441185 -OEChem-05062417143D 58 61 0 0 0 0 0 0 0999 V2000 -2.9061 -1.1508 -1.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 0.3195 -0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -5.3413 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 1.8820 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 1.7619 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 0.5418 0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 1.5858 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 2.7242 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 0.9187 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 2.0558 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 2.5217 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 2.7827 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 1.1237 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 1.5345 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 0.9255 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -0.7253 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 0.9024 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -1.5940 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 0.1949 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 -1.1903 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 1.9546 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -2.8528 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 0.5520 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 -3.2752 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -2.4444 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 2.3021 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 1.6021 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -4.5755 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -5.0365 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.9016 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 2.5005 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 3.7140 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 2.8767 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -0.0721 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 0.7716 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 2.7379 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.1397 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 3.4765 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.8901 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 3.5263 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 3.2879 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 0.1612 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 1.7515 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 1.2016 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 1.7918 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 0.2480 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 1.8814 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -0.6339 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 2.5248 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -3.5011 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 0.0134 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -2.7328 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 0.2198 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 3.1164 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 1.8684 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -4.3546 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -5.1115 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 -6.0300 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 441185 > 1 > 2 37 1 66 62 51 47 27 18 46 23 58 52 4 43 5 19 38 3 56 65 55 59 49 8 50 53 57 26 42 48 16 31 13 12 20 64 17 11 32 21 44 63 29 39 28 36 45 6 33 14 9 22 40 54 61 24 34 15 10 30 25 7 35 41 60 > 36 1 -0.2 10 0.27 11 0.27 13 0.27 14 0.37 15 0.28 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.42 29 0.06 3 -0.57 4 -0.81 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 6 -0.57 7 0.27 8 0.27 9 0.27 > 8.6 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 6 1 6 16 17 18 19 rings 6 16 18 20 22 24 25 rings 6 17 19 21 23 26 27 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0006BB6100000002 > 88.289 > 50.779 > 10190108 129 18193280909319297235 10764073 3 17753364085851397643 10940486 97 18044945812136621380 11285246 1 17837462491495978807 11578080 2 16883057580057499825 12156800 1 15982527959576799591 12422481 6 17680961055883437145 12643181 29 18408605881978373276 14114207 22 18189047608293107174 14659021 117 17980748656568394600 14840074 17 18040711442243763608 14866123 147 18268155447008607731 15322534 239 18413106182221781430 15439362 3 18191023396592375221 15664445 248 17912651193928787975 15961568 22 17473543552161168066 16719943 64 18410294726989957334 167882 2 18192430779796259721 17627616 140 18266741281385613710 1813 80 17761483700244943795 19591789 44 17906166605856783059 20775438 99 16472582775116714751 20775530 9 17039794439654287566 21133410 230 17971221298109522707 21133665 82 18409735046023697806 21344244 246 18409726227801880071 21360443 120 18335144159160734870 22440779 20 16738642504052718826 23419403 2 17536632576026804523 23559900 14 18129938017892947472 249057 3 18187373155780859156 3383291 50 18340486789208126514 340366 18 18042127720320579252 38695281 34 18410570682701564587 4015057 19 17274825821758857304 4017518 198 18412269420115069502 404807 14 15548299838364182380 45266715 3 18341902848821455958 46194498 28 17828458312494718933 5265222 85 18334864943627778108 5385378 56 18266188240570948289 57307002 29 18191045550175782420 58260988 521 18043272291235604779 59755656 520 18408881858241859373 6669772 16 18340494373914500102 9709674 26 17910952770665243080 > 573.97 11.4 5.96 1.45 11.14 10.9 0.02 -10.71 4.42 2.19 -1.02 -0.18 0.04 -1.05 > 1204.96 > 324.4 > 2 5 10 $$$$