57319745 -OEChem-04252402083D 63 66 0 1 0 0 0 0 0999 V2000 0.0896 -0.2894 2.0443 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -4.4144 2.1668 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 3.2602 -0.7544 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -2.6483 -1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -2.5403 -1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -0.3225 -2.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -2.1197 -1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1264 0.6091 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.7204 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -1.3973 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 1.6146 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -0.4110 0.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 1.9288 -1.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 -0.6633 0.9457 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -0.5493 -0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 2.0940 0.4134 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 4.4059 0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -2.3887 0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2167 -1.9005 1.2330 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1398 -2.3413 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -1.0877 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -0.3233 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 -0.0141 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -3.8060 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 0.3295 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 2.1422 -0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6149 -1.2407 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -1.3757 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 1.6049 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 2.3953 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 0.1143 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -0.2704 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 3.6842 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 1.1390 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 1.5817 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 3.2495 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 0.2170 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3370 1.4545 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -2.6698 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -0.6314 2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 1.0350 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 -0.7055 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -4.3985 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 3.2286 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 2.0338 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 1.8761 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 1.8545 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 2.6240 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8582 2.3902 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 2.3779 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 3.4883 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 4.3764 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 4.2013 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -2.6893 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 -0.1240 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 1.0274 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8055 -0.3383 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 -0.4284 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 4.4428 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 5.2781 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0147 2.0275 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2359 2.1158 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3909 1.1883 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 24 2 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 54 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 15 1 0 0 0 0 8 37 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 10 42 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 30 1 0 0 0 0 12 25 2 0 0 0 0 12 31 1 0 0 0 0 13 26 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 31 2 0 0 0 0 14 55 1 0 0 0 0 15 32 2 3 0 0 0 16 34 1 0 0 0 0 16 36 2 0 0 0 0 17 36 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 33 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 32 34 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 35 56 1 0 0 0 0 37 38 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > 57319745 > 1.2 > 1 13 44 40 27 37 7 45 4 35 14 23 20 36 39 41 29 22 25 24 26 10 34 8 12 43 30 15 33 18 2 3 32 17 38 16 6 19 31 9 42 21 5 28 11 > 45 1 -0.45 10 -0.65 11 -0.79 12 -0.66 13 -0.99 14 -0.85 15 -0.51 16 -0.57 17 -0.88 18 0.33 19 0.44 2 -0.38 20 0.58 21 0.12 22 -0.12 23 0.37 24 0.27 25 0.49 26 0.64 27 0.71 28 0.63 29 0.06 3 -0.08 30 0.37 31 0.6 32 0.54 34 0.14 35 -0.11 36 0.46 37 0.28 4 -0.57 42 0.37 43 0.06 49 0.36 5 -0.65 50 0.36 54 0.5 55 0.4 56 0.15 59 0.4 6 -0.57 60 0.4 7 -0.57 8 -0.22 9 -0.39 > 11.2 > 19 1 10 donor 1 13 cation 1 13 donor 1 14 donor 1 15 acceptor 1 17 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 11 12 25 cation 3 12 14 31 cation 3 16 17 36 cation 3 5 6 27 anion 4 9 18 19 20 rings 5 3 16 34 35 36 rings 6 1 9 19 21 22 23 rings 6 11 12 25 26 29 31 rings > 38 > 1 > 2 > 0 > 1 > 0 > 1 > 8 > 036AA14100000001 > 96.1151 > 96.902 > 10165383 225 17918270944503734947 11578080 2 18339099120346346358 12107183 9 18188476988076780114 13402501 40 18412541032986907945 14725015 67 18336818719660160497 14955137 171 13406787806072504722 15604295 49 18055626460253608096 15876981 60 17898852615057604799 15968369 153 17984700279588580725 15975801 100 17749954350112649212 16090146 7 16806438300617025579 18393751 57 18261398836776853139 18608769 82 18272085020430833659 19611394 137 18043819904067066675 20715895 44 18272089426518685618 21133410 90 17560235959328421160 21859007 373 18130215078207312616 24771293 8 18342459223918288093 2838139 119 18272640260511724700 3493558 16 18409452526810875156 3610482 184 18115316703765466084 392239 28 18261683661796100707 4098825 35 18059575728739028571 4144715 1 18334863844437630842 4197921 191 18114179757377265628 46194498 28 17988087664898101375 508706 21 18339092570004287372 6700243 42 17551549907446837894 7808743 9 18411975871415115867 > 719.4 16.38 4.99 1.72 5.18 0.02 0.23 11.4 -1.44 3.66 -0.98 -1.1 -1.1 -0.05 > 1495.337 > 413.8 > 2 5 10 $$$$