107782 -OEChem-04262406273D 62 65 0 1 0 0 0 0 0999 V2000 -7.1057 -0.2518 -0.3248 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -0.1812 -1.3082 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -0.1079 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -2.0896 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -1.4707 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 -0.5264 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 -0.0983 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -1.1239 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 1.2708 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2114 -0.5157 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.2332 0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1994 0.9905 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6104 0.9262 0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3425 -0.3497 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0128 0.1821 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7012 2.1693 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -1.4800 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 1.7327 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4871 -1.6390 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8385 -0.4323 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3971 2.2057 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -0.4064 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 2.1398 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 0.8986 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.6147 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 2.2673 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -0.6526 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -1.6018 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 0.9992 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 -0.3035 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -1.5081 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -0.1955 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.0261 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 0.8759 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 2.3461 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 3.0959 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -1.4220 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -2.3795 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 2.1930 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -2.4390 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 3.0756 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 2.3770 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 0.2720 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.4307 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.2133 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 2.1430 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 3.0478 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 2.2501 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 1.7198 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 3.3182 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -0.0109 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -1.6873 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.4364 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -1.0720 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -2.5993 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -2.8667 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 1.9596 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -0.9944 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 0.7078 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -2.3876 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0110 -1.1769 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8368 1.7104 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 107782 > 0.8 > 1 5 7 6 8 4 3 2 9 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0001A50600000001 > 79.4654 > 71.185 > 10 15 10592036956117091758 10165383 225 17458347459999061350 10366900 7 18186242818612876912 10906281 52 18337401461318162763 11578080 2 13046813277499144813 11963148 33 18411693305549568943 12011746 2 18334581256647041562 12107698 1 18273497862085289124 12166972 35 17418094329840678088 12236239 1 17967531242464607843 12788726 201 18342736270155924289 13224815 77 18259703385377456744 13533116 47 17967803912621628114 13782708 43 16271918342155514383 14294032 229 18126575518283388729 15131766 46 14690568905964363785 15183329 4 18341325639971834261 15196674 1 18412546479606605144 15788980 27 12823293473385171290 16087824 20 18268431236472420433 16090146 7 17241345611182969153 16994733 274 15430309210042358613 20028762 73 18131348592194515038 20105231 36 18341903991256707159 2026 5 17487912107841848542 21033648 29 18042401499300782088 21150785 3 17022625286112601685 21267235 1 18343869909061012221 221357 26 18342177761130140568 22393880 68 18336261237637612412 23522609 53 17985860139839321880 23559900 14 18260548973632010576 23569914 152 17405405721085464479 23569943 247 17487073158662936334 255183 451 17986399876174912574 3004659 81 18408319999315781585 335352 9 18412265064126213287 34797466 226 17418374714560313616 350125 39 18410855439023038665 4073 2 18041842947183024955 4093350 32 17418093252294360096 4258327 124 16298969639465556310 4340502 62 17167856465980515891 5104073 3 18342453704162614144 59755656 215 18335421257307476847 > 608.17 17.88 2.09 1.41 20.97 0.8 -0.16 -3.26 6.48 -0.66 -0.32 -0.72 -0.38 0.04 > 1298.32 > 341.6 > 2 5 10 $$$$