151289 -OEChem-04182419113D 40 44 0 1 0 0 0 0 0999 V2000 -2.2653 2.6374 -0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.5234 0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -0.8262 1.3171 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5368 -1.1847 0.6754 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 0.2421 1.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8791 0.0084 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.9904 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 2.6582 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 2.4218 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 0.3611 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 1.6066 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -0.8204 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -1.0001 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 0.3468 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -1.9552 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 0.8129 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -1.9620 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -1.9294 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 0.3646 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -0.1069 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 -1.4565 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -1.9481 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 -0.7841 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 0.4512 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 2.7311 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 3.5971 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 3.0927 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 2.6545 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -2.0732 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 -2.1704 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -1.7463 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 -2.8510 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 1.8621 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -2.9017 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -2.9811 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 1.2678 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 0.2372 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 -2.1538 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 -2.8497 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -0.7685 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 151289 > 0.6 > 2 3 4 1 > 31 1 -0.57 11 0.54 12 0.1 13 -0.15 14 0.09 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 -0.15 29 0.27 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 5 0.85 6 -0.33 7 -0.18 8 0.3 9 0.18 > 0.6 > 9 1 1 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 6 7 10 13 rings 6 10 13 16 18 20 21 rings 6 12 14 17 19 22 23 rings 6 2 3 5 11 12 14 rings 6 2 5 6 7 8 9 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00024EF900000002 > 70.2307 > 45.936 > 10498660 4 16588011420954827447 10764073 3 17399000039609543553 11640471 11 14057262247359118737 12363563 72 18201725063054552964 12553582 1 18412547612908265883 12670546 177 18333731303972706822 12788726 201 17984984799871184665 12892183 10 10807932699717914165 13544653 18 17346591997679970706 13583140 156 13686026319870350170 13911987 19 17619076469822575500 13994607 96 13695882401883097687 14576447 43 18343301483488492942 14790565 3 17837214770799914513 14856354 85 12966834772410987156 15163728 17 15865457373558669503 15209294 21 7853568011336643030 15420108 30 16318353656275670816 16752209 62 18336818706569127554 16945 1 18187078481609459833 17349148 13 18260543386649516642 17357779 13 18337113465948009440 1813 80 15482674610534165496 18186145 218 18040703801770789451 19784866 240 17418095455496441255 19862831 5 18187085040124565346 200 152 18343587339131235726 20739085 24 11023829496440590618 20775438 99 17479423057056305111 20775530 9 16698337671785102623 20871999 31 18408604734082823821 221357 26 18409722993754608519 221490 88 18339361997296883090 22182313 1 17900263309934728809 22393880 68 18337952290720777190 22907989 373 17823723981963569966 23114952 82 18044657743915378485 23379529 103 18129662031472770255 23402539 116 18341900654108614286 23559900 14 18338508737904308208 27216 239 8358247138351810549 2748010 2 17686061995055975265 2838139 119 15213287634457299734 3323516 105 18264478663108414031 4028521 119 17240762878151350231 46194498 28 17898002679968814095 463206 1 18200308939244282711 474 4 11386629832992048607 6669772 16 17482550090122781644 70251023 43 18270961366343519931 7097593 13 10952045646021132204 90316 7 12751241415243843563 9709674 26 18336543931688449585 > 452.52 9.1 2.67 1.54 5 1.04 0.29 -4.8 -5.87 -0.61 0.31 -1.01 -0.46 0.23 > 1026.203 > 235.1 > 2 5 10 $$$$