35805 -OEChem-04192406003D 69 73 0 1 0 0 0 0 0999 V2000 3.9868 -0.9830 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 1.2757 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -5.4696 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7305 -0.4149 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.9336 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0855 0.3860 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 0.0765 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2452 -1.4023 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.4313 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.3997 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 0.4357 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 1.1339 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -1.8291 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -2.3748 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 2.8804 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 3.3343 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -3.1932 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.9352 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 0.1546 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0401 -0.5335 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 0.1378 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 -1.0789 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 -0.6347 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -3.7348 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -4.1444 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 0.4114 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 1.2307 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 0.4500 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.9881 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 4.2495 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 4.7034 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 0.4720 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 5.1609 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -6.3879 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 0.7838 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 0.2771 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -0.1225 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 1.4644 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -0.0259 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 1.1323 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 0.6221 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 2.1629 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -2.0818 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 2.2248 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 2.9971 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -3.5144 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.1196 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.2692 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 0.4418 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 -1.2080 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 -0.0204 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2346 1.2103 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9605 -2.1737 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9413 -0.6995 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9010 -0.0151 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -1.5138 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -4.4168 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -0.0096 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 1.4291 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 1.6472 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 0.2690 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 4.6070 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 5.4131 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 -0.5542 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 0.9365 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 6.2270 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -7.3961 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -6.3219 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -6.2691 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 14 24 2 0 0 0 0 14 43 1 0 0 0 0 15 30 1 0 0 0 0 15 44 1 0 0 0 0 16 31 2 0 0 0 0 16 45 1 0 0 0 0 17 25 2 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 19 28 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 35805 > 1 > 1 15 6 14 16 22 8 20 21 18 23 13 5 12 17 10 11 4 24 7 9 19 3 2 > 42 1 -0.36 10 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.27 21 0.27 24 -0.15 25 0.08 26 0.27 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 0.28 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 57 0.15 6 0.28 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 7 0.29 8 -0.14 9 -0.14 > 8.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 6 11 12 hydrophobe 5 4 20 21 22 23 rings 6 1 5 6 7 8 13 rings 6 10 18 19 27 28 29 rings 6 8 13 14 17 24 25 rings 6 9 15 16 30 31 33 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00008BDD00000001 > 123.5522 > 50.775 > 10162869 55 18270103743459046005 10165383 225 18116438231591904196 11505856 67 16605773240912275437 11763715 3 17978816526548490717 11828532 37 16805611408101156561 12342043 65 18041560231334928919 12522641 24 18341617057634922121 12623949 98 18337114449749287015 131258 43 18054812610625301222 13140716 1 18195512904347580156 13533116 47 18409453592178873561 13692114 37 18265046027977499147 13782708 43 17968940778302351507 13911987 19 18263104183959597852 13955234 65 18412263952056886825 14004853 49 18124042496599890579 14400156 188 18410013208905993970 15183329 4 11819264573927484313 15198563 99 16391851184996427404 15264996 154 18339093604743356500 16096371 109 18340763840779881433 17492 89 18196089945988082999 19319366 153 18201150074519141701 1979834 28 18411127039848544800 21033648 29 17985524875482733816 21049683 271 18334863775638740668 21130935 74 18408895053821705179 22033318 11 17771370603465416489 22899556 105 17980781350583061726 22899556 56 16975879807652997984 23523787 8 17683849657734343606 23845131 108 18051409870543738960 255183 451 18128266583955835158 283562 15 16605178405838858172 3178227 256 18410291445577109392 4144715 1 18119806911844063365 4340502 62 18202280325243439167 50009960 94 17680406880706918731 5104073 3 18128820742690988817 57527358 35 15264492003586772208 57527585 103 16903839255764803180 5951187 136 15697434584652541816 6441014 3 17617094703625494491 86090 222 17676777474638550699 9831232 110 18335984182329910151 9962374 69 18410564111750203135 > 677.12 17.23 7.2 1.55 64.38 6.56 0.13 2.67 7.24 -15.28 -0.88 0.15 -0.64 0.81 > 1467.865 > 371 > 2 5 10 $$$$