16759686 -OEChem-04252401513D 64 68 0 1 0 0 0 0 0999 V2000 -2.9967 0.6318 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.2809 -1.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 3.1996 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 0.5714 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 4.1455 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -4.1850 0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -0.3448 -0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -0.0887 -0.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 -0.6171 2.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 1.0353 -1.4231 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6331 0.2861 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.1024 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 1.6691 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 2.3519 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 2.6375 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.6340 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 1.2414 -2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 1.0101 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.9929 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -1.4336 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 1.4092 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -2.0604 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -1.8793 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 0.4327 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 -3.5596 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -3.1202 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -2.9392 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.3575 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5188 0.0138 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 -4.6927 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 2.7658 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -0.2369 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6090 -0.4675 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0002 -0.7352 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5454 -0.6000 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3131 -1.1256 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8569 -0.9912 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 -1.2552 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9238 4.5982 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 3.6636 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -1.6843 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 0.3215 -3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 1.5477 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 2.0093 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 3.0412 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 0.9003 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -1.7270 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -1.4035 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -3.5942 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -3.2710 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 2.8657 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 -5.2573 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -5.3900 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7129 2.6001 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 2.1804 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -0.1533 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 -0.3962 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6292 -1.3358 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 -4.9491 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5710 -1.0884 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2608 -1.5607 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 4.4715 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 4.0589 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 5.6620 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 24 2 0 0 0 0 5 31 1 0 0 0 0 5 39 1 0 0 0 0 6 30 1 0 0 0 0 6 59 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 29 2 0 0 0 0 8 33 1 0 0 0 0 9 32 2 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 28 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 32 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 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 36 38 1 0 0 0 0 36 58 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > 16759686 > 1 > 1 62 55 46 34 71 66 45 72 41 59 40 70 42 64 38 68 39 44 22 11 14 73 35 52 57 5 32 47 7 21 51 31 54 53 67 60 26 69 24 13 65 63 15 48 49 18 43 29 58 20 33 27 25 12 37 16 61 10 56 36 17 50 9 8 4 23 30 3 6 19 2 28 > 52 1 -0.43 10 0.4 11 0.01 12 0.49 14 0.49 15 -0.14 16 -0.05 18 0.1 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 -0.14 26 -0.15 27 -0.15 28 -0.29 29 0.4 3 -0.57 30 0.42 31 0.42 32 0.16 33 0.31 34 0.31 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.68 60 0.15 61 0.15 7 -0.3 8 -0.62 9 -0.62 > 8.4 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 cation 1 8 acceptor 1 9 acceptor 6 10 11 12 13 14 15 rings 6 20 22 23 25 26 27 rings 6 33 34 35 36 37 38 rings 6 7 11 13 16 18 19 rings 6 8 9 29 32 33 34 rings > 39 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 00FFBB8600000001 > 135.5365 > 71.119 > 10 15 18262794198326091024 10050765 1 18339638932683962468 10533779 47 18261128378849972355 11411753 29 18337105658072317308 11411753 3 18042108891589927924 117089 54 17975138634690913306 12120059 9 17895184559053819923 12522641 24 17988923405921299336 131258 43 17969808318656625542 13540713 4 18188759553574549460 13751561 76 18187364355080808738 13782708 43 18260831440988948319 13811026 1 18259702294360733379 14118638 360 18342183271083103953 14347424 109 18343867701331712763 15131766 46 17986660666024713664 15198563 99 16298386804457348055 15347591 1 18339358557118672276 15392192 104 18266740362288921538 15510800 12 18040715844384697851 1577012 14 17632863044907466629 16067689 302 18411704254354097014 16990366 60 18117550722958761530 18393751 57 18121771992837355240 19315958 150 18337392746407389667 19841028 212 18408603652205142555 20505436 4 17702664509773397316 21130935 74 18410579479132197259 21307412 95 17313398816281772555 21987483 16 18341050830584654131 22311459 1 18267020737892122172 23559900 14 17313401044926193645 25269216 80 13190926233178229905 4516262 110 18200025278651431428 474113 269 18341045234589952975 5104073 3 18341051804924909136 54039377 194 18264776459304657334 5718773 13 18335423409344925223 57527293 21 18060133249906536007 58083652 198 18272924999753550141 58902169 19 11674871230051240457 9962374 69 18341886377595865366 > 752.44 26.51 5.03 1.73 30.66 0.74 -0.19 12.15 9.98 -20.03 1.13 1.71 -0.17 3.07 > 1664.398 > 399.8 > 2 5 10 $$$$