20853747 -OEChem-05052407323D 52 54 0 0 0 0 0 0 0999 V2000 -4.9097 4.4130 0.4421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 -1.0452 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 0.3910 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -1.8465 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 3.3206 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -2.0184 0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -2.0225 0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 -0.6562 0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -2.1020 1.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -2.0904 1.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -1.8589 -1.8681 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -2.0062 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -1.9501 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -1.9636 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -1.9979 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -0.5669 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -0.6068 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 -1.9578 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 0.4313 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 0.1833 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 -0.0107 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 0.2149 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 1.4898 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 1.2958 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 2.0460 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 1.7294 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3657 1.2968 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5106 2.8112 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 2.5949 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0792 -1.5488 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 4.0310 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -2.4990 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -2.5976 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 -2.4430 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.5692 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -2.0911 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -1.5729 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -0.2383 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -0.5840 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 2.0155 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 1.7240 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 1.9666 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.8110 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -1.8186 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4325 1.1360 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5760 3.4282 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4516 -2.5757 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 -1.5555 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7839 -0.9489 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5594 3.5554 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 4.1756 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 5.0261 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 30 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 20853747 > 1.2 > 1 31 28 101 108 11 131 65 143 58 141 17 48 135 118 75 103 34 105 35 32 69 125 85 21 57 100 104 102 139 117 115 79 60 111 56 94 99 129 122 138 2 33 66 133 123 45 52 24 144 120 80 67 18 40 54 7 29 10 59 130 132 51 55 25 13 53 50 47 92 19 128 74 87 83 109 119 86 68 110 106 124 27 30 39 121 96 97 91 14 114 62 12 81 95 136 82 84 88 142 73 5 23 43 93 72 134 64 20 112 137 15 44 116 90 70 107 113 126 41 61 37 63 38 8 145 78 16 98 6 36 127 46 140 76 3 42 9 49 71 26 22 89 4 77 > 42 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.44 15 0.14 16 -0.14 17 0.57 18 0.72 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.57 30 0.28 31 0.28 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 5 -0.36 6 0.31 7 -0.73 8 -0.55 9 -0.42 > 10 > 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 15 rings 6 16 20 21 23 24 25 rings 6 19 22 26 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 013E33F300000001 > 86.4948 > 55.822 > 10554248 39 17417256416218480326 10673678 19 18201440251178916790 10883706 163 18187362095406622069 11007060 377 18335427863674203491 11386260 185 18201167547142213846 11578821 258 18192148197420938621 11991303 11 16988833995399036079 12047536 79 14129061430701132918 12539765 74 18202008690027034175 12821665 9 18412261749297807247 12857493 111 17903923606009276419 12895837 130 18340769350616124303 13782708 43 8718822072439067619 14202776 33 18131058339047716239 14565420 104 18113335280622963066 14930077 153 18272929453861327375 15840311 113 18334297526395990382 16096371 109 16298383527085622466 16994733 274 18411132533101199515 17686467 74 18114183060692140035 20058555 10 18411702049843819017 20691028 202 18409728439430293656 21298829 104 18335987544951907116 21344244 181 12391515304170029724 21424621 283 18334014969277892899 21585481 151 10881396517773146464 21641784 216 16271932553912283410 23191077 185 18411689976632922459 24771293 8 18333733528444227261 2748736 6 18408601465955706752 2838139 119 18341609296137985366 3418910 222 18412269467354356569 3918712 181 18335414651801412433 4169191 19 18335137613572956437 44249763 50 17631999966576016226 445580 167 18342729737505573895 5104073 3 15647638759428600715 5109719 28 18339372932209805120 5372103 7 16557885980081964976 6898599 12 18200592617655228302 > 586.47 26.03 4.6 1.25 0.58 4.84 0.18 22.59 2.07 -1.37 0.28 -1.13 -0.39 -2.24 > 1243.31 > 327.9 > 2 5 10 $$$$