70269325 -OEChem-05082416243D 63 63 0 1 0 0 0 0 0999 V2000 -0.3756 1.7699 2.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -2.7353 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4844 0.3911 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 -1.4036 -2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 3.4381 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -3.6464 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 3.3142 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -2.2574 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 2.1316 2.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9963 -3.6539 0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2528 4.6373 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -2.2661 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 4.5267 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 -0.8730 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 2.2818 3.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -5.0394 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 0.5767 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -1.7007 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -0.4782 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 5.8489 -2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -0.8705 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.4091 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -1.8684 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -0.8135 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.9880 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -0.2218 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 -0.5093 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 4.2321 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 3.7441 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -3.9584 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -4.3722 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 2.5274 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 3.0224 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -1.9254 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -1.5297 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 1.4188 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -3.4058 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 5.4265 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 4.9314 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -2.6202 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 -2.9701 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 3.7562 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 4.2169 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -0.5232 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -0.1624 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 2.5855 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 1.3363 4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 3.0243 4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -5.7854 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -5.0360 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -5.3512 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -0.4253 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 6.6329 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 5.7466 -3.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 6.1735 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8429 -1.1832 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 0.1350 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -1.5486 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 1.2611 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -2.8249 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -1.8168 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 0.6029 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 0.2439 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 27 1 0 0 0 0 3 63 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 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 20 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 M END > 70269325 > 1.4 > 3 127 133 140 11 144 8 1 79 36 90 19 95 93 46 73 50 58 102 114 82 135 28 16 101 131 143 34 67 18 99 15 38 62 111 113 29 88 145 59 78 76 104 33 39 134 41 96 121 105 100 64 14 40 17 137 21 71 128 70 81 24 48 83 103 85 56 20 124 45 92 142 37 109 94 86 122 74 9 42 138 77 84 35 110 120 123 141 26 54 69 53 61 116 91 25 44 115 43 66 148 139 4 65 89 112 125 47 87 30 51 80 136 5 126 49 98 57 118 10 97 55 6 132 119 31 75 72 27 147 13 129 68 106 60 7 117 63 130 107 22 12 23 146 52 108 32 2 > 21 1 -0.36 10 0.28 17 0.08 18 0.08 19 -0.15 2 -0.36 22 -0.15 23 -0.15 24 0.03 25 -0.18 26 -0.14 27 0.71 3 -0.65 4 -0.57 52 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.5 9 0.28 > 14 > 10 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 27 anion 4 5 7 11 13 hydrophobe 4 6 8 12 14 hydrophobe 6 17 18 19 22 23 24 rings > 27 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 0430398D00000003 > 62.2313 > 50.803 > 11045515 52 18051967031282080971 11049842 53 18124028198327033313 12788726 201 17698449819210343587 14739800 52 14563079287822030343 15775530 1 18189892205507741075 1813 80 17560224826778236315 20642791 239 18336275603628172875 21641784 216 18194409883198539759 22907989 373 17483113739400712154 3388396 114 18264226724912241582 4409770 3 16828102683061976803 5081480 168 18198883873980858957 54076057 255 17969779675736557693 59444896 2 17482599305672615745 > 532.17 9.29 7.98 3.19 7.49 8.38 -1.49 -6.77 11.78 -7.06 3.1 -1.22 3.84 0.01 > 1051.921 > 318.8 > 2 5 10 $$$$