651552 -OEChem-04232403233D 59 64 0 0 0 0 0 0 0999 V2000 3.9453 0.0852 2.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 3.5386 0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 1.5602 0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 2.2679 -0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 1.5730 1.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 -0.5526 -0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -0.4048 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 0.4971 1.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -0.7366 -1.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -0.0055 -1.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.8108 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 0.5050 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 3.3247 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 1.0647 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 1.2078 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 2.4843 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 0.4645 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 1.3840 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 0.1599 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 1.0910 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 -0.1146 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 0.3966 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 1.2042 2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -1.0726 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 1.8328 -2.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -1.5501 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2767 -0.4237 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 -2.2323 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 -1.6503 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 -2.5709 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 -0.9432 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9288 -2.7519 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8403 -2.7943 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 -3.7150 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8950 -2.1073 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 -3.8266 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 2.6270 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 3.5867 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.3403 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 0.1179 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 4.1977 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 3.6388 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 1.3567 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 0.2917 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -0.1095 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 1.5202 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 1.4096 -3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 1.8098 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 2.8792 -2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 0.5137 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -2.7629 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 -0.8360 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8467 -2.5193 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3254 -0.4347 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 -3.6593 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1544 -2.8664 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -4.5194 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9018 -2.5105 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6569 -4.7137 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 19 1 0 0 0 0 8 23 2 0 0 0 0 9 21 2 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 20 25 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 33 1 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 30 53 1 0 0 0 0 31 35 2 0 0 0 0 31 54 1 0 0 0 0 32 35 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 651552 > 1 > 1 14 25 39 43 10 17 15 19 37 20 44 30 9 5 13 18 27 34 8 42 41 11 4 40 24 28 33 6 12 38 3 35 16 23 32 26 31 22 36 2 7 29 21 > 47 1 -0.12 10 -0.71 11 0.37 12 0.37 13 0.3 14 0.3 15 0.41 16 0.72 18 -0.09 19 0.11 2 -0.57 20 0.11 21 0.14 22 -0.03 23 0.47 24 -0.02 25 0.18 26 -0.02 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.66 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.59 7 0.59 8 -0.57 9 -0.71 > 6.2 > 11 1 10 acceptor 1 2 acceptor 1 9 acceptor 3 3 5 15 cation 3 5 8 23 cation 5 6 9 17 19 21 rings 5 7 10 18 20 22 rings 6 24 27 28 31 32 35 rings 6 26 29 30 33 34 36 rings 6 3 4 11 12 13 14 rings 6 5 8 15 17 19 23 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009F12000000001 > 127.5764 > 56.042 > 10258705 36 17971202671649042259 10319926 262 16702030729347352584 10533779 1 9078819763507889758 10556698 54 13334750037334928566 10622 236 18189058603868326788 10930396 42 14979949260480217739 11386260 185 16515688874684463598 11607047 403 18128240376835775376 117089 54 18266747883537136686 1200032 147 10951759786442014486 12120059 9 17417229040956181263 12539765 74 11314574408514388745 13533116 47 18410292553372755544 1361 4 18265892647894193711 13782708 43 18260260898018287087 13944108 23 8790886298655950702 14040221 8 14274001174871780282 14118638 360 18129669723806916665 14344974 204 17979349765021665778 15064981 194 12757162268622477813 15198563 99 16588290676150592559 15320294 125 17847060004373040933 18393751 57 11671788161214444773 19301676 85 18334579066267521179 19301679 30 18272090444478630524 19841028 212 18410290324137042690 20028762 73 18343021064958264134 2026 5 18187640241673044978 20609170 45 18118104894093598711 20691028 202 9655280554248961306 20771845 140 16845578638327168399 20775438 99 18188489215748217602 208703 8 18410286987079289842 21130935 74 18269554000487686251 21585483 132 18260823761725060682 21792934 111 16415489259860754889 21792938 703 18335143128759500890 21895439 516 17531533191384897523 22002106 203 18188481360570311082 23522609 53 18123225413084295205 23569943 247 18335701612073469795 24983565 74 18267011933578722631 27425 322 7997971284302551304 3004659 81 18129670836862348589 34797466 226 16443345428887627389 3504750 166 18197783197747175297 394071 54 11383830476656886642 397830 11 15410890756194610724 3986486 107 13984662491506114358 406291 66 18337387150166002674 42767 46 18411131412031118890 4403749 210 10879982585181570101 444735 82 9583529719718452171 474113 269 18341607101916002191 4756326 101 14419284170079709750 4760202 70 18335432258147940036 513202 73 18187930521453602941 5718773 13 18410290293971628739 5874358 3 18411689972311405963 6201320 221 18335688408890691199 9555976 147 17416979335103577321 96874 4 18343017800714131399 9849439 229 9439396935288068204 9962374 69 18335138692253169666 > 697.02 26.57 4.17 1.96 27.67 1.18 -0.01 31.38 -0.87 -7.09 0.13 -1.41 -0.38 -4.73 > 1544.368 > 372 > 2 5 10 $$$$