60190417 -OEChem-04252402313D 59 63 0 1 0 0 0 0 0999 V2000 3.7451 -4.0548 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -4.4845 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 5.0377 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1794 1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.9186 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 0.1578 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 -0.0563 -1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -0.9477 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.3273 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -0.7905 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -0.1089 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -2.3986 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.7785 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -2.2497 -0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2376 1.2846 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -0.1069 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 1.4221 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -2.8028 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -4.0567 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 2.4587 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.1150 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 0.4072 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 2.6661 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 3.7086 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -4.7881 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 3.8088 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 1.7602 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -0.4523 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 2.2060 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 1.2661 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 5.0739 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -1.0635 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 0.4481 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.3742 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -1.7162 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -2.4428 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -3.0133 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -2.4609 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 0.3912 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -1.1757 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -2.9433 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -2.1594 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 2.4188 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -0.0303 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -1.1105 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 0.6140 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 2.6879 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 4.6072 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -5.6571 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -5.1463 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -4.1387 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -4.3937 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 2.4753 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 -1.5190 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8329 3.2560 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 1.5626 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 6.1274 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 4.6658 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 4.5902 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 28 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60190417 > 0.8 > 1 24 25 19 34 3 31 12 21 32 29 16 28 23 11 26 15 22 17 30 27 33 5 18 6 8 10 9 13 4 2 14 7 20 > 38 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 -0.15 25 0.06 26 0.08 27 -0.15 28 0.16 29 -0.15 3 -0.36 30 0.16 31 0.28 4 -0.69 43 0.15 47 0.15 48 0.15 5 -0.66 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 0.05 7 -0.62 8 0.16 9 0.21 > 6.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 11 13 15 17 rings 6 15 17 20 23 24 26 rings 6 5 8 11 12 13 14 rings 6 7 22 27 28 29 30 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966ED100000001 > 97.0539 > 61.081 > 10411042 1 18121225268647411890 10556698 54 17248611017038679917 10930396 42 18048846673729660034 1100329 8 18267314295402042274 12769317 202 18410007762750111257 12788726 201 17469043259077620235 13140716 1 18050310321009908602 13590594 115 18049163263525057753 13911987 19 18191607262773109270 13944108 23 18117558427481568621 15081414 286 18266754475641289377 15439362 3 18410008883530931388 15484559 13 18341051804951432527 15950262 2 15432039940112603262 16087824 20 17401208872508309929 17899979 129 18409732859374258205 18681886 176 18340476764654588283 20642791 105 17837760489480512426 20642791 13 17689155613234918930 21033648 144 18189908685022325193 21304303 282 17479984907323017736 21857420 4 17759515577992891829 21860390 5 18267587914271990167 22121540 332 17531789299883552516 23559900 14 18270101432740137131 238 59 18410860979514766811 23929065 36 17190926676552797192 24771293 8 18200308806843588482 3380486 145 17547028328943349848 376196 1 18187079589969322689 44317340 157 18408884036877195189 46194498 28 18335974269634691565 5969126 39 17763462812337482358 6004065 56 18411131403292925754 6443956 14 18193561073075130311 7399639 24 17973745841526181235 7471813 234 18199180690147973969 9981440 41 18048876591442643136 > 600.43 10.39 7.17 1.32 17.57 0.73 0.12 -8.51 -4.73 -9.89 -1.78 0.91 0.26 0.1 > 1313.212 > 327.4 > 2 5 10 $$$$