11957460 -OEChem-05082419033D 96 97 0 1 0 0 0 0 0999 V2000 -10.7928 3.2641 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0740 -3.0818 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9348 2.7462 -0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1735 -2.3923 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7106 -0.4985 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7168 0.7535 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9186 0.4016 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9869 -0.0606 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5089 -0.2165 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5383 0.3741 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4180 0.9101 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5291 -0.7647 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4416 2.0252 0.8333 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6310 -1.8020 0.8063 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2225 -1.9542 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2958 -0.2421 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 2.2409 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3223 0.4845 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4627 1.8190 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6349 -1.5094 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4546 -1.2189 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 1.2974 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3032 1.1890 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4369 -1.1353 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1484 -0.9085 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 0.8952 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0323 -1.8544 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 1.7615 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3620 -3.3268 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 3.2548 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7352 -1.4791 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 1.3100 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 -2.3131 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 2.0785 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -1.8382 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 1.4980 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -2.6250 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 2.1854 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -1.9600 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 1.5381 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -4.1266 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 3.6944 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -0.5242 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 0.1108 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4086 0.0838 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6771 0.3742 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7418 0.0309 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4520 0.2811 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9727 2.0840 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1645 -1.8332 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1668 -2.0841 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5202 -2.6788 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4032 -2.2261 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1403 -0.3941 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9316 0.7815 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4967 -0.9226 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0543 2.4453 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3689 2.9175 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2814 2.5131 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1538 0.7052 -2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0334 -0.5612 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4760 1.1088 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7682 -2.2556 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 2.3530 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5339 1.8256 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8486 0.2862 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7046 1.7236 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9181 -0.2725 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7155 -1.8200 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8753 -1.6500 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4521 3.9688 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7825 -3.7382 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8359 0.1311 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 -0.1625 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -4.0102 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0212 -3.5308 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 -3.6293 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7794 3.5490 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 3.5363 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 3.8907 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5274 -0.4084 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 0.2286 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 -3.3860 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 3.1577 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -0.7572 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 0.4120 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -2.5536 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 2.1391 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -4.4870 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -4.6109 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -4.4587 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 4.0608 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 4.1016 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 4.1134 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 0.1315 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.5303 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 71 1 0 0 0 0 2 14 1 0 0 0 0 2 72 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 20 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 21 25 2 0 0 0 0 21 63 1 0 0 0 0 22 26 2 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 86 1 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 38 40 2 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 40 44 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 44 2 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 M END > 11957460 > 1.2 > 1 34 36 48 74 155 67 109 81 98 89 152 75 6 3 41 28 165 92 175 78 87 150 37 40 110 149 39 35 116 160 140 186 65 113 30 106 47 133 45 159 108 56 135 10 60 100 51 119 102 114 179 96 52 86 7 70 182 97 5 154 73 178 167 143 137 169 132 171 4 95 15 9 129 139 90 184 136 61 64 157 42 32 123 49 55 62 8 141 112 158 121 147 2 124 99 19 142 66 24 111 68 33 174 105 57 17 148 117 153 77 126 44 46 27 161 88 50 120 145 94 53 125 54 180 85 131 138 22 101 122 168 84 166 170 71 38 83 63 115 69 72 172 134 107 103 183 16 13 93 82 76 164 185 162 18 130 163 58 156 104 79 177 173 80 12 91 11 127 128 176 29 144 181 25 118 43 59 14 146 31 23 20 21 26 151 > 56 1 -0.68 10 -0.14 11 -0.28 12 -0.28 13 0.48 14 0.48 19 0.45 2 -0.68 20 0.45 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 -0.15 4 -0.57 40 -0.15 41 0.14 42 0.14 43 -0.15 44 -0.15 5 0.14 6 0.14 63 0.15 64 0.15 7 0.06 71 0.4 72 0.4 73 0.15 74 0.15 8 0.06 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 > 11.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 42 hydrophobe 3 5 15 16 hydrophobe 3 6 17 18 hydrophobe 6 5 7 9 11 13 19 rings 6 6 8 10 12 14 20 rings > 44 > 0 > 2 > 9 > 0 > 0 > 1 > 78 > 00B674D400000001 > 114.7946 > 71.065 > 10209105 3 18410009936799628210 11421887 21 18202005396915849969 11828042 53 18059020459380403377 12013929 2 18272373096339742352 12559415 193 18410012139099609871 12559415 86 17894628132411461469 14344974 52 9007061258111665064 15424357 1 18409167709811297816 57303763 176 18343304739269135609 > 882.02 80.75 4.15 1.19 8.71 0.44 0.26 -5.97 12.95 -1.64 -0.35 0 -0.06 -2.31 > 1808.381 > 507.6 > 2 5 10 $$$$