2121 -2.7029 0.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.6011 -2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -0.7293 -1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -1.7689 2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.9816 0.3584 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9636 3.3253 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 0.3242 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 0.2300 0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -3.0388 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 1.5075 0.5434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9448 1.4799 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 0.4579 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 1.0545 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3918 2.7890 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 1.4391 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 1.0734 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 2.3581 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 0.5242 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 2.9200 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 0.1494 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 0.0799 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -0.4573 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -0.5720 -0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5882 0.1841 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -1.8458 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 0.2022 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7491 1.5009 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -1.8350 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -2.5749 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 -0.5268 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0412 2.2374 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7204 1.2111 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 -1.9154 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 -4.2778 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 -3.1835 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 1.7118 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -0.4155 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 0.0854 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 1.2665 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 3.5870 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 2.6350 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 2.3516 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 1.3825 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 2.0805 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 0.7123 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 2.8057 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 2.1642 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -0.5115 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 0.8008 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 0.5447 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 3.1755 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 3.6583 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 3.0698 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 4.1745 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 0.8960 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -0.8378 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4415 -0.4740 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 0.4140 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 1.2829 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 2.1707 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8844 -3.6574 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 -0.0136 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9217 1.6309 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0695 2.4698 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1188 3.1811 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4633 0.4552 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9389 2.1198 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 0.8642 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0433 -2.4829 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -5.0113 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 -4.1312 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5097 -4.6525 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9311 -3.9746 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 -2.2652 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 -3.4557 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 55 1 0 0 0 0 9 28 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 21 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 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > 71461234 > 1.2 > 1 103 81 80 44 130 82 33 78 38 111 59 135 95 99 145 30 22 141 49 42 109 116 119 117 73 98 121 146 23 8 70 50 134 107 12 20 26 48 14 124 128 93 133 68 143 19 43 126 57 122 60 15 21 137 85 37 144 39 34 35 46 104 56 132 45 28 101 17 72 69 138 87 77 118 79 58 5 92 102 131 52 112 115 129 125 110 62 55 65 139 25 47 94 18 100 105 88 86 84 7 147 90 61 51 140 11 127 71 97 123 3 41 74 31 66 6 113 24 136 27 13 54 67 64 114 40 32 9 4 16 91 148 76 108 53 83 106 75 120 142 89 36 96 2 29 10 63 > 34 1 -0.18 10 0.27 11 0.27 13 0.06 14 0.27 15 0.3 16 0.33 17 0.27 2 -0.57 20 0.57 21 0.57 22 0.12 23 0.36 25 0.18 26 -0.15 28 0.57 29 -0.15 3 -0.57 30 -0.15 33 -0.15 34 0.3 35 0.3 4 -0.57 5 -0.81 54 0.36 55 0.37 59 0.15 6 -0.9 61 0.15 62 0.15 69 0.15 7 -0.48 8 -0.73 9 -0.66 > 11.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 11 18 19 hydrophobe 3 27 31 32 hydrophobe 6 22 25 26 29 30 33 rings 6 5 7 11 15 16 20 rings 6 6 10 12 13 14 17 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0442697200000001 > 109.9262 > 60.895 > 10 15 10807926072499240028 10391435 84 18409441497060338336 117089 54 18263654020376479627 11963148 33 18408880750832276474 12643181 29 18408322168754125735 13560911 23 16917072135850241579 13782708 43 18273215309308839154 13811026 1 18411412938298659401 14251764 30 18410013281603244827 14294032 229 17315349220491463669 14420673 8 18409450297954697235 15131766 46 16340573037784569888 15230672 131 18187077309458207171 15328829 1 16805611326497238869 15347591 1 18264492956965777829 15352257 5 18410295834580310627 15361156 5 18187651323099260829 15510800 12 17969509397428715611 15911013 46 18341895151717496800 18603816 31 17774989195042522421 18608769 82 18408603652057026730 21033650 10 16950842492720315909 23522609 53 18053980383286920312 23559900 14 18409445912571983793 23576562 1 17531523296038516037 2838139 119 8430306914470443266 3004659 81 17894348882396776992 4073 2 18409448132964106697 4098825 35 17676209052458567468 4107672 100 17749104449120073181 439807 62 18337954489828408922 504579 68 16877936174901130927 5104073 3 16127805421616603322 5718773 13 18411419527290486486 58083652 198 16773792627908724313 6691757 9 15339116870695729927 6697151 62 17917129663913362977 7970288 3 18337111266840949019 8863177 126 18341895229322274578 9962374 69 17417798578265899324 > 679.64 24.8 4.03 1.52 2.23 2.54 0.3 13.68 -3.92 4.65 0.8 0.24 -0.16 2.72 > 1394.265 > 391.7 > 2 5 10 $$$$