44416423 -OEChem-04192413213D 56 60 0 0 0 0 0 0 0999 V2000 -7.8213 -0.0384 2.6024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 -1.5603 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 1.4345 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 0.7643 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.0185 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 2.1198 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -0.4962 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3554 -0.5153 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 -0.7600 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8481 -1.6563 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8715 -1.9761 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2605 -2.7528 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 -0.5168 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 1.1574 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0101 0.1897 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 0.6358 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 2.5026 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.9689 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 2.9276 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.9098 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.5490 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 1.4653 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -0.7157 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -0.1482 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 1.1167 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 -1.0643 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 0.2856 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3703 -0.3590 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2395 -0.5462 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7395 -0.7808 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4780 -1.1551 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9779 -1.3899 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8472 -1.5770 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7029 0.4376 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5357 0.1083 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1942 -0.9602 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 -2.0108 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 -1.3222 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8868 -1.6535 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9301 -2.5677 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3837 -3.3154 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9677 -3.4575 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 1.5216 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -0.8632 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 3.2433 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 3.9751 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -1.0104 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 2.4551 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -1.4484 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 1.8798 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -2.0521 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -1.4370 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 -0.6373 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1671 -1.3083 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2661 -1.7171 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8116 -2.0509 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 27 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 47 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 44416423 > 1 > 1 3 4 5 15 14 7 21 9 2 19 20 16 8 6 11 12 18 13 10 17 > 43 1 -0.18 13 0.57 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.57 20 0.13 21 0.05 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.54 28 0.09 29 0.18 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.55 8 0.06 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 5 6 20 cation 5 5 6 16 18 20 rings 5 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BDA700000001 > 93.0795 > 55.93 > 10 15 12319736968831924884 10029044 110 9079108965130135750 10054150 59 12618729494174155401 10299344 5 18130509725748102989 10533779 47 15554173580463045014 10580692 12 18413387653468332400 10625338 86 12463577257689842771 10666366 153 17749382663752031581 11146346 40 14996867480415081638 11211813 74 8214142963384406706 11386260 185 16370732564682808980 11408170 108 17775290418142307542 11456790 92 17418379103504908841 11476731 38 18334300882121209340 11578821 258 9799699190523812195 11607047 141 12895086072869335796 11638347 137 18202844366092095360 12013929 2 18186798077039597429 12089408 11 18131915978933210897 12498461 61 17917704708262555342 12539745 222 18200877283972072561 12592606 108 18410291406853468102 13383665 225 14057269832403596575 13553643 46 12319735856193640818 13692115 27 18261104120817486148 14202775 3 18335423508678189227 14216079 64 18410572873810027934 14251764 18 18130510833907778517 14344974 52 13118294693358575390 14428016 248 10809337828840142519 14617042 71 9943520834737897018 150020 25 16732985349150174553 15065858 18 18187640350069677805 15198563 99 16298379116001606140 15247644 1 17748826310900844482 15419008 145 17561089077472476001 15461852 350 14562532899457082945 15510794 2 17313103089664323297 15840311 113 18187364389119449476 16728433 110 18334574676831698892 1754911 235 11963392942303150610 1818759 1 18334016081837556418 19315958 150 18189334740090217604 20105231 36 18113618984349979490 20156587 128 13335007276121670008 2026 5 18338513033093390726 20766409 102 8790891800393492975 20982279 24 17895773823575343603 21102433 48 17988637537151379887 21267235 1 18407760326897251788 21315763 28 18411135857675314317 21362267 20 18270114742787129295 21362267 313 16630257909195136138 21781055 127 17202786846561938216 21792961 116 18040149605061048205 21792965 169 17603879896313084628 21895431 317 18338511946535516018 232437 2 18343584036370216894 23569917 315 18335424629775436083 23576562 1 13985243162430749727 306946 40 13758077347288080515 335352 9 18334859433336879910 4017518 198 16370725942275885291 4353968 344 18341887473455721013 437795 160 16200147725084520415 44389302 135 17847062164140989622 45377200 153 16081663274033313681 4625314 4 15864077606307799061 5028188 123 14129064737799329395 54039377 194 18409167697211284500 5470011 282 16950289512171523790 6081469 158 17894908537957211180 6201320 215 16558479561267601841 9937071 3 18334574646856228626 9962374 69 18412538842627121894 > 649.33 39.92 2.38 1.21 1.36 0.62 -0.47 -30.67 -3.33 -4.99 0.18 2.44 -0.37 -1.65 > 1429.217 > 349.7 > 2 5 10 $$$$