68782754 -OEChem-04192411523D 76 80 0 0 0 0 0 0 0999 V2000 -9.7983 1.1368 -0.5604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1470 -1.3565 -0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 1.2783 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 3.6628 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 1.0007 0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 0.0759 -0.7016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -2.3413 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -1.1401 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 1.2650 -0.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 1.2898 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 0.9703 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 1.9674 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 0.2429 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 1.2044 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 0.3210 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 -3.0552 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -3.1727 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -4.0193 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -4.1314 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -4.9465 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 0.0645 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -1.1082 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5835 0.5172 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 0.0628 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 1.2608 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 -0.5145 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 1.7319 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 0.0705 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 2.4537 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 1.2770 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 -0.3316 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 2.4697 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5378 1.9149 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 0.8831 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3111 -2.5791 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1913 0.0106 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 4.8386 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5627 -3.2741 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 1.9755 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 0.3625 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.9082 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 2.9795 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 2.0894 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 0.1312 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.7689 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 0.2454 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 1.7967 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -0.8201 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 0.7315 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 -0.7465 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -3.6038 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -2.3489 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 -2.5435 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -3.7355 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 -4.6102 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -3.4456 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -3.5582 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 -4.8021 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -5.6100 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 -5.5818 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 -1.4570 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 2.5434 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -0.8807 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 3.3579 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0325 2.8673 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4377 -3.2156 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 -2.3968 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 -0.4986 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0932 -0.6126 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2609 0.2008 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 5.6924 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 4.9722 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 4.8602 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4422 -2.6414 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4996 -3.4663 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7127 -4.2243 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 31 1 0 0 0 0 2 35 1 0 0 0 0 3 30 1 0 0 0 0 3 36 1 0 0 0 0 4 32 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 9 21 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 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 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 23 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 27 33 2 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 31 34 2 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 38 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 68782754 > 1.2 > 8 67 54 57 25 70 31 38 48 71 28 62 35 21 29 41 53 58 59 44 46 18 36 26 61 27 40 50 12 22 66 69 72 60 68 55 56 37 23 33 16 32 14 73 47 39 30 45 24 63 49 65 43 19 2 52 13 64 11 17 20 51 7 15 9 42 4 10 34 6 5 1 3 > 37 1 -0.18 10 0.37 13 0.27 14 0.27 15 0.41 16 0.37 17 0.37 2 -0.36 21 0.72 22 0.41 23 -0.14 25 0.31 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 0.08 33 -0.15 34 0.18 35 0.28 36 0.28 37 0.28 4 -0.36 48 0.4 5 -0.81 6 -0.87 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.84 8 -0.62 9 -0.62 > 11.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 4 6 8 9 21 cation 6 23 26 27 31 33 34 rings 6 24 25 28 29 30 32 rings 6 5 10 11 12 13 14 rings 6 7 16 17 18 19 20 rings 6 8 9 21 22 24 25 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04198AA200000008 > 133.7834 > 55.859 > 10050765 1 18266179431029015192 10162869 55 18410289255022501612 10411042 1 17978232661275774094 10951579 204 16444185301537164877 12522641 24 18272366465443013408 12522641 33 18261116283916162658 13008946 335 18338230592302446320 13383665 225 17532395092252133868 13383668 1 17604415367276696826 13533116 47 18335146345357065360 1361 4 18411136957429489679 13692114 37 18339077194522871946 13782708 43 18115587041834241623 13811026 1 18259989292729145427 13947934 56 18410855448535879637 14347424 109 18339923723274243877 14565420 104 18339641248156235696 15131766 46 18271237351978441501 15328684 2 17273991155152080187 15328829 1 17703511077370398917 15890870 6 18267308815193831236 16067689 302 18340488839036719942 19301679 30 18266737979500288144 19315958 150 18334864926426010633 19841028 212 18337952294773768507 20028762 73 18270401564491344199 20505436 4 18059856229491666188 21130935 74 18411703175810532987 21344244 78 18057876953968915224 21781055 127 14851886885813414805 21792965 39 18060137627470623758 24893989 43 18273218612002917846 25242607 90 18049152273131756154 255183 451 18126294047838223038 3178227 256 18407757041954171736 3663271 9 18272093782042798385 4073 2 18262805193304530331 437795 163 18270962479214972255 4516262 110 18411419557513935828 45266715 3 17894910732823137026 4874694 18 18334855035100711843 57816373 69 18266186028087986046 9831232 110 18127416644303798831 99344 41 18409730673098267187 9962374 69 18339077095169093478 > 741.38 31.17 5.35 1.13 58.69 4.08 0.13 6.13 -0.47 -12.03 0.23 0.5 0.33 -2.18 > 1574.277 > 415.1 > 2 5 10 $$$$