42628412 -OEChem-04262400083D 45 47 0 0 0 0 0 0 0999 V2000 5.9119 1.0668 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 1.9074 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 -2.8651 0.3599 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5679 -2.3635 1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 -0.8031 -0.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.5533 0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 -2.0947 0.7964 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4941 -1.6650 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -2.2994 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -3.1470 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -1.1219 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 0.3201 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 0.6387 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 0.9159 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 0.6667 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.2212 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 0.9720 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 1.2492 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 2.1261 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.8552 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 1.1841 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -0.0087 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 1.5040 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 -0.8815 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4527 0.6311 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 -0.5618 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -1.3475 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -2.2012 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -2.3772 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -3.7917 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -3.5685 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -1.3180 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5114 -0.2967 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 -2.0101 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 0.9204 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 0.4495 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 1.4287 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 0.9891 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 1.5483 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 3.1598 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 2.1021 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -0.2368 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 2.4294 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 0.8803 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 -1.2174 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 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 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 42628412 > 1 > 1 13 32 105 103 59 53 100 45 61 39 3 95 24 67 8 91 30 96 87 31 16 34 57 76 93 23 40 66 65 89 92 25 86 84 50 97 54 94 74 29 2 72 47 36 73 60 52 80 98 15 56 99 22 7 38 102 48 12 90 28 11 33 51 79 42 37 27 62 55 21 77 64 70 41 85 20 104 75 46 63 26 6 43 78 19 49 17 5 81 82 10 71 9 69 44 18 14 88 35 83 58 68 4 101 > 40 1 -0.57 10 -0.2 11 0.3 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.2 2 -0.57 20 0.57 21 -0.14 22 -0.15 23 -0.15 24 0.13 25 -0.15 26 -0.15 27 0.1 28 0.1 29 0.1 3 -0.52 30 0.1 31 0.1 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.52 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.51 6 -0.55 7 0.91 8 0.05 9 -0.2 > 8.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 6 13 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 028A753C00000001 > 82.9078 > 40.679 > 11135609 12 18188789309297041881 11135609 149 13409004378163489784 11315621 136 18260272983333538943 11796584 16 18187918465717487225 12422481 6 14548471171349204049 12633257 1 16343701058323323861 13103583 49 16200154313485081601 13383661 66 18191322652639032819 13402501 40 18413110562798701639 13782708 43 18342456994276165718 13911882 115 18412545418454050170 13941219 33 18270975578901869449 13955234 65 17702652406234226320 14211702 104 18409452474733236291 14251751 18 18410863135414340990 14461889 52 18341038693101443480 14849402 71 14188709996711025354 14950920 106 16558469803038639891 14951699 99 10951464038978301546 15183329 4 17458341927136730461 15352257 5 18412827958266359831 15510800 12 18335983190245582275 15537594 2 17703784847111840700 17857418 61 17988355979598891173 17870717 6 18186796977227308741 20567600 247 18201433641208053670 20621476 21 18412550907090165903 21033650 10 17313384462137202013 21054139 6 17748820839164392432 21315759 148 18342454850428453104 21623969 137 18060701680523115150 22393880 68 17749381586010911685 23379529 103 17826243066836485731 23424784 1240 18200605695830651038 23522609 53 17059512853248114824 23559900 14 18410004425750452101 25122255 55 18410859867287002999 2838139 119 8069735265811913450 3089732 80 18413110567241277531 314194 84 17917987287114009996 33382 64 18202003196852740392 4073 2 18412263908801512352 4340502 62 18059844062102250760 437795 51 17846492669738135584 437795 96 18339930410523766239 439807 62 18339645546621751319 4435113 14 18270134421730569975 444735 86 18335411374741346491 465052 167 17131828738698623700 484989 97 18341622473736550902 508706 21 18114181965001330395 5104073 3 17274819087170632608 59755656 520 17982450391742938753 6431902 208 18343585131423327599 7970288 3 18268712882556245767 8863177 126 18131066060797793270 999808 66 18060423486785276670 > 496.65 18.01 2.95 1.5 1.84 2.28 0.22 10.69 -2.62 0.79 0.18 0.84 0 3.22 > 1060.75 > 276.1 > 2 5 10 $$$$