4892414 -OEChem-05072422463D 48 51 0 0 0 0 0 0 0999 V2000 7.8354 -0.6341 -0.2749 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -0.7371 -1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 -1.1916 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -0.7403 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -1.9174 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 1.6351 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 3.8679 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 3.8934 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.1622 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 0.7505 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 0.3433 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -1.5598 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 0.2494 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 2.1072 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -0.7135 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 2.4787 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -2.6127 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 -0.0069 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 0.0210 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 -0.4910 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 -0.4630 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 0.3386 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -1.7395 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 -0.7192 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 3.0970 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 0.3653 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -1.7129 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 -0.6604 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 -0.4775 -3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 -2.6079 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -2.5496 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -3.6135 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -2.5308 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 0.1877 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.2148 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5234 -0.6379 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 1.1297 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -2.5669 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 4.1077 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 4.4950 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 1.1776 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -2.5099 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -1.1232 -3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 0.5845 -3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 -0.7285 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8535 -3.0629 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3139 -2.8266 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -3.0324 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 25 3 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 4892414 > 0.8 > 2 1 > 36 1 -0.19 11 0.11 12 0.11 14 0.07 15 -0.02 16 0.41 17 0.18 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.48 26 -0.15 27 -0.15 28 0.19 29 0.28 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 0.59 40 0.4 41 0.15 42 0.15 5 -0.71 6 -0.57 7 -0.9 8 -0.56 > 4 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 6 7 16 cation 5 4 5 9 11 12 rings 6 13 18 19 20 21 24 rings 6 15 22 23 26 27 28 rings 6 6 9 10 11 14 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004AA6FE00000002 > 116.9065 > 50.863 > 10165383 225 17241042108057631277 10411042 1 18410296925538725793 10670039 82 18263097526733856726 1100329 8 18337959016181055442 11513181 2 18055073151768185990 11963148 33 18411134745021127406 1200032 147 14925612383546209309 12166972 35 17894635868027259284 12236239 1 17775010132807512593 12516196 113 18410576197465894698 12553582 1 18341041982508262839 12788726 201 18337666421565417442 13009979 54 17417242281891955199 13140716 1 18265903642778200818 13782708 43 17749388226067411507 13862211 1 18410298012455426594 13911987 19 18334009497246731022 14068700 675 18201991132058055757 15183329 4 15430031063327269186 15324884 4 17606669486710325269 15484559 13 14674246952735983422 15927050 60 17693099973797268556 16087824 20 18194684762367240561 17349148 13 18131354132675517450 17492 89 18120938305140567578 17980427 23 17896618210172503396 1813 80 18201173086679574877 19489759 90 15647055962452240943 20028762 73 18130229358288250071 20721686 56 18336832004420989360 21033648 29 17676756664999189981 21236236 1 18338519625488063632 21267235 1 18411427202597257650 21641784 216 18115043917481877996 21792961 116 18113893823902612055 23402539 116 18341612585950928870 23522609 53 18122379905827413249 23559900 14 18267018538783652288 24771750 20 17829061145008210956 2747138 104 18411986883943365394 283562 15 18337394824839323233 3178227 256 18336281118909500347 329604 57 18333736810205357804 335352 9 18410293614783227967 34797466 226 16371016229828829118 350125 39 18411143502332083528 4098825 35 17603584106605722469 46194498 28 17241891084867198277 469060 322 18268730341165573808 484989 97 18042696176559081026 5104073 3 18192711151604640584 5171179 24 18130489907857201784 57527295 17 18042664162748036551 6669772 16 18048882093849922516 > 573.47 15.05 3.29 1.38 12.96 3.37 -1.03 -10.22 -1.8 -1.29 0.66 -2.65 -0.31 -0.28 > 1279.715 > 309.5 > 2 5 10 $$$$