70136208 -OEChem-04252403193D 62 65 0 1 0 0 0 0 0999 V2000 -5.4279 2.8338 0.1765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2341 -1.5802 1.3873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 2.6842 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 2.0780 -0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 3.0914 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 -3.0078 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1059 -1.0126 0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -0.5327 -2.6118 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 0.9028 -0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -0.4605 -2.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 -1.9258 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1564 -1.3635 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -3.3744 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -2.7939 1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 -3.7938 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 0.3723 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 1.3662 0.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1704 1.1259 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.6908 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 2.1996 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 0.7749 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 0.8698 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 0.3489 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 1.7910 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 0.4206 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 0.3301 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -0.8895 -2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 3.5623 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 -1.0542 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 1.1163 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6111 -1.6525 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6694 0.5180 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7395 -0.8663 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 -3.7691 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9906 -1.8423 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 -1.6654 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -0.6940 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1764 -1.2590 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -3.4863 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 -4.0394 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -3.0469 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -2.8646 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4896 -3.8473 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -4.7952 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 0.6276 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 0.5251 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 1.3529 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 0.1015 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 1.2648 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 3.3049 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.3898 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 2.1565 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 1.9111 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.6002 -3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 4.1223 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 2.7509 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 4.2646 2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -1.6836 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5500 1.1306 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -4.8216 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2383 -3.6636 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -3.4597 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 23 1 0 0 0 0 8 27 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 25 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 52 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 70136208 > 1 > 8 108 59 74 84 109 86 99 41 100 76 60 85 101 37 50 73 9 40 13 39 103 31 43 80 112 106 90 72 51 104 102 58 78 46 38 26 110 2 44 30 66 71 111 32 95 115 57 64 56 92 35 55 87 16 94 81 54 67 18 88 65 10 34 49 114 29 23 25 82 45 97 98 33 89 21 1 77 91 47 62 61 48 93 105 107 79 11 70 20 42 96 6 83 15 113 22 3 69 63 27 19 5 75 14 53 52 36 4 12 28 24 68 17 7 > 37 1 -0.18 10 -0.62 11 0.27 12 0.27 16 0.27 17 0.28 18 0.28 19 0.08 2 -0.18 20 0.08 21 -0.15 23 0.31 24 -0.15 25 0.41 26 0.1 27 0.47 28 0.28 29 -0.15 3 -0.68 30 0.18 31 0.08 32 -0.15 33 0.18 34 0.28 4 -0.36 5 -0.36 50 0.4 51 0.15 52 0.15 53 0.4 54 0.15 58 0.15 59 0.15 6 -0.36 7 -0.81 8 -0.62 9 -0.6 > 10.2 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 8 10 27 cation 3 9 10 25 cation 6 19 20 21 22 23 24 rings 6 26 29 30 31 32 33 rings 6 7 11 12 13 14 15 rings 6 8 10 22 23 25 27 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042E319000000008 > 121.4416 > 66.152 > 10 15 17917436479091299861 11387372 6 18041000661479383339 12422481 6 17703503299553072838 13383668 1 18339639049555252863 13533116 47 18408322173466051720 1361 4 18335139812885888032 13782708 43 17821444655767911274 14040221 304 12035722154599830914 14556957 393 12468626206041384294 14767858 380 12901544645986200092 15131766 46 10662944461672939138 15352257 5 18040434395420468458 15475509 35 18337104670382644728 15721738 202 18272086042801992090 16096371 109 16199871661956851742 16728300 4 18341327778058497670 16994733 274 11671774949335515799 19301679 30 18200600190067049412 19841028 212 18262236609129730298 20554085 129 15482669048319389342 208703 8 18266737983837401626 21033648 29 14764060216442581308 21130935 74 18409732876025801306 21362857 166 14056989500315221240 21987483 16 17267497727774863431 2838139 119 11527954456240640178 3178227 256 17845666957506083073 3886686 26 17262164623510928838 474113 269 18339912810601862511 9831232 110 17749387040677289750 > 660.04 23.41 4.45 1.92 2.41 1.77 0.69 20.34 -9.97 2.61 -2.06 0.21 0.24 -0.87 > 1391.849 > 373.6 > 2 5 10 $$$$