25162188 -OEChem-04262422493D 63 66 0 0 0 0 0 0 0999 V2000 0.5022 -3.1278 1.2564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -0.6635 -2.5775 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 3.2338 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -0.4914 -3.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -0.9093 -2.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -1.3833 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 0.3728 0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 2.2216 0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -1.9181 -1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 2.4967 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.3811 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 2.6883 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 0.1032 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 1.3667 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -0.8649 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -0.7657 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 2.6204 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 2.2381 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -0.3095 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.1303 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 1.1096 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -0.2177 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6970 -1.0386 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 3.0062 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 0.7492 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0525 -0.5823 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 2.6459 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 1.5174 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -2.0597 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -1.7892 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -2.4735 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -1.9327 2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -2.6171 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -2.3467 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 -1.1295 2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 3.4302 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.7276 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 1.1517 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 3.3976 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 3.1275 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -0.6205 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.3278 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 0.9901 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 1.6068 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -1.6988 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 -1.1694 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 1.7339 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -0.0381 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 -1.4853 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 0.4817 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 0.1337 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4679 -1.3221 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 3.8906 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 -0.5117 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 3.2432 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 1.2514 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -2.0627 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -2.7028 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -1.7403 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -2.4536 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7890 -0.8176 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3165 -0.2996 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 -2.0362 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 17 2 0 0 0 0 6 30 1 0 0 0 0 6 35 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 47 1 0 0 0 0 9 29 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 25162188 > 1.6 > 1 43 80 89 135 113 58 81 40 76 22 41 52 116 117 44 46 77 133 36 130 73 123 86 61 127 100 132 66 120 105 83 60 124 20 13 47 27 97 54 71 88 126 37 122 79 99 96 31 23 98 38 45 85 118 102 30 82 90 70 112 32 33 55 94 108 17 74 121 103 53 8 48 106 125 101 65 34 51 95 84 110 91 78 64 134 50 21 69 57 63 10 7 59 67 49 56 62 111 42 28 115 128 6 29 68 119 26 24 104 114 12 129 131 107 11 35 4 16 72 87 39 75 19 25 3 109 14 15 18 5 93 2 92 9 > 47 1 -0.18 10 0.3 13 0.27 14 0.27 15 0.41 16 -0.14 17 0.54 18 0.09 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 0.28 4 -0.65 47 0.37 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.42 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.81 8 -0.73 9 -0.76 > 10.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 donor 6 16 19 20 22 23 26 rings 6 18 21 24 25 27 28 rings 6 29 30 31 32 33 34 rings 6 7 10 11 12 13 14 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017FF1CC00000001 > 85.4827 > 55.841 > 10369192 42 13190634797834761760 10577160 103 18270677688919447120 11578080 2 17172623798734243221 12156800 1 17321604466979482809 13008946 113 17326896176006408397 14040222 220 18336557126482644270 14114206 34 18264469733481542084 14114211 68 17678714801378796663 14279260 333 18339078178070499214 14395042 70 14901178911415045249 14931854 50 18267005194293656293 15160629 131 17916566684280143639 15183329 4 17095242528123829050 15406563 228 17822583785002259972 18603816 31 16917075438691388142 19315092 285 15337119117891875061 20764821 26 18410001135472590347 21133410 32 17459486613852901968 23428019 142 18333168358457015146 23536364 44 18409169909325027474 25019877 29 13913188733378220257 3383291 50 18060129930144768359 354706 35 17111247246214178317 395649 100 18410577263530439558 4058900 60 17755861918540543305 469060 322 16443358559087888955 484985 159 18410862066305055571 508706 21 18339629122745854834 70634741 139 18262529190786255844 > 687.58 16.31 3.96 2.7 35.21 0.68 -1.52 -4.64 -6.02 -4.4 2.05 -2.63 -0.3 1.41 > 1449.41 > 386.6 > 2 5 10 $$$$