24855339 -OEChem-04252404343D 48 51 0 1 0 0 0 0 0999 V2000 6.4265 -0.7072 2.0289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 2.6124 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 1.8493 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.3946 -0.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -0.8711 -2.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -2.9480 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 -2.4021 1.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 -0.0002 -0.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2466 -0.7628 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -2.1977 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -1.3978 -2.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 0.5994 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -1.7213 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -0.7859 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 -0.2322 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.9820 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -1.1845 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 0.4898 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 0.3188 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 2.5332 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 -0.2752 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 1.3782 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 1.7015 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -3.2178 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 0.9952 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 2.9234 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 2.7151 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 0.8229 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -0.0593 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -1.5430 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -2.4888 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -3.1183 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.5702 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -2.0389 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -1.6575 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -1.3113 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 2.6435 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 0.7456 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 3.6098 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -0.5581 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 2.1449 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -4.1970 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 2.9256 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 2.2708 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 3.9433 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 2.1334 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 3.3673 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 3.3376 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 17 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 24855339 > 0.8 > 1 58 11 57 61 12 56 9 13 41 75 62 14 6 34 70 19 15 8 64 35 7 32 55 17 72 51 26 53 36 40 16 33 65 22 67 18 44 45 38 10 50 74 52 4 27 69 59 5 54 68 48 2 39 24 3 21 37 43 20 73 71 23 60 66 42 46 28 49 29 31 47 25 63 30 > 34 1 -0.18 10 0.37 11 0.27 12 -0.14 13 0.41 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.47 25 0.08 26 0.28 27 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.9 6 -0.62 7 -0.62 8 0.41 9 0.37 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 6 13 cation 3 6 7 24 cation 6 12 15 16 19 20 23 rings 6 14 17 18 21 22 25 rings 6 4 5 8 9 10 11 rings 6 6 7 13 14 17 24 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017B432B00000001 > 110.6263 > 50.927 > 10074138 170 18041570234272031403 10319926 262 18407763634016866498 10692045 39 18265612083366420682 10764073 3 18045769101743413102 10928967 22 13262672677683086840 11049842 53 17969527951613645974 11112241 14 17918274247191544201 11399510 152 18191865841521180842 11595378 159 17749115534108416996 11725454 13 18130496483662634286 11796584 16 8357724866408131040 12035758 1 18261973924539597873 12107183 9 18262790784100774306 12403259 118 18270955864606354394 12403259 415 18130804372851466558 12422481 6 18410294718131322360 12467345 10 18114453484069068026 12633257 1 18333450945545509788 12892183 10 18116707611966224898 13103583 49 13840548398219164245 13402501 40 18342457045230737041 13583140 156 18189597493214093278 13726171 33 18049475757004019700 13911987 19 17131275795580950824 13965767 371 17533497833568045853 14420673 8 18115017495238886994 14932701 244 14834409229244991012 14950920 106 17824244103162440304 15324884 4 17912401772751871839 16110190 28 18261954150083652068 16994733 274 16773807940237287401 20642791 13 18340496659812962775 20715895 44 18272091539342292120 20871999 31 10592050162777516854 21033648 29 18131636699169695558 21591340 35 17257927092359781140 21792934 111 17968665892117131609 21859007 373 17170097150191856173 23557571 272 18266484120429944599 23559900 14 18265637419235951750 24771293 8 18411710907052606041 2838139 119 17917701414175054592 3117164 225 18260817169329484610 350125 39 17465402819660755231 3633792 109 17532345683059246183 5104073 3 18262507204663974152 513202 73 15359082778107148730 633830 44 15122968316861739958 7064713 232 18336557066026021213 7918774 8 13984655911483530098 9862522 239 18058723744982928158 9981440 41 18202281407301495347 > 525.85 12.9 3.59 1.95 10.19 0.26 -0.87 7.88 8.65 -3.24 0.14 1.04 -0.6 1.1 > 1135.591 > 289.6 > 2 5 10 $$$$