58877409 -OEChem-04162401373D 58 61 0 1 0 0 0 0 0999 V2000 -1.0897 -0.8933 2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 0.9445 -2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 2.7978 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -2.3426 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -1.9019 1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -2.7265 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -0.5456 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -2.6471 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 2.7566 -0.6049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -2.5567 -1.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 0.9166 0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4116 -0.6053 1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9676 1.2959 -0.4588 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0373 1.4907 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 0.9065 0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3783 0.7156 -0.6932 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5048 1.4067 0.8378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0226 -0.6021 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -0.7975 -0.4563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3199 -1.2745 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -1.1573 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 0.6561 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -1.3466 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.2664 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -0.6898 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -1.2640 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 3.3036 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 3.1236 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 1.2746 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 -1.3618 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 0.5866 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -0.7292 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 1.3291 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 0.8743 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 1.2885 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 2.5834 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 1.2963 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 1.1656 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -1.3096 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -1.8587 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.9427 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 1.5548 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.2415 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 0.4945 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 3.1708 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 2.9635 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 4.3904 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 2.6005 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 2.9945 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 4.1904 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 2.8807 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 2.3009 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -3.0406 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 1.0789 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 -3.1341 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 -2.9827 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4660 -1.2506 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -2.9248 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 17 1 0 0 0 0 3 51 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 7 26 2 0 0 0 0 8 30 1 0 0 0 0 8 58 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 39 1 0 0 0 0 22 25 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 57 1 0 0 0 0 M END > 58877409 > 0.8 > 1 28 19 24 17 27 10 4 5 7 3 20 25 31 13 30 16 2 8 22 15 29 9 6 18 26 12 23 11 21 14 > 39 1 -0.68 10 -0.8 12 0.4 13 0.27 15 0.14 16 0.28 17 0.42 18 -0.12 19 0.12 2 -0.68 20 0.49 21 0.45 22 -0.14 23 0.05 25 0.03 26 0.57 27 0.27 28 0.27 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 4 -0.57 40 0.4 44 0.4 5 -0.57 51 0.4 52 0.15 53 0.45 54 0.15 55 0.37 56 0.37 57 0.15 58 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 > 3 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 19 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 16 19 21 rings 6 11 12 14 15 18 20 rings 6 15 17 18 22 23 25 rings 6 22 25 29 30 31 32 rings > 32 > 4 > 3 > 0 > 0 > 0 > 1 > 70 > 038265E100000001 > 107.9246 > 91.467 > 10366900 7 18261112997485453178 10498660 4 17895185576159066196 11640471 11 15430033249217807272 117089 54 17476070706940244127 12236239 1 16630533963516950467 12403259 226 18413103965860407552 12788726 201 17894622656645046617 13224815 77 18411415115862811736 13402501 40 18411419522520323998 13944108 23 16245178949292020052 14251757 17 18411984624785116890 14347332 77 18411413986265515151 14713325 29 18261122845961462017 14790565 3 17475804143108276560 14910302 57 18271517675897595921 14955137 171 18192160498195315209 15163728 17 16444736156857327301 15219462 58 16950563320099245032 15324884 4 17975690911628297257 17349148 13 17822284699810107581 17357779 13 18409448119620314069 200 152 17704356571461829818 21033648 29 18411411843203402816 221357 26 18342457040871966044 22182313 1 18271509958147573952 22393880 68 18338796698318201942 22907989 373 18115608009448083020 23557571 272 18260543450662763973 23559900 14 18262236732607549912 23569914 152 17549520930736532967 23598288 3 16557922112618497545 244849 19 17560214990981330385 3380486 145 17978239575302312851 350125 39 18341618096436343209 46194498 28 18337110185057674044 463206 1 18129940225041433030 469060 322 16081672006018433985 497634 4 17989215832378526147 508706 21 18333735684760428428 5252454 2 17754168679054826765 59755656 215 18335416868241238575 6669772 16 17559097995232398584 7399639 24 18127954494288766416 9709674 26 18409730672660124976 > 601.63 11.47 3.25 1.67 4.14 1.05 0.4 -2.96 -4.88 -1.66 -0.76 -0.28 0.33 1.78 > 1324.315 > 318.9 > 2 5 10 $$$$