71479871 -OEChem-04262404483D 56 59 0 0 0 0 0 0 0999 V2000 2.8270 3.4751 -3.0195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7662 -1.8759 -2.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 0.9698 1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -2.9380 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -2.2142 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 -1.0034 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.4746 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 1.8631 -1.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 1.4433 -1.9889 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5402 -1.2630 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -0.5869 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 0.0084 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0165 -2.3127 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 -1.6518 -2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -0.0393 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 1.5011 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.7217 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 1.2626 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 0.0025 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 2.8217 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 0.7919 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 0.3793 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 2.5833 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 3.3628 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1120 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -1.8597 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 -0.3868 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -1.4965 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.1274 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -3.2398 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -1.8088 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1153 -0.3380 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7276 -1.6326 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -0.4550 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 0.3655 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0381 -0.1802 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 1.0177 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0958 -2.4636 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 -3.2810 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2397 -1.3154 -3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 -2.5978 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 0.1294 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -1.0175 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -0.3183 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 3.4334 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -0.5158 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 3.0235 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -1.3576 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 4.3902 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.1176 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -4.1276 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -3.5018 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -2.4365 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4635 -2.4803 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -1.8779 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -0.7864 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 21 2 0 0 0 0 8 29 1 0 0 0 0 9 22 1 0 0 0 0 9 29 2 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 71479871 > 1 > 11 99 22 34 27 87 121 41 95 88 58 63 89 119 82 19 67 97 28 2 114 65 113 43 33 4 37 18 122 56 60 108 46 57 74 1 44 49 120 125 98 59 24 136 3 91 66 55 117 45 106 48 53 52 107 13 20 78 23 94 35 51 79 17 80 10 132 92 115 111 134 124 131 6 126 93 61 116 39 123 128 101 40 104 84 71 77 21 31 38 47 12 15 112 90 73 68 86 69 30 83 109 29 36 32 85 9 62 14 137 110 127 135 8 5 7 81 64 100 42 26 76 75 70 102 105 25 118 130 16 54 50 103 96 129 133 72 > 37 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.28 16 0.08 17 -0.15 18 0.1 2 -0.56 20 -0.15 21 0.41 22 0.31 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 0.8 3 -0.36 30 0.28 31 0.28 4 -0.36 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.81 7 -0.6 8 -0.62 9 -0.62 > 9.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 7 8 21 cation 3 8 9 29 cation 6 16 17 18 20 23 24 rings 6 19 22 25 26 27 28 rings 6 2 6 10 11 13 14 rings 6 8 9 19 21 22 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0442B23F0000000B > 120.9046 > 61.076 > 10622 236 18263921038656367219 10674148 151 11169919386251974410 11069576 57 18336268959324347691 11443803 9 17630898299545311820 11475781 23 15140960685924785444 11497681 19 18269274552804805930 11607047 403 17702088378254524360 12166972 35 18409446994713572141 12342043 65 14835029203226786213 12758862 65 17131834317080757354 14068700 675 18410854326499830912 15183329 4 17531245041833095515 17134984 74 18041279949747930923 19303781 99 17631719600249443007 20028762 73 18202287965869602302 208703 8 18273213084273557159 21133410 171 16084428373984104130 21223535 225 17168142283327821293 23522609 53 17983052013676722393 23559900 14 17749974240016382856 23569914 152 16301729246385283507 2748736 6 11891321081132840967 312425 54 15266799736543457251 3388396 114 18117019842556124477 397830 11 14692572117893527923 4015057 19 17895212007530536089 4098825 35 17894915093042674881 42767 28 16878211018749043613 4366758 6 18045224001695718412 439807 62 18411421735462521079 50742298 180 16341709933302952271 5874358 3 18042113272852442618 59025328 239 17968099655849045084 59682541 52 17603299354342163191 6058803 2 18122648075380407208 6636735 143 14476957883893008859 6697151 62 17749111093255293872 86090 222 15266526009318543037 96874 4 18341047437032839563 > 596.43 21.49 3.96 2.64 29.16 1.1 0.96 -23.22 9.12 -2.8 -0.56 1.18 1.53 -6.99 > 1271.213 > 333.8 > 2 5 10 $$$$