18770841 -OEChem-03282413073D 48 51 0 0 0 0 0 0 0999 V2000 -6.5322 -2.1484 0.8692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 2.6407 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 0.9261 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -0.3602 0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 1.0986 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -2.4927 -0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -2.7946 -0.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -0.5950 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 0.2104 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 0.6572 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 1.4405 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -1.1736 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 0.7854 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.5941 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.3885 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 1.6469 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -1.4721 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.7869 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 -0.9291 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 1.3022 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 -0.7007 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0645 1.3347 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -3.2331 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 0.4431 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 0.1609 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.4790 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 -0.0304 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -0.8438 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.4582 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -0.5523 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 0.5032 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 0.4802 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 1.4580 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 2.2456 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 1.8161 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.0815 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 2.5737 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 1.4230 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 -1.6367 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 2.0072 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -4.2994 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6613 -0.0690 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 4.5074 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 3.2174 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 3.4406 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0325 0.5433 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -0.5167 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -0.7437 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 25 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 > 18770841 > 0.8 > 6 34 36 17 8 32 22 27 7 21 11 14 23 28 16 35 30 33 5 2 31 13 29 10 4 24 18 25 15 20 19 26 12 3 9 1 > 33 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.18 22 -0.15 23 0.47 24 0.08 25 -0.15 26 0.28 27 0.28 3 -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 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 23 cation 6 13 15 16 21 22 25 rings 6 14 17 18 19 20 24 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 011E6B9900000006 > 128.576 > 45.852 > 10 15 18261386798205113904 10165383 225 18335704962242672076 10366900 7 18187660058899080720 10411042 1 17835520419708900038 10595046 47 18270960138246617265 10693767 8 17845096165201109318 10835480 77 18336821993089586053 11045977 3 18261112997585666761 11089746 13 14996007657040339287 11421498 54 16916513549177917306 11578080 2 16915081066690583098 11646440 116 17917992789468270304 11719270 70 18340198605893581834 12107183 9 17407124257865101265 12166972 35 18335424603198361292 12236239 1 17489870393003717528 12730499 353 18411420622353899890 12788726 201 16988566754254705787 12838862 33 18341033187117224576 13009979 54 17057529115533858882 13402501 40 18260546714817037372 13583140 156 18412823582306446373 1361 2 18337668732363524965 13782708 43 17823137822260803090 14528608 73 18411980256571352925 14856354 85 16486977341155968965 15064986 266 18339368440823986989 15961568 22 17749112188039432044 16989378 47 16915117113966496870 16991971 28 18053385393078125814 17349148 13 14996285786749027775 17844677 252 18341899537533454205 18608769 82 18410574032623074678 18681886 176 18343577465011939690 19319366 153 17988633104069506718 19489759 90 17022903450197132089 20567600 254 18187361026085631394 21197605 99 18266745864395910459 21315763 129 18334293162936317397 22149856 69 18340221777637153203 23559900 14 18410288108392697929 23569917 315 18343310232649183150 23576562 1 18190472751909973612 239999 70 18272655606055847078 3178227 256 18412831304483480264 335352 9 18413111663607360102 34797466 226 18202286888206616797 350125 39 18339927138179601458 3545911 37 18413108368238646714 4073 2 18187370900632286987 4325135 7 18343863325292749103 4340502 62 18342177786330316638 474 4 18342457049894456224 484989 97 18268998750672382418 5104073 3 18263086535453629875 5283173 99 18041556937121828021 5312625 73 18412262856882236019 53794403 172 18192997238870720852 59755656 215 18409168788317658982 6669772 16 17486193806588910737 > 525.85 16.87 2.98 0.97 8.77 0.33 0.1 -0.97 -0.88 -2.06 0.01 0.91 -0.1 1.78 > 1135.705 > 290.7 > 2 5 10 $$$$