46903291 -OEChem-04262415213D 78 82 0 1 0 0 0 0 0999 V2000 -8.3200 2.5636 -0.6872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -1.1986 0.4523 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 0.5526 -1.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -1.4173 2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -4.6338 0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -0.4794 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.4837 0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -2.2832 0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 -1.3426 -1.1092 N 0 0 2 0 0 0 0 0 0 0 0 0 4.1908 -0.3428 -0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -1.8357 -1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3905 -0.5010 -1.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5976 -2.1420 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 -0.2414 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -3.4577 0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1315 -1.8528 -3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -0.2171 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -1.3315 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 1.1373 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 1.8539 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 1.6696 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 1.8375 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 1.9931 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 0.8829 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -4.2817 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.0296 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -1.9224 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.5893 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 1.8598 2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 3.1935 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 2.4998 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 1.2140 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 -0.1378 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 2.3592 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 3.5402 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 2.6778 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 2.5634 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 -0.6858 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 1.2455 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1210 0.1495 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 2.0809 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9777 1.5329 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -2.6556 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.5667 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -3.0844 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -1.3649 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -0.1000 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.6999 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -4.0853 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -2.8001 -3.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -1.7549 -3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -1.0456 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 2.5369 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 2.2002 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -5.2086 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -3.7652 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -2.4831 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -3.9162 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -2.4155 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -1.1501 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 -2.3910 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -2.7090 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -1.9689 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -2.3102 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9760 -1.4046 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 1.6176 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 3.9671 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 2.7734 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 0.4609 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 2.5006 4.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 4.5837 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 3.0709 3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 2.8538 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -5.1720 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -1.7599 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 1.6938 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0743 -0.2913 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 3.1570 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 74 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 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 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 29 2 0 0 0 0 22 24 1 0 0 0 0 22 30 2 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 36 1 0 0 0 0 31 68 1 0 0 0 0 32 37 1 0 0 0 0 32 69 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 41 78 1 0 0 0 0 M END > 46903291 > 1 > 1 85 95 18 35 16 69 89 72 98 47 36 91 101 103 90 86 62 25 46 67 19 8 78 32 45 42 44 52 28 68 39 75 54 10 77 50 23 70 14 97 93 102 27 20 43 96 76 79 55 37 100 53 63 40 24 41 61 64 15 30 88 60 56 71 87 81 57 83 94 73 17 66 13 9 12 92 5 33 84 38 59 22 65 7 49 29 31 80 82 99 26 74 4 48 34 3 11 51 6 58 2 21 > 51 1 -0.18 10 0.05 12 0.28 13 0.3 14 0.36 15 0.3 17 -0.24 18 0.71 19 -0.05 2 1.45 20 0.42 21 0.05 23 -0.14 24 -0.15 25 0.28 27 0.36 28 0.26 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.01 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.18 5 -0.68 6 -0.65 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 9 -0.85 > 7.2 > 11 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 10 17 19 22 24 rings 6 21 23 29 31 34 36 rings 6 22 24 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBAFFB00000001 > 113.0225 > 55.932 > 10190206 1 17987259840133170936 11093857 51 16845853485942552911 11578080 2 18260270746441879379 12128747 34 18335138692358580419 12156800 1 17042956450575240276 12788726 201 17845673516084583480 13583140 156 18271246131798280227 13636023 51 18261954038429528173 14068700 675 17906725908512844538 14790565 3 18262523731139115364 15406563 42 17968385644777861403 15781502 593 17896033420194168739 17909252 39 13624631776355301977 19319366 153 18411975880174082710 21927370 108 17756694244796028530 22393880 68 17845365717042085013 27425 322 16733834227835057992 3411729 13 18410857646451372695 4058900 60 18334305287391149688 508180 173 17631176479479246016 513532 50 16845280631894604129 5265222 85 18046636864882343925 5776283 40 17909834575856246840 6086070 43 17346311648517747149 > 825.77 14.88 4.9 2.53 24.7 2.7 0.55 -10.66 -6.48 -4.05 1.48 -1.31 -0.1 -2.01 > 1760.821 > 462.8 > 2 5 10 $$$$