69910528 -OEChem-03292405523D 45 47 0 0 0 0 0 0 0999 V2000 -5.2596 -1.2656 -2.8079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -3.3370 0.9614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 0.3976 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -1.9593 0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 1.1033 -1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -0.5036 0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 2.9309 0.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 1.8396 0.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 0.3023 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 0.5399 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 1.7386 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 0.4258 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -0.7542 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -0.7010 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 1.6561 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 0.6627 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 1.0875 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 0.3941 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -0.7440 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 -1.0694 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 2.9166 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -2.0228 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -2.6129 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -2.2419 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 0.0512 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -1.1904 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 2.3557 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -1.6379 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 2.5738 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 1.1274 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 2.1170 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0925 0.4352 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 0.9415 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -1.2733 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 -1.6531 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -1.5085 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 3.8802 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -3.5560 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 -1.9965 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -2.8311 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -3.2251 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -1.3447 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 3.0853 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 2.7065 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 2.2955 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 21 2 0 0 0 0 8 16 2 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 69910528 > 1 > 1 42 3 89 82 81 22 76 85 65 69 62 50 83 11 80 34 64 49 2 88 45 19 51 26 47 68 38 10 63 14 16 57 67 35 12 18 48 70 78 72 39 87 58 71 37 36 55 46 56 61 40 31 54 17 32 43 25 28 27 41 9 66 74 21 30 23 53 29 8 75 60 13 52 24 59 15 73 5 79 4 7 84 77 6 20 86 44 33 > 31 1 -0.29 11 0.31 12 0.08 13 0.08 14 -0.15 15 -0.15 16 0.41 17 0.28 19 0.41 2 -0.18 20 0.29 21 0.47 22 0.18 23 0.28 24 -0.15 25 0.39 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.36 34 0.4 37 0.15 4 -0.36 41 0.15 42 0.15 5 -0.36 6 -0.6 7 -0.62 8 -0.62 9 -0.62 > 8 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 3 6 8 16 cation 3 7 8 21 cation 6 10 11 12 13 14 15 rings 6 7 8 10 11 16 21 rings 6 9 19 22 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042AC00000000001 > 105.822 > 40.772 > 10616163 171 18268158565307715530 10622 236 17976526218206397954 10906281 52 18128555790158170513 11069576 57 18264483993036968686 12553582 1 18411418392960139618 12788726 201 18129101108875294217 13540713 4 18119245310578100617 13690498 29 18117000099192304923 13782708 43 16343697716590789311 14068700 675 17632572747535381833 14739800 52 13912586274136290909 14767858 380 18411141346585067940 14790565 3 17977399243392319537 14931854 50 18262803956349057462 15183329 4 18259980445022421959 15475509 35 14117529701351880756 16628084 112 18046905979517825843 17349148 13 17275103955514196319 1813 80 14692578685204420424 18222031 100 17775283867614995192 19319366 153 18334572439117015618 20775438 99 17194560472625841975 21033648 29 13479429318125400326 23522609 53 17985857915188641993 23559900 14 18337387248807475137 25122255 55 15697999678062863455 3004659 81 18261110725869857066 314194 84 18342462521271347955 335352 9 18341894044581609897 46194498 28 17386859489518181965 504579 68 18336839627992981046 67856867 119 18334299756565347488 960060 61 18411698794400383828 9709674 26 18124047732402557210 > 521.85 15.29 3.32 1.57 4.06 0.14 -0.93 4.05 -10.04 -2.3 0.95 1.54 0.37 -1.53 > 1099.506 > 295.7 > 2 5 10 $$$$