60194064 -OEChem-04182422503D 64 68 0 1 0 0 0 0 0999 V2000 -3.4343 -3.1355 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 0.2028 -1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 -3.1404 1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 4.9158 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -2.1803 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.0501 -0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 2.3875 -0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -2.8468 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -1.1175 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 -1.6712 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -1.8753 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -1.6337 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 0.4283 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 0.4295 -0.5746 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4731 1.0554 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -1.2902 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 1.3872 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -1.9114 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2863 -2.0295 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -0.8027 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 2.6183 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 0.8451 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -2.7641 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 1.3648 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 3.4078 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 3.8190 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -2.9131 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 2.5591 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 3.7672 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -3.4906 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -1.4562 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 6.1208 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -2.4753 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -0.9334 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -1.2734 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -2.7740 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 -2.7280 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -1.3250 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 0.7314 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 -0.7451 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -2.9803 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 -1.9496 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 0.1013 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -0.9359 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 0.5527 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.9245 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.4376 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 4.1196 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 2.9643 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 3.9119 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 4.7313 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -2.1673 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -3.9007 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 2.5333 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 0.4756 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -4.5475 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 -3.4641 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 -3.0072 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -0.9720 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -0.8583 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -1.4210 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 6.9327 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 6.0978 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 6.3556 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 60194064 > 1 > 1 12 20 16 31 23 26 19 30 14 29 15 21 17 22 28 11 25 9 3 13 7 18 27 8 24 4 2 6 10 5 > 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 18 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.57 30 0.27 31 0.27 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 47 0.15 5 -0.51 51 0.15 54 0.15 55 0.4 6 -0.66 7 0.05 8 -0.81 9 0.16 > 8.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 cation 4 5 9 10 11 rings 5 7 13 15 17 21 rings 6 17 21 24 26 28 29 rings 6 6 9 12 13 14 15 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D1000000001 > 91.7038 > 56.006 > 10074138 170 17616237092870230226 10290309 65 17977376471486232620 10411042 1 18269266876843127998 10906281 52 17981607061722518509 1100329 8 18122905322335532021 11578080 2 17676477333543470039 12293681 160 17541920015464873877 12422481 6 18201446839204711323 12788726 201 17688857649445806603 12988421 55 17764862889812942153 13140716 1 17979921836392801688 13540713 4 18114736136215106903 13540713 5 17916028048389941095 138480 1 18411974776472885316 14363568 33 18339084894918737216 14444916 359 17905902722913434788 14787075 74 18041575675689925290 14790565 3 16973078792858922472 14955137 171 18340216197683857226 15081414 286 18413107290813798338 15420108 30 17914909861990881687 15927050 60 17836935868776989958 15968369 26 18263346149210548100 19319366 153 16739434173915832584 19591789 44 17977942715446688452 19611394 137 18261114097741373650 20028762 73 16900469827672317535 20101258 96 18339084761442454730 20642791 268 17915483643920486443 20721686 56 18410846638687588850 20739085 24 17974017437915008765 21796203 349 18050044118199165010 22182313 1 18040990800360468263 22440779 20 16755849495634335131 23559900 14 18337936944380687197 283562 15 17046543228898276823 463206 1 18265615369053214372 5171179 24 18408317809272837843 6669772 16 18124033700807659572 > 615.14 10.12 7.09 1.45 1.04 9.93 0.15 -11.21 2 9.26 1.78 -2.1 -0.65 2.16 > 1325.537 > 342.2 > 2 5 10 $$$$