1147071 -OEChem-03192400153D 53 55 0 0 0 0 0 0 0999 V2000 -3.5891 -3.0460 0.9706 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -0.5758 1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -1.3517 -2.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -1.0476 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 0.6778 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 0.8800 0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 0.1821 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 0.3053 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.5034 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -0.4255 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 1.4235 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.4106 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 0.6855 -2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 0.7849 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 2.8147 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -1.1628 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 -0.9877 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 1.5466 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 2.9288 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 3.5674 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -2.6307 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 -1.1699 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 3.7603 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -0.3364 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -0.7582 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 -1.9685 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 0.0887 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 -2.3319 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -0.2749 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1381 -1.4851 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -0.0445 3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 1.4808 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -0.0263 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 1.6514 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 0.7785 -3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.0727 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -0.3004 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.3264 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 4.6502 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -3.2406 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -2.7172 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -2.9841 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 -2.0731 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -0.2915 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 -1.2714 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 1.4273 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 3.5422 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 3.5741 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 4.8315 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 1.0327 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 -3.2718 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5772 0.3837 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1821 -1.7683 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 6 46 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 1147071 > 0.8 > 5 17 15 10 23 14 22 7 18 20 11 9 21 4 16 6 19 2 13 8 3 12 1 > 38 1 -0.18 10 -0.09 11 -0.02 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.6 17 0.6 18 0.12 19 -0.14 2 -0.57 20 -0.15 21 0.06 22 0.06 23 0.14 24 0.54 25 0.09 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 46 0.37 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 -0.33 8 -0.33 9 -0.09 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 11 14 15 18 19 20 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 001180BF00000005 > 115.0192 > 40.597 > 10622 236 17533200982513860402 10721379 63 17823427169606729788 10928967 22 18118135877186318635 11135609 99 18260819415655597530 117089 54 18125728885618870478 11796584 16 18260833734622777639 12166972 35 17822005410808298340 12342043 65 17273992237663153966 12422481 6 17275386504190598597 12633257 1 16701724060023457082 12788726 201 18335427837286922011 13673619 4 17632587024259816044 13782708 43 17632297830641396783 14068700 675 18186515493059497740 14294032 229 18046916970371831053 14866123 147 18338796690293081865 15183329 4 18334016086427909695 15324884 4 17344335658904213236 15392192 104 16845004753086414958 1979834 28 17489316312427041727 21033648 29 16917073244241973027 21279426 13 18408598189634164469 23559900 14 18267304408155497545 25222932 49 17978510067836819759 3004659 81 18187650227460562079 3380486 145 16916202413020312684 3383291 50 18342457076102986771 38570 142 13182449049861942802 3886686 26 17331109503940897970 4149490 64 17023467567922885072 437815 12 18342459266393090661 463206 1 18261386810409962755 50009960 94 17904737201543130555 5104073 3 18272932743685398809 57527293 21 17488440010571112382 59682541 52 14996269306474340123 613672 6 18343299279864341071 6697151 62 18270662278228486221 7970288 3 18335413569548619835 86090 222 16844753961572449814 8863177 126 17971199372881348363 9658208 31 17484540944576299409 > 591.69 16.53 3.59 1.93 11.54 2.49 0.43 -14.85 1.56 2.77 -1.25 -4.17 -0.75 0 > 1274.845 > 329.5 > 2 5 10 $$$$