105068 -OEChem-04242417113D 58 58 0 1 0 0 0 0 0999 V2000 3.5729 -2.0579 0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -3.3817 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -3.4063 -1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 3.0747 -1.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 -4.0439 -1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 2.6693 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 2.6321 -0.8911 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9065 2.1206 -1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -0.6613 1.6391 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3609 -1.4307 -1.8037 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4603 0.1399 -2.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 4.0768 1.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.6605 0.9959 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3444 -0.4400 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 0.2002 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -1.0687 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 0.0477 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 1.3643 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.3777 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -1.2974 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -0.1455 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 2.1652 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -2.1296 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -1.8930 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -1.6838 -1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3564 0.3458 -1.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2870 3.3982 0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7440 -3.1610 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 3.0006 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 1.8485 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -0.2871 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 0.5855 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -1.1231 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 1.1200 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -0.3342 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 2.0526 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 1.0534 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 1.3349 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -0.4164 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -2.0794 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -1.2088 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 0.3820 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 2.4847 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 1.4988 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -2.6705 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -1.1001 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -0.2329 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 4.1000 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -2.3934 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -0.4439 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 -1.6120 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -3.9767 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -0.8432 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 0.3454 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 4.3563 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 4.9391 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -4.3603 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 2.8241 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 49 1 0 0 0 0 2 23 1 0 0 0 0 2 52 1 0 0 0 0 3 28 1 0 0 0 0 3 57 1 0 0 0 0 4 29 1 0 0 0 0 4 58 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 30 1 0 0 0 0 8 30 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 24 2 0 0 0 0 10 25 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 26 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 27 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 105068 > 1.2 > 1 9 39 55 27 53 10 61 29 50 46 93 40 75 78 94 60 91 72 54 37 69 4 88 81 49 33 76 13 44 77 3 90 57 30 45 41 21 42 58 24 15 16 92 32 65 48 31 28 62 47 25 68 35 87 19 56 64 71 63 36 17 95 84 83 74 12 80 14 70 51 79 66 26 11 86 8 20 34 59 85 38 67 52 18 7 43 2 89 82 22 73 5 6 23 > 39 1 -0.68 10 -0.99 11 -0.99 12 -0.99 13 0.28 14 0.49 15 -0.14 16 -0.14 18 0.14 19 0.21 2 -0.53 20 0.14 23 0.08 24 0.21 25 0.33 26 0.16 27 0.33 28 0.66 29 0.66 3 -0.65 30 0.91 38 0.15 4 -0.65 45 0.15 49 0.4 5 -0.57 50 0.36 51 0.36 52 0.45 53 0.36 54 0.36 55 0.36 56 0.36 57 0.5 58 0.5 6 -0.57 7 -0.9 8 -0.9 9 -0.21 > 13 > 19 1 1 acceptor 1 1 donor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 3 5 28 anion 3 4 6 29 anion 3 7 8 30 anion 6 9 15 16 19 23 24 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 00019A6C00000001 > 52.9946 > 96.6 > 10928967 22 12606035473474803340 12788726 201 18339076103009983939 13257819 37 18200590298809984623 13690498 29 18129667542173799070 14187579 7 18267022937173483136 14251757 5 18271801350356576127 14790565 3 18187649042034153832 15021287 119 17608073283295050466 15950262 2 16228832721170681717 16991981 162 18199489751811130856 20693207 138 17346032393944286994 21033650 10 18412828001722467986 22620623 9 18131060563055109763 22849339 104 18131066030701237471 249057 3 18192998119781770706 25147074 1 18045475570102601562 255183 451 17552345993053049711 312425 83 18270697415223780534 3388396 114 17758406549229706556 340366 18 18123747548506204522 3552219 110 16157406507892993810 46194498 28 17559671944602391864 6034566 193 17822017488251150716 633830 44 17822292328047059530 7237137 82 18413383246304151785 > 550.51 13.39 5.1 2.19 18.51 0.55 -0.37 9.36 -7.04 -8.96 -1.25 0.76 -0.54 -3.64 > 1120.78 > 316.9 > 2 5 10 $$$$