69689711 -OEChem-03292410583D 72 76 0 0 0 0 0 0 0999 V2000 6.7122 -0.7344 -1.4978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 -0.0276 2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -2.7210 3.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 1.2926 1.2135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -3.6533 -1.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.8788 -2.8515 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3392 -2.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -4.1051 -3.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 1.6842 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 0.7139 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.8089 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 1.0152 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 1.1499 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.2484 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 3.0573 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -0.4653 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 1.6900 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 4.0029 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 3.3523 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -1.3886 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -0.9070 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 0.5373 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 5.2438 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 4.5929 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -2.7615 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 -2.2638 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 5.5387 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -1.0130 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -3.1759 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 0.4463 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -0.4396 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -0.6215 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -1.5074 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -3.1636 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 0.2470 2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -1.5984 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -2.7979 4.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -3.7369 -4.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 0.7085 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -0.2694 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 0.8485 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 2.5148 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 1.2474 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 1.4995 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 2.0749 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 0.3675 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 2.2943 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 3.2603 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 2.0380 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 2.5449 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 3.7999 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 2.6602 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 5.9802 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 4.8190 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 6.5035 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -4.2349 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 1.2082 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -0.3800 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -2.2681 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 0.7759 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 0.4802 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 0.3658 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 -0.5622 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7831 1.1757 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -2.4361 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 -3.1661 4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 -1.8091 4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -3.4957 3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -5.0771 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -3.0596 -4.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -3.2571 -5.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -4.6296 -5.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 35 1 0 0 0 0 3 26 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 25 1 0 0 0 0 5 34 2 0 0 0 0 6 28 2 0 0 0 0 6 34 1 0 0 0 0 7 28 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 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 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 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 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 69689711 > 1 > 1 6 8 10 4 9 7 3 5 2 > 48 1 -0.18 12 0.14 13 0.27 14 0.27 15 -0.14 16 -0.14 17 0.41 18 -0.15 19 -0.15 2 -0.36 21 0.08 22 -0.14 23 -0.15 24 -0.15 25 0.31 26 0.08 27 -0.15 28 0.41 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 0.72 35 0.28 36 -0.15 37 0.28 38 0.37 4 -0.81 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.4 61 0.4 65 0.15 69 0.4 7 -0.9 8 -0.87 9 0.14 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 7 donor 1 8 donor 4 5 6 8 34 cation 6 15 18 19 23 24 27 rings 6 16 20 21 25 26 29 rings 6 22 30 31 32 33 36 rings 6 4 9 10 11 13 14 rings 6 5 6 20 25 28 34 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 29 > 0427616F00000001 > 218.9872 > 55.859 > 10032420 55 16175994426491900033 10305334 12 17467896485751226994 10462674 125 16981487226617306382 107951 10 17973719173536143616 10928967 22 18201715202596371666 11552529 35 16627989818623686266 11607047 403 17319017127236645377 12156800 1 17101190734967393513 12160290 23 17973969969572612680 12597179 24 17905882578825719973 12633046 712 17679029446134661691 12788726 201 18045187540952769553 13690498 29 18336838533108765508 14114206 34 17968637402897164786 14279260 333 18117556216359531714 14856354 85 18114756983701648538 15775530 1 17834979472429025317 16991981 162 14708302800519257990 19315092 285 16406719782060043186 20505436 4 16684324525317462187 21133410 230 17758708575492611211 21133665 82 17546429096040473082 21716022 299 16156839151487612623 22440779 20 18261688038067550032 23419403 2 17480606853433078625 3298306 158 17763728906956645564 513202 73 18262242114396419810 5223283 242 17329934499709891167 > 747.25 9.22 6.93 4.14 23.18 5.54 -1.99 -2.23 5.07 -7.72 -5.1 -1.75 -5.4 2.19 > 1628.038 > 406.1 > 2 5 10 $$$$