16193662 -OEChem-05092415283D 59 61 0 1 0 0 0 0 0999 V2000 -2.2132 3.6650 3.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -1.9032 -1.1186 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -4.3182 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -1.3879 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 0.4735 0.3727 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3457 -2.6285 1.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2153 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -0.3350 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -1.8223 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 1.7584 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 0.6868 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -2.7242 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 1.6229 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 1.4723 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 0.0592 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 0.7088 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 2.4864 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 0.6344 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 -1.1041 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 -3.4390 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -3.1293 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -1.5509 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -0.9039 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 0.5464 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 2.3612 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.5095 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 1.8279 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 1.3728 -3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 0.8940 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 1.6542 1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 2.2973 1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 0.0132 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -0.2452 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -2.1552 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -1.9854 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 2.2119 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.4905 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 1.2044 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -0.2744 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -3.7657 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -2.4448 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4653 1.3470 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.5483 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 1.1154 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -1.9214 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 3.2608 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -0.0429 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -2.7761 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -4.0488 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -2.4088 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 0.0840 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 2.3504 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 3.0321 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.2581 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 0.8497 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 0.4172 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 1.9319 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.2748 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 2.0000 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 46 1 0 0 0 0 18 26 2 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 24 30 2 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 58 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 M END > 16193662 > 1.6 > 2 91 88 81 109 89 19 102 79 57 1 99 67 9 82 92 41 84 94 4 24 25 105 93 35 110 65 117 53 118 27 5 104 87 26 106 6 113 77 90 76 21 59 31 15 85 17 70 29 16 54 40 38 75 47 100 48 71 3 116 115 83 119 69 32 62 121 66 46 30 12 107 72 14 80 28 55 86 44 103 7 96 43 18 64 33 112 8 34 42 22 23 51 36 78 56 45 101 68 120 10 60 37 74 39 49 50 52 73 61 111 63 20 11 114 13 97 58 98 95 108 > 39 1 -0.18 10 0.41 11 0.27 12 0.3 13 -0.14 15 0.03 16 0.12 17 -0.15 18 -0.15 19 0.07 2 -0.33 20 0.57 21 0.29 22 -0.14 23 0.62 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.57 30 -0.15 31 0.18 4 -0.57 45 0.37 46 0.15 47 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 7 -0.48 8 0.27 > 11 > 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 13 17 18 25 26 28 rings 6 15 16 24 27 30 31 rings 6 7 15 16 19 22 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7187E00000002 > 73.7078 > 35.543 > 10708813 3 18408037407958589462 11513181 2 17988642943665918326 11828532 37 17913484924954595151 12107698 1 17632289133992226280 12156800 1 14964510673821649894 12422481 6 17897729747856855613 12788726 201 18058463164753528641 133893 2 17823721688625171831 13965767 371 18050866415621077272 14068700 675 18269824475620992448 14840074 17 17822009826873409660 15297060 5 18201722885617631778 16112460 7 18189614016302005572 20511986 3 18341879835875038844 21133410 230 16535109844982547712 23559900 14 17417551153785123917 513202 73 17315055685799433618 57527452 28 18188204403180828146 6287921 2 18127411146455437474 > 617 10.84 4.33 2.8 0.04 2.57 1.23 -2.66 -1.54 0.4 -2.1 0.81 -1.82 -3.79 > 1271.109 > 356.6 > 2 5 10 $$$$