25086304 -OEChem-03282407473D 64 68 0 1 0 0 0 0 0999 V2000 -2.2796 -4.5705 1.3289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.3859 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 0.8403 -0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 0.6400 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -1.9156 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -1.8931 -1.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 0.6713 0.7350 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2479 1.1405 -0.6262 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6682 1.0805 -0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0471 -0.1234 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 1.4790 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 1.8151 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 2.2949 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6543 2.0638 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 1.9382 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.5189 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.5998 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -0.6136 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -0.3747 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 1.7476 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 0.1558 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 3.0772 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 0.9612 2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 3.1527 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 2.2288 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 0.5556 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -2.6661 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -2.4722 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -4.0811 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -3.8069 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -4.6304 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 0.1085 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 0.2848 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6476 0.9072 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6663 -0.5141 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.9458 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 0.8643 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 2.5327 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 2.3657 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 3.1786 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 2.5957 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3700 2.8515 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 2.8305 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 1.6944 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 1.0976 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 0.2755 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 1.4079 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -1.0205 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 -1.0038 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 1.8777 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 1.4819 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 0.7326 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 -0.7107 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 3.3353 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 3.8606 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 0.3129 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 1.2436 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 2.9956 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 4.1855 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 1.9755 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 2.7841 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.8060 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -4.7018 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -5.7074 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 26 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 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 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 64 1 0 0 0 0 M END > 25086304 > 1.2 > 1 27 66 83 26 56 37 90 21 20 39 91 78 77 65 49 36 9 94 58 51 43 14 47 86 8 82 41 19 52 60 61 92 33 22 38 16 24 28 88 73 40 48 35 71 11 69 17 15 80 67 70 13 3 68 25 23 10 7 31 50 30 57 79 5 44 87 45 62 89 42 74 75 84 4 29 12 6 32 76 72 54 63 46 55 64 18 85 93 53 81 2 34 59 > 28 1 -0.14 12 -0.29 14 -0.29 15 0.27 16 0.45 17 -0.33 18 0.14 19 0.3 2 -0.57 20 0.3 26 0.72 27 0.14 28 -0.18 29 -0.11 3 -0.9 30 0.14 31 -0.15 39 0.15 4 -0.66 42 0.15 45 0.36 5 0.33 6 -0.57 62 0.15 63 0.15 64 0.15 7 0.14 9 0.14 > 9.2 > 7 1 2 acceptor 1 3 cation 1 3 donor 3 5 6 27 cation 5 5 6 17 18 27 rings 6 5 27 28 29 30 31 rings 7 7 8 9 10 11 12 14 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 017EC96000000001 > 79.6834 > 35.636 > 10074138 170 18115578399948884563 11070050 100 18271515425503668256 11719270 70 18335416842539993621 12107183 9 18260539040158892154 12422481 6 17749104487246855079 12788726 201 17756145949196251546 13692114 37 18340198678570383263 13726171 33 18051702341275771864 14068700 686 18261957336970511325 144659 39 17968094248326412193 14790565 3 18411984671824230189 15183329 4 8070027779034390541 16728300 4 17244115169657543954 16994733 274 16199856315558103042 17913733 40 18336819806449715061 19319366 153 18341888559491505647 1979834 28 18188218610869736685 21033648 29 18129933616004344104 21049683 118 18265877203091246578 22149856 69 18265922210792201393 23559900 14 17901104123393242581 376196 1 18412832390636439531 4340502 62 18411981334412906965 57527585 21 15982885391445986696 653340 110 18123190361960778114 9777508 108 18267868478562353802 > 614.04 15.58 5.56 1.58 14.02 8.29 0.32 -17.3 2.96 -0.39 0.83 -1.34 -0.57 1.33 > 1307.187 > 343.6 > 2 5 10 $$$$