56984336 -OEChem-05082400463D 87 87 0 1 0 0 0 0 0999 V2000 2.2095 -3.7415 2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -1.7072 2.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.2286 1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 -1.5952 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -2.5060 -4.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1609 0.9569 0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.7552 1.1971 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8189 -3.2144 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3152 -2.4642 0.4647 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5390 -2.2305 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -1.6062 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -3.5105 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 -3.7137 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -0.6220 0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5425 -2.6258 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -0.4832 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 0.6547 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -3.7797 -2.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -1.8835 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.2281 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 4.7295 -0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4436 -0.6907 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6299 0.6470 0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1564 4.5070 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 2.4867 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 0.6899 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 3.2104 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 3.7080 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 3.1997 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -2.0625 -2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 1.6521 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 6.1339 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -0.5665 2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 2.2115 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 -1.5314 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 3.7014 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 -0.9919 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 0.4693 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 2.8674 2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -1.8390 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -4.1764 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -1.8421 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -2.0930 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.2439 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -3.8419 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -4.3113 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -2.6224 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -4.3201 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 -3.4422 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -4.3350 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -1.1142 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -3.6608 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 0.0049 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 0.1190 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -1.4633 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 1.1676 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.4672 -3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -4.2025 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -4.6029 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -1.0583 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 4.6683 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -1.1926 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 0.4665 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 5.3246 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 4.5886 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 2.8677 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 1.4148 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 0.4616 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -0.2319 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 2.8752 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 3.3630 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 1.9379 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 6.2721 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 6.3346 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 6.8945 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 0.0194 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.0905 3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -1.5551 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -2.6117 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 1.9027 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 3.7378 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 4.7441 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7086 -1.6137 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 1.8207 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 3.2533 3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 2.8947 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 -1.6803 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 30 1 0 0 0 0 4 87 1 0 0 0 0 5 30 2 0 0 0 0 6 38 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 3 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 2 3 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 30 1 0 0 0 0 19 60 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 2 3 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 2 3 0 0 0 28 71 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 31 34 2 3 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 M END > 56984336 > 1.4 > 6 26 128 12 58 122 134 124 49 155 105 171 47 92 21 87 60 82 3 177 18 89 15 78 117 163 43 64 96 137 13 136 93 174 46 75 179 8 90 99 118 77 98 127 114 169 148 166 135 71 184 14 80 69 100 54 53 62 67 120 51 73 85 31 9 167 170 126 110 125 76 183 130 22 141 112 164 91 101 131 57 150 106 176 83 107 56 35 153 113 158 19 143 157 180 36 132 50 65 74 104 144 162 103 173 25 59 94 27 149 81 7 102 52 168 129 42 23 10 2 40 33 151 165 68 97 29 156 95 5 84 115 79 44 139 48 154 72 116 55 111 133 178 66 142 121 70 24 39 160 20 37 28 147 45 123 108 109 145 32 175 181 172 88 16 17 30 61 41 159 86 4 1 146 63 140 119 152 38 138 161 11 182 34 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 > 15.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings > 39 > 7 > 0 > 0 > 5 > 0 > 1 > 7 > 0365831000000006 > 78.4388 > 81.299 > 10815517 723 18412255113736767886 1361 2 18261966240084099560 14840074 17 18130218269009050603 15160629 57 18411146814548336585 15961568 22 18337678503203127210 15975801 100 18268717104693188348 20764821 26 17759523661532682104 21133410 62 17968651739223601254 21792965 11 17095805421329864739 469060 322 18266995350229055003 50150288 127 17265012796201810913 5047190 2 18270676597200779151 50677037 204 18269816749264470626 > 767.39 12.29 7.7 3.17 7.03 7.33 1.87 -2.79 -4.83 -4.96 2.39 1.15 -2.29 -4.5 > 1526.627 > 453.2 > 2 5 10 $$$$