3106750 -OEChem-04252406163D 57 61 0 0 0 0 0 0 0999 V2000 -5.3427 1.6717 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 1.4157 -1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5215 0.8020 -2.9746 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5325 0.5533 -2.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 2.3079 2.2749 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5754 1.8410 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 -0.3562 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -2.5543 0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 -0.6444 0.4576 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -0.5389 -0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 0.7663 -1.9771 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8263 1.7690 1.3697 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0492 -0.8886 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -2.2616 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -1.3902 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -1.1726 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -0.3047 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -1.1721 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -3.1182 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -2.5542 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -0.0783 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -2.0556 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -0.7498 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 0.1330 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -1.8440 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 0.7002 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5464 0.9508 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8171 0.4328 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 0.4952 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3191 0.9752 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0874 1.1542 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 1.0513 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 -0.2635 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6888 1.2128 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4572 1.3918 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8905 0.9712 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2579 1.4212 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8633 -0.3435 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5731 0.2738 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 0.6297 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 0.7690 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 -4.1934 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 -3.2163 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 0.6208 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.9130 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 -1.3278 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 0.9998 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -2.5396 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 -1.2278 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4702 1.1328 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9253 -0.7468 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3470 1.2436 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9002 1.5539 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 1.4380 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3243 1.6063 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3946 -0.8866 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6570 0.2112 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 29 2 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 23 1 0 0 0 0 10 29 1 0 0 0 0 10 49 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 31 50 1 0 0 0 0 32 36 2 0 0 0 0 33 38 1 0 0 0 0 33 51 1 0 0 0 0 34 37 1 0 0 0 0 34 52 1 0 0 0 0 35 37 2 0 0 0 0 35 53 1 0 0 0 0 36 39 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 39 2 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 M CHG 4 3 -1 5 -1 11 1 12 1 M END > 3106750 > 1 > 1 12 24 13 4 8 16 25 18 11 9 14 5 3 15 17 23 10 6 21 19 20 2 26 22 7 > 57 1 -0.57 10 -0.55 11 0.91 12 0.91 13 -0.15 14 0.23 15 0.13 16 0.05 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 0.09 29 0.54 3 -0.52 30 0.13 31 -0.15 32 0.13 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.52 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.37 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.52 7 0.03 8 -0.57 9 -0.55 > 9 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 9 donor 3 7 8 15 cation 5 7 8 13 14 15 rings 6 13 14 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 27 30 31 34 35 37 rings 6 28 32 33 36 38 39 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 002F67BE00000001 > 143.0529 > 86.55 > 10 15 17458067050036940587 10533779 47 15574705869037003456 10930396 42 16226048895331265119 11061554 47 18337387240370404056 11409948 35 18263083229131574006 11410812 94 15841282445752871617 11456790 92 16081089289966042796 12013929 2 18271814506611829470 12098696 120 18186809058242500654 12522641 33 17632300047024311774 12559415 43 18334568045017474941 12758862 11 18201721781625718928 12838862 33 18334002900218928029 13530399 1 17604723286989626356 13947947 74 18341898472460810065 14344974 52 17989486346946863571 150020 25 18131354133398002834 15461852 350 16343982511893542061 1577012 14 18333165072517390083 16087824 20 18334016060289139869 1754911 235 17846498131855126973 1818759 1 9799692614432035041 19302320 297 17167868590746967908 19315958 150 18041282084404822258 20156587 128 15697728004249098355 2026 5 8358273539632441184 21362857 166 12678917735968094404 21792934 111 17846777413517151032 21867018 265 16415473883524303597 21895431 317 10447657859950732340 23524908 199 17988934328149883158 23576562 1 17702652410438846405 3991529 128 17968105221794032968 44280117 145 18127692840512520839 4760202 170 17632293506511611568 5028188 123 17275101722764400133 54039377 194 9871750187011035475 5470011 282 13830122910342026611 57303763 39 12974187210770781128 636775 8 11887953272247131941 6673363 416 18131070425550430097 > 737.5 43.62 2.42 1.66 12.14 1.42 0.55 -31.46 3.78 -1.2 -0.9 -1.2 -0.96 1.81 > 1656.125 > 387.8 > 2 5 10 $$$$