70611627 -OEChem-04252423083D 42 43 0 1 0 0 0 0 0999 V2000 -1.4656 0.6284 -2.9050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -2.2782 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -2.7110 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 2.2168 -0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 0.1141 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 1.2357 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -1.2113 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 1.3872 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 -1.0497 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6517 0.0692 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -0.0373 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 0.1763 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -0.4004 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.3369 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.0265 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.5505 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -0.4970 -0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5239 0.4420 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -1.9366 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 1.8641 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 2.8485 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 0.4010 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 1.0370 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 2.1876 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -1.9812 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -1.5843 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 1.7442 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 2.1488 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.9925 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 -0.8335 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4363 -0.2143 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 0.1994 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -0.5720 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.2989 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.1939 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -0.8293 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.0694 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 0.4846 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 2.4956 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 2.9589 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 3.8215 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.1990 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 42 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 70611627 > 0.8 > 2 126 37 52 84 51 74 14 42 3 97 106 124 89 90 35 113 109 64 111 33 95 103 59 75 122 47 53 17 19 78 22 101 121 81 40 57 125 28 8 58 107 56 119 114 43 98 85 128 83 82 71 92 61 91 99 26 70 66 23 55 87 25 13 86 27 104 115 34 110 45 60 88 30 63 112 102 38 50 80 11 41 9 96 46 24 100 108 127 62 18 69 10 120 12 79 105 32 73 93 31 118 21 116 49 20 39 4 65 7 48 67 54 123 6 72 76 36 94 77 29 5 117 16 44 68 15 1 > 20 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 18 0.06 19 0.66 2 -0.65 20 0.45 21 0.06 3 -0.57 33 0.15 35 0.15 36 0.15 4 -0.57 42 0.5 5 0.14 > 6.2 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 19 anion 6 11 12 13 14 15 16 rings 6 5 6 7 8 9 10 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043572AB00000002 > 42.6247 > 30.507 > 10165383 225 18188780564960379396 11132069 177 17603581950273475239 11405975 8 18341334401056388819 12107183 9 17836370341658016467 12236239 1 17489303101334186570 12403259 118 17774717550713312033 12553582 1 16298111969077666531 12596602 18 18341337756037881035 12633257 1 17386839694241268096 12670546 56 18412544297667980795 12892183 10 18409172125586161139 12895836 83 16342857810114419688 13167823 11 18413389817730877515 13533116 47 18408890620365662859 13583140 156 18201990049878816833 13675066 3 17894918404056057241 13955234 65 18411698790459241146 14252887 29 17603304847336147027 14289901 80 18341328976438866891 14341114 176 18413114952792835409 14341114 328 18342459278829651689 14739800 52 17988353862423095040 14849402 71 18411136983352489096 15142526 21 18054219110216107744 15342168 16 18264489662361832484 15806764 133 18042116570954120556 15842332 3 17559648772778797126 15848702 151 18260548905223594719 15880784 105 18412269441320666091 16752209 62 15195298494660956747 17349148 13 14129049301380801817 17844677 252 18340775849365782393 1813 80 16877666760023386495 18186145 218 18260543390306251554 18222031 100 16732710449900106711 18785283 64 18333726945161377064 19377110 9 18129644430712134243 21065198 48 18342460344213370073 21756936 100 17701529835037280724 22182313 1 17459169842122990967 23227448 37 17487332892060941541 23402539 116 17988637438376914093 23557571 272 17385998455685687869 23559900 14 18059018267632869062 31174 14 18335415725911722206 314173 85 17095244705186464469 3286 77 18262520286638465390 34797466 226 17560531715065589069 3633792 109 18261097570981050695 4072396 5 15430304850449741737 4340502 62 18339363079502398755 474 4 18263364848912923528 5104073 3 18410863148784358259 59755656 520 18199743829612647916 6049 1 17896308139308518340 621550 34 18114170965151540276 633830 44 18060137613667187407 6913067 236 17604975074355294279 77779 3 18413672400803460179 8272917 22 18342461435061392106 9971528 1 17894918420871903909 > 416.43 11.22 2.35 1.62 6.83 0.18 1.35 2.01 -4 -3.96 -0.69 0.49 0.38 0.17 > 854.901 > 239.8 > 2 5 10 $$$$