5288007 -OEChem-04252407203D 83 86 0 1 0 0 0 0 0999 V2000 -4.5401 3.7709 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -2.2445 4.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -4.2587 3.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -5.3831 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -4.1987 -4.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 4.6854 -0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 1.5468 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -1.1868 -0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.1006 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 3.4938 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 1.3679 -0.9639 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4268 2.7228 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2282 0.6654 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4293 1.5749 -2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 2.7952 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4513 2.7835 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -0.6146 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -1.2374 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6618 2.3117 -2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.9365 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -2.3204 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -1.8428 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -3.0896 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -1.8998 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -1.0086 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -1.0208 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -2.2322 2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.0528 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 0.7952 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -2.2248 2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -2.0770 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 0.4821 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -3.2621 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 1.9156 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 2.5728 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 -3.0392 3.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 2.2265 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 3.0302 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -4.3028 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 3.1776 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 3.8481 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 1.2133 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8878 2.2473 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 0.7936 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 3.5885 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3828 0.6022 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 2.1294 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 1.3096 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4686 2.7108 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3682 3.7278 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3052 1.9725 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 -1.2422 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6773 2.3237 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6923 3.3532 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5779 1.8164 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -0.7346 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -3.7985 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -3.7167 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -2.7453 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 -3.3085 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 -1.7288 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -1.9027 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.3765 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -1.6042 3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 -1.5637 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -2.4108 -3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -1.6436 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 0.4331 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -0.2047 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 1.4593 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -3.7419 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -2.9278 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 2.3713 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 4.2150 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 2.9689 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 1.1378 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 0.2232 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 1.4723 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -2.7674 5.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 2.4534 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 1.1978 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9111 2.3811 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -6.0552 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 36 1 0 0 0 0 2 79 1 0 0 0 0 3 36 2 0 0 0 0 4 39 1 0 0 0 0 4 83 1 0 0 0 0 5 39 2 0 0 0 0 6 41 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 56 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 63 1 0 0 0 0 10 35 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 14 47 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 18 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 34 2 0 0 0 0 30 36 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 39 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 40 43 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 5288007 > 1.2 > 1 72 88 99 34 40 45 97 89 52 83 60 66 23 91 25 94 96 56 69 71 62 73 84 44 64 51 59 43 55 38 29 86 81 76 78 50 10 79 92 35 82 5 74 87 36 67 98 54 65 20 48 7 12 75 85 19 93 68 47 90 57 22 61 9 21 58 2 30 6 18 46 53 77 95 80 70 33 26 31 49 41 28 11 39 14 24 27 37 17 63 3 16 4 13 32 8 15 42 > 47 1 -0.57 10 -0.66 11 0.14 12 0.06 13 -0.03 15 0.57 17 -0.11 18 -0.2 2 -0.65 20 -0.18 21 -0.18 22 -0.2 23 0.18 24 -0.11 25 0.1 26 -0.14 27 0.18 28 -0.14 29 0.1 3 -0.57 30 0.06 31 0.14 32 0.14 33 0.06 34 -0.14 35 0.42 36 0.66 37 -0.12 38 -0.12 39 0.66 4 -0.65 40 0.14 41 0.77 42 0.14 48 0.37 5 -0.57 52 0.15 56 0.27 59 0.15 6 -0.57 63 0.4 7 -0.54 73 0.15 79 0.5 8 0.03 83 0.5 9 -0.6 > 11.6 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 2 3 36 anion 3 4 5 39 anion 5 10 35 37 38 41 rings 5 7 11 12 13 15 rings 5 8 18 20 21 22 rings 5 9 25 26 28 29 rings > 43 > 2 > 0 > 3 > 0 > 0 > 1 > 84 > 0050B04700000001 > 99.6485 > 106.737 > 10258939 38 18124599936274613487 10290309 65 18200326531340370383 10305334 12 17896584249544165218 10985338 1 17703795799263219870 12660671 118 18120352303511462891 13540713 4 18337971042611937871 13636023 20 17203600519009077861 14705955 166 17753896317908248865 15082195 135 17917153792790951852 19053607 189 18272081712631770273 21033648 144 17917159415293922479 21033648 29 18334585663489319671 244849 19 18264793045761231995 3388396 114 17632576050597938793 376196 1 18267294507527704630 4144715 1 17607247855448802024 508180 173 17907598929461274539 6697151 62 18127415536017665614 9896288 288 17604990497942116379 > 829.78 18.9 7.04 3.85 11.53 2.68 2.34 -27.8 -5.07 -7.33 -0.91 -1.07 6.44 6.48 > 1779.671 > 464 > 2 5 10 $$$$