4258012 -OEChem-05112420393D 49 52 0 1 0 0 0 0 0999 V2000 1.6831 -2.1271 -0.1887 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 -1.9941 1.2436 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 4.0725 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 2.0105 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -3.0521 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -3.4716 0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -1.8632 -1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 1.5832 0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -1.0827 0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 1.6406 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 2.6961 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 2.9927 -1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0020 4.0128 0.5594 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7574 0.5135 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 3.1121 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.2043 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -0.7722 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 0.8506 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -0.2408 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -1.8967 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -1.5647 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 0.0615 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -2.5859 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4398 -0.9577 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -2.2790 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.6377 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -1.0391 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -0.8555 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -1.3303 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 0.8407 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.5332 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 2.6384 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 2.6388 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 3.0936 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 4.1159 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 4.1147 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 2.3788 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 2.9517 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 5.1787 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 6.1409 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 5.2260 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 -0.2900 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 1.0834 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -3.6235 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4680 -0.7204 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -3.0708 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.7378 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -0.3977 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -1.3188 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 4258012 > 0.8 > 1 21 19 66 47 9 67 48 36 30 34 51 6 55 17 69 45 56 16 64 49 39 54 18 8 14 41 43 5 59 23 40 10 4 68 46 57 25 11 29 63 15 3 20 7 58 65 42 22 61 27 35 53 24 31 12 52 2 62 60 28 13 38 32 33 44 37 50 26 > 35 1 1.5 10 0.37 11 0.37 12 0.28 13 0.28 14 0.11 17 0.21 18 0.47 19 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.11 3 -0.56 4 -0.57 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 26 27 28 29 rings 6 14 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 3 8 10 11 12 13 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0040F8DC00000001 > 81.6495 > 55.864 > 10050765 1 18123466348945652795 10670039 82 18192164715927624798 10930396 42 18121186958203244450 1100329 8 18339648833015726385 11045515 52 18260547775330678413 11049842 53 17395014700458851364 11115154 58 17557388074426845309 11963148 33 17400358348540176483 12156800 1 15866282071419057796 12160290 23 17684956620871562852 12166972 35 17822014203139603710 12553582 1 18266763336232706178 12788726 201 18265050241313763826 13140716 1 18411984654728822328 13540713 4 17972027313869533059 138480 1 18339922718178238593 140371 6 18341059518564196879 14068700 675 18413106169020153877 14081887 123 18196647402704817146 14790565 3 17404586572022745745 14955137 171 18341607165554528003 15230672 131 17401201665991283896 15439362 3 18117837930956831821 15927050 60 17692814104995148190 167882 2 18119813761815012828 17980427 26 17697869625095175525 18336668 15 18186804681744263662 18681886 176 18342452698855929610 20642791 13 18200035023308993240 20642791 239 17824002184570788046 21033648 29 17560785615893668339 21049683 271 18261118525240154005 23366157 5 17970341740177460491 23402539 116 18338230471094237278 23557571 272 18198910218935790246 23559900 14 18339069519115243611 24771293 8 18129934684960519122 24771750 20 18118411867657694599 283562 15 18265613169813408490 3298306 158 17834966638929601516 335352 9 18410569570964418263 350125 39 18335141977945024421 4280585 95 18335127700598461482 463206 1 18340209716330138614 469060 322 18337115540855187296 532947 4 18124596637601592776 57527585 103 17389422313615334266 6443956 14 18411699932461514424 6669772 16 17695064796396430908 > 565.2 9.54 5.84 1.29 1.6 8.07 -0.31 -10.12 -1.2 0.64 1.23 0.78 0.93 -0.64 > 1206.28 > 314.3 > 2 5 10 $$$$