9852833 -OEChem-04242406373D 78 82 0 0 0 0 0 0 0999 V2000 -5.9230 -4.4851 -0.0792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 2.1155 -0.7811 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -1.6164 -2.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -1.3175 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 -2.8138 2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -3.7538 1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 -2.7589 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 -0.4263 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.8692 -0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -0.2263 0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 2.9491 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4626 1.9765 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 3.5134 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8383 2.6216 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3350 4.1559 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3419 3.1889 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 2.2653 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 1.8107 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 1.1535 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -0.1542 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 0.6956 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -1.2002 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 0.4774 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 0.3679 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 1.5405 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 -1.9017 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -1.5154 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -0.1258 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 1.4498 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 0.2564 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -1.4110 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7895 2.4275 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0628 2.2189 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 1.1496 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -2.5284 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 -2.9147 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -0.8717 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 -3.2281 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1724 3.1544 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -2.6776 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -2.3309 -3.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0159 -2.0999 2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 3.7917 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1538 1.6472 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 1.0787 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 2.7117 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 4.2589 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7854 3.4252 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5528 1.8820 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 5.0483 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6964 4.4907 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2972 3.7019 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5323 2.3663 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 2.9640 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 1.4116 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 1.0900 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 2.6659 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 1.8340 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 -0.9771 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 2.1179 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.4256 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -1.3480 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 3.2626 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3045 1.0139 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -3.4549 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1548 -0.7132 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3279 -1.8381 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 -0.9357 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 3.6236 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 2.6244 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2512 3.9413 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -1.8972 -4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -3.3830 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.2558 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 -4.5973 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8300 -2.2474 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7941 -1.0321 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 -2.4795 3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 3 41 1 0 0 0 0 4 28 2 0 0 0 0 5 35 1 0 0 0 0 5 42 1 0 0 0 0 6 40 1 0 0 0 0 6 75 1 0 0 0 0 7 40 2 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 58 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 25 32 2 0 0 0 0 26 36 2 0 0 0 0 27 35 1 0 0 0 0 27 59 1 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 31 40 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 39 1 0 0 0 0 34 64 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > 9852833 > 1.2 > 1 37 61 95 97 87 52 66 23 72 92 53 98 30 99 44 86 42 11 104 100 50 90 96 26 39 106 62 38 70 76 71 80 55 64 54 43 47 78 83 20 33 10 32 77 68 74 31 6 107 93 13 102 60 34 59 29 16 22 46 88 85 69 81 24 105 51 21 101 79 67 17 63 91 35 19 14 48 57 56 94 36 82 40 27 45 84 49 58 12 65 41 25 18 73 2 15 28 9 4 75 103 89 7 3 5 8 > 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 -0.15 24 -0.24 26 0.08 27 -0.15 28 0.71 29 -0.15 3 -0.36 30 -0.14 31 0.32 32 -0.15 33 -0.14 34 -0.15 35 0.08 36 -0.15 37 0.14 38 0.18 39 0.14 4 -0.57 40 0.66 41 0.28 42 0.28 5 -0.36 58 0.37 59 0.15 6 -0.65 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 75 0.5 8 -0.57 9 -0.49 > 12.2 > 13 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 40 anion 5 10 23 24 25 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 26 27 35 36 38 rings 6 23 25 30 32 33 34 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009657A100000001 > 111.1441 > 66.126 > 10462385 53 15502370140937397641 11007060 377 18041268873923358677 13540713 5 18115601490178617981 14118638 360 18410006676328873374 14294032 229 18059012908199356366 14394314 77 18335420192836868724 15064986 266 18260835921193524570 15131766 46 15432892065723931285 19301679 30 18338245963643017903 19315958 150 18336267834116600265 4073 2 18333169479464422482 44802255 64 17561083631500943223 4938544 92 18343025506164756057 5104073 3 18334010580037042122 6086070 43 17203033158303741121 6691757 9 18343869905694830169 6698420 124 18126858097208508401 > 825.77 28.22 5.61 1.89 30.96 1.11 0.26 -19.42 -8.86 -11.16 -0.93 -1.96 1.42 -3.58 > 1764.821 > 465 > 2 5 10 $$$$