44299148 -OEChem-04242406343D 61 68 0 1 0 0 0 0 0999 V2000 1.0320 -1.8632 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -1.4924 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 2.3955 -0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 0.1075 0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -1.5631 0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -1.7926 -1.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 4.0275 -0.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -1.1644 1.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7664 -2.0944 0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0916 -2.5129 0.9422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8067 -2.7255 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6661 -3.3793 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 0.5802 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -0.2104 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.9804 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 0.5108 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 1.2732 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -0.9340 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -1.8570 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 2.3835 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 2.6627 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 1.8800 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.6616 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 4.0882 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 1.4815 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 2.7435 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 3.6581 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 -3.1132 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -0.7947 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -2.5084 -3.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -2.4545 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 2.7520 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 3.8328 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -3.1904 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.0453 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -2.9356 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -3.1975 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -3.5282 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -3.7466 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -4.2771 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -0.1962 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.6108 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -1.8605 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -1.1633 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 4.7505 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 4.4411 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 0.6695 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 4.5188 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -4.0246 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 4.8379 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 0.0732 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -3.1692 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 -3.0901 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -1.7830 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 -1.9161 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -3.1483 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -3.0002 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 2.8876 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 4.8161 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -4.1581 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 -2.1166 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 27 33 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 35 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 44299148 > 0.8 > 1 2 > 41 1 -0.56 10 0.54 11 0.27 13 -0.05 14 -0.05 15 -0.01 16 -0.01 17 -0.15 19 -0.15 2 -0.56 21 -0.14 22 0.09 24 0.44 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.04 44 0.36 47 0.15 48 0.15 49 0.15 5 -0.04 50 0.37 51 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.15 7 -0.73 8 0.54 9 0.28 > 3.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 6 donor 1 7 donor 5 4 13 15 17 20 rings 5 5 14 16 19 23 rings 5 7 21 22 24 26 rings 6 1 8 9 10 11 12 rings 6 13 14 15 16 21 22 rings 6 17 20 25 27 32 33 rings 6 19 23 28 29 34 35 rings 7 1 4 5 8 10 13 14 rings > 35 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 02A3F38C00000001 > 148.7013 > 82.322 > 10006869 2 18192977438617123513 10675989 125 18116974638846927863 10967382 1 17903635525092802225 1100329 8 18192707852168118369 11513181 2 18272369827563857374 11578080 2 14470840247997748649 12107698 1 18410570686838679070 12553582 1 17904753389226856920 12788726 201 17973443501435348640 13140716 1 18336811014251208088 1361 2 17692248960192073607 140371 6 17984705511233306848 14223421 5 18410011052573279361 14790565 3 17903924701294579665 15081414 286 18193002740907774219 15274700 242 17328561321994153624 15324884 4 17987784208384381034 19319366 153 17246379385895017216 19591789 44 17543630189763623081 20028762 73 17117767388890816591 20600515 1 17833806310475023018 20642791 35 18335702724321987555 20764821 26 18337393746934549901 20775438 99 17981857793370791127 20905425 154 18410857693516430476 23558518 356 18260832592045510193 23559900 14 18341325592062945504 3178227 256 17905624207274751601 3298306 158 18124883610104612020 34934 24 17688585378921764664 350125 39 18336261327272880128 4280585 95 18194965141620018014 59755656 215 18265338498360137844 6823239 73 18342175514772431306 70251023 43 18409739464585378483 9709674 26 18410853252673422113 > 682.75 8.24 6.06 1.41 3.09 3.51 0.61 -0.5 0.08 -0.2 1.47 -1.02 -1.55 1.07 > 1571.724 > 348.8 > 2 5 10 $$$$