11692516 -OEChem-04252417163D 78 81 0 1 0 0 0 0 0999 V2000 6.1359 -2.6216 -2.9566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -3.5420 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 1.9082 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -1.5105 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 2.7635 2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -0.9575 -0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -2.2664 1.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 -0.4882 1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 1.9460 1.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -3.1711 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6072 -3.1181 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 -4.2736 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -2.2153 -0.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8848 -2.7543 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -0.0409 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 1.3070 -1.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2148 -2.6327 1.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8111 -1.3941 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 2.2627 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -2.9996 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -1.5169 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 0.7220 1.2143 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6494 2.2859 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 3.4467 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 0.6210 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 4.2825 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.9003 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 4.2972 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 1.5302 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 2.9728 2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 3.8504 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -0.1920 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 1.9413 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 3.1035 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -1.5634 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 0.4398 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -2.3168 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -0.3138 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 -1.6921 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 -3.3779 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 -3.2968 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -2.4296 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -4.3457 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -5.2285 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -2.0502 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 -1.1391 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 0.1187 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -0.4539 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 1.1687 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -3.5274 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.7584 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -2.0282 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -0.7306 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 3.2316 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 1.8618 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 2.4554 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -3.8774 3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -3.2404 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -2.2029 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -0.5540 2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 0.8684 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 0.1961 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 1.6170 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 5.3124 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 3.9753 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 4.6196 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 5.0580 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 0.6024 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 3.1423 3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 2.5749 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 1.2099 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 4.7532 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 1.3481 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 3.4240 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -2.0608 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 1.5121 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -3.3897 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.1865 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 27 1 0 0 0 0 9 30 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 36 38 2 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 39 1 0 0 0 0 38 78 1 0 0 0 0 M END > 11692516 > 1 > 2 25 1 7 40 21 37 47 13 24 38 28 29 9 23 42 27 39 15 10 16 22 6 31 5 17 30 26 35 32 45 18 34 3 12 8 14 36 19 4 41 20 44 33 43 11 46 > 52 1 -0.18 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 17 0.36 18 0.3 2 -0.57 21 0.57 22 0.36 23 0.08 24 -0.14 25 0.14 26 0.14 27 0.57 29 -0.15 3 -0.36 30 0.3 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 46 0.36 5 -0.57 6 -0.9 60 0.37 68 0.15 7 -0.66 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.73 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 23 24 29 31 33 34 rings 6 32 35 36 37 38 39 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 00B269E400000002 > 107.0701 > 50.751 > 10079526 769 18190477123474283516 11285246 1 18337116674647262678 11513181 2 18123465252699792734 131258 38 15122081049300548118 14114211 68 17970915449234883403 14279260 333 17340125551635325758 14840074 17 17241619316279375389 15001296 14 17967808396757428277 15264996 44 17977666738408302255 15840311 113 18056482988380227771 15975801 100 17316204619484036046 17977149 70 18336253583609992304 18603816 31 17478919095001248798 19311894 1 18201723916630692147 19319366 153 17191501209642417400 20587220 17 17058080267232970753 20764821 26 18044066056356339721 437795 70 18408330981668808558 469060 322 17389135319568490993 5081480 168 17753067260128696658 > 761.07 10.86 6.55 3 7.65 1.41 0.55 -10.84 -8.1 -6.43 0.4 2.08 0.95 1.55 > 1578.12 > 432.4 > 2 5 10 $$$$