60168953 -OEChem-05102418443D 71 74 0 1 0 0 0 0 0999 V2000 -2.3254 -4.4632 -2.9331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.8059 1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 1.3118 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -2.0154 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 2.4783 -2.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -0.6921 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -1.3210 1.6955 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4215 2.2653 -0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 2.6986 1.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 -1.6271 0.9377 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8631 -0.4083 0.8600 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9452 -1.5454 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.3990 1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -1.3413 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0561 -2.9450 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 0.6457 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 1.3994 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 1.3366 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.3699 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 -0.6271 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.7443 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 2.1264 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -1.6758 2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 1.9973 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 -1.8067 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 2.7705 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 2.7051 -2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -2.5556 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -2.0426 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.4277 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -3.5405 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 -3.0274 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 -3.7765 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.5201 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 2.1296 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 2.9997 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 2.2375 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 3.0686 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -1.6462 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.4356 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -2.5393 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -1.1883 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -0.6863 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 0.6087 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -2.3738 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 -3.7853 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -3.1640 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -2.9552 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -0.3835 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -1.9494 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 0.3777 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 -1.1955 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -0.5362 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -0.1836 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -0.0314 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 -2.1290 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -2.4279 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 -0.8049 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 1.9686 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 3.3736 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 3.2218 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 2.0361 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -2.0408 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -2.3546 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 -1.4662 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -3.2108 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -4.5404 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 1.7437 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 3.3449 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 1.9434 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 3.4414 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 63 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 37 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 11 13 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 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 2 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 60168953 > 1 > 1 32 69 70 22 86 87 62 76 4 95 78 107 10 67 77 6 18 40 39 16 65 81 97 50 34 23 54 8 41 91 46 43 100 20 63 96 66 11 52 75 13 103 60 26 30 31 72 82 83 49 99 9 61 35 90 85 19 88 15 98 79 5 105 109 71 92 56 24 106 53 55 104 101 44 14 68 59 102 89 47 7 36 84 37 57 64 73 27 33 45 93 12 80 25 74 28 94 17 3 58 21 48 29 2 42 38 108 51 > 48 1 -0.18 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.36 21 0.41 22 0.12 23 0.27 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.18 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 0.16 38 0.16 4 -0.68 5 -0.57 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 8 -0.55 9 -0.62 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 22 24 26 27 rings 6 25 28 29 31 32 33 rings 6 9 34 35 36 37 38 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03961AF900000001 > 134.3903 > 55.823 > 10622 236 18263073469646481647 11513181 2 18337967752714319694 11578080 2 18059561534151983400 12156800 1 18268455502029302231 12422481 6 18263084323165813344 12788726 201 18124612017958555717 13140716 1 18114755867031484392 13911987 19 16743423248923791149 15297060 5 17987798489493266001 15361156 5 18188224130297869868 15444296 7 18335710420977247785 15484559 13 16960654393348319677 15968369 153 18262254299071484721 20737093 15 18048561909303548157 20764821 26 18040724662020751460 21033648 29 18341603812197810018 244849 19 16917079827968149004 3380486 77 16880721275928738633 3388396 114 17903362846077739125 44880168 125 18119805808110892394 469060 322 16877942724842016023 5080951 261 18193809627538967306 563151 248 18339649940636844457 6287921 2 17694515750032504673 6700243 42 17485678114423871927 7471813 234 18263634233598504254 > 740.49 12.34 5.62 2.54 9.87 1.43 0.2 3.96 -1.5 -7.77 2.83 -0.35 0.24 -4.6 > 1575.177 > 410.7 > 2 5 10 $$$$