67374982 -OEChem-03292411133D 39 41 0 1 0 0 0 0 0999 V2000 -4.0340 -1.3097 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.2365 -0.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -0.3426 0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 0.6487 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 0.7345 1.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -1.1789 -0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6384 1.0156 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -1.6304 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -0.1926 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 1.1436 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 1.5559 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -1.8417 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 1.5364 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 2.4958 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 2.9274 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -1.2340 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 3.3981 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -1.4780 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -2.3214 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -2.4581 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 -1.7049 2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -1.4802 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 0.6133 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -2.7150 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -1.1448 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -1.5450 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 -2.9328 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -1.5605 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 2.4719 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 2.8568 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 3.6344 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -1.1594 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 4.4662 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -1.5195 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -3.1229 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -3.3497 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 -1.4397 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -1.1801 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -2.7872 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 67374982 > 0.8 > 1 8 92 96 34 73 100 45 103 22 47 64 98 54 18 59 14 89 72 30 60 10 65 57 69 24 97 82 81 91 12 48 28 38 75 25 83 31 2 94 49 85 62 74 9 80 67 6 86 104 52 20 41 76 88 37 58 87 29 17 68 99 15 77 39 61 55 78 70 23 19 79 16 7 27 21 42 71 33 11 56 53 102 84 93 44 4 43 95 40 46 63 66 3 51 5 32 36 13 101 35 90 26 50 > 29 1 -0.56 10 0.41 11 0.36 13 0.14 14 -0.15 15 -0.15 16 -0.11 17 -0.15 18 -0.18 19 -0.15 2 -0.87 20 -0.15 21 0.28 23 0.4 29 0.15 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.71 6 0.37 7 -0.05 8 0.28 9 -0.2 > 5 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 4 acceptor 1 5 acceptor 5 3 5 7 9 13 rings 6 3 9 16 18 19 20 rings 6 4 10 11 14 15 17 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04040F8600000001 > 59.8398 > 40.706 > 10616163 171 18270953558087610388 1100329 8 16393525062574036967 11135609 12 18334584507863646312 11578080 2 17058335225049882313 11595378 159 12031203105574267101 117890 22 18272086080528126686 12363563 72 18260546770630220867 12553582 1 18265904725025381367 12596599 1 17560808757435792135 12633257 1 17561092379801068171 13140716 1 18269275677199384248 13544653 18 18336823177719467597 14223421 5 18271230643607926164 14363568 33 18049459319963054752 14790565 3 17690562304902680404 15422964 175 18336550498930815377 17357779 13 18335975432832538807 19141452 34 18201433650024763773 20600515 1 17531229686855910565 20645477 70 17975114742034297525 221490 88 18270115709121790326 23557571 272 18261379023454594836 23559900 14 18198323092943859736 2748010 2 18342165631757401124 3380486 145 18271237313861039245 4921388 177 17896608292739244237 7987 15 18270131118842086166 81228 2 18335417916197843733 8809292 202 18124872361522122548 9709674 26 18127678349540095252 > 406.38 8.06 3.69 1.52 0.22 1.9 -0.78 -6.6 -2.05 0.81 0.56 1.72 -0.96 1.98 > 875.826 > 224.8 > 2 5 10 $$$$