44825290 -OEChem-04262410183D 45 48 0 1 0 0 0 0 0999 V2000 -2.0400 2.6825 0.3646 S 0 3 2 0 0 0 0 0 0 0 0 0 -2.2300 3.6494 -0.6950 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4253 2.9830 1.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5502 -4.0152 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 2.1531 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 0.7581 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -2.3404 -1.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1336 -2.2086 -0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.0317 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 1.9065 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 0.8989 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 1.7808 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 1.1900 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 0.1453 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -0.8731 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 0.2837 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -1.1209 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 0.9281 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -2.0077 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -0.2440 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -1.1656 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 0.8457 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 -2.9446 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -1.7759 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 0.2355 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -1.0754 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -1.7007 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 1.2223 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 0.0894 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 0.9834 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 2.7357 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 1.7878 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 0.0404 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 1.5221 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 2.7466 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 0.4668 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 1.6315 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -2.5188 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 -1.6794 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -0.4491 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -1.7327 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 1.8724 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 -2.7295 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -2.7994 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 0.7953 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 27 3 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 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 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > 44825290 > 0.8 > 1 9 3 13 21 22 24 36 30 4 19 27 23 33 11 29 35 25 34 8 15 26 32 18 31 2 10 16 20 14 7 28 5 6 12 17 > 35 1 1.45 10 0.36 11 0.37 12 0.37 13 -0.01 14 0.1 15 -0.14 16 -0.15 17 0.12 18 -0.15 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.07 27 0.48 3 -0.65 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.85 6 -0.84 7 -0.55 8 -0.56 9 0.36 > 4.6 > 9 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 5 7 15 17 19 23 rings 6 13 15 16 17 18 20 rings 6 14 21 22 24 25 26 rings 6 5 6 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02ABFACA00000001 > 71.6921 > 45.763 > 10391435 84 18338785755021060954 105312 117 13190346733877377864 10622 236 18115291298781560266 10928967 22 17917424362867336462 11135609 201 8069760619658139631 11370993 144 11167951251020379416 117089 54 18191875724046677931 11756154 5 18337666533372418370 11796584 16 18269556031775114964 11809386 21 18338511946028197890 12107183 9 18269291191823765065 12633257 1 15841272670259774405 12760667 363 18341890810233417583 13103583 49 17631747070374795603 13631057 29 18411417298033401698 13690498 29 17822005415678324343 13782708 43 18272368630180597466 14211702 104 18200881669624116662 14251740 79 18186522098550218939 14251764 30 18265616674907817251 14347332 77 18334856125589621699 14844126 61 18060134311116943641 14866123 147 18412267229923782697 14931854 50 17749660874701920115 14950920 106 16128368332915507683 15183329 4 17458060444266827154 15250474 111 18043520621675690754 17492 89 18337953497048009044 17627616 140 17750222634564643178 17780758 139 17632297843700183657 18927931 339 18131070398514276564 19319366 153 17474959095687208709 20505436 4 17388820773581621057 20775438 99 17256511450038749123 20775530 9 18264196071466996019 21033650 10 16226036743840786788 21054139 6 18187365399016772018 21307412 95 18335969966215299951 22393880 68 17531514447450849813 23379529 103 18044659930322751035 23559900 14 18339911692850230833 270888 7 9150910364178978979 2748736 6 9006790751917692758 2838139 119 8070020052503964378 329604 57 18408605894056335622 397830 11 18130774660985047000 4015057 19 17604447253536226300 439807 62 18334576871406947663 46194498 28 17242448562873756069 463206 1 18194401328072540059 484985 159 18410856543298749067 5104073 3 17989488515789778472 5486654 36 18202567272014117361 6201460 15 16980664843012004823 6431902 208 18412542102697619310 6669772 16 17618790596952341532 6691757 9 18057893442116983297 7226269 152 10737287935536301014 7495541 125 17846212259723637536 7970288 3 18266741462170437611 9980921 52 17409079649508528735 999808 66 17489587810806685750 > 521.96 16.74 3.87 1.36 25.76 0.57 0.04 18.35 1.84 -5.35 -0.4 -1.44 -0.37 -0.09 > 1124.344 > 287.8 > 2 5 10 $$$$