68185266 -OEChem-04202410293D 50 53 0 1 0 0 0 0 0999 V2000 -2.1456 5.2832 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -2.6245 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 2.6473 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.9995 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 0.3942 0.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 1.2076 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -3.0468 0.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -1.2319 -1.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -0.7576 -0.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -2.2128 0.8323 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6113 2.9052 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 3.7622 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -0.8120 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 1.3446 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -1.1031 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 4.2349 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 5.0456 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.0385 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -3.1399 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -2.7536 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -2.4946 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.2095 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 0.4418 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -1.0281 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 0.2572 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 -3.4892 -2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -0.5822 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -1.2337 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 2.9363 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 2.1236 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 3.5993 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 3.8754 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 4.1875 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 4.4868 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 5.8981 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 5.0029 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -3.2042 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -4.1503 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 -2.8297 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -2.0900 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -3.7481 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -3.1354 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 1.0945 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -1.5610 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 0.7618 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -3.0402 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 -3.6102 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -4.4640 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 -0.0073 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -1.3664 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 21 2 0 0 0 0 8 24 1 0 0 0 0 8 27 2 0 0 0 0 9 27 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 68185266 > 0.8 > 2 41 72 25 59 27 67 14 54 45 64 13 69 76 51 55 61 60 23 52 73 12 46 42 63 68 31 53 36 49 48 40 24 39 71 22 56 70 38 50 57 75 65 66 37 10 17 26 43 28 74 19 44 29 34 33 58 16 11 18 32 35 30 21 6 7 3 62 20 47 8 5 15 4 9 1 > 30 1 -0.56 10 0.26 11 0.37 12 0.37 13 0.11 14 0.72 16 0.28 17 0.28 18 0.31 19 0.28 2 -0.56 21 0.14 23 -0.15 24 0.16 25 -0.15 26 0.28 27 0.41 3 -0.84 4 0.31 42 0.15 43 0.15 44 0.15 45 0.15 49 0.4 5 -0.57 50 0.4 6 -0.62 7 -0.71 8 -0.62 9 -0.9 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 7 acceptor 1 9 donor 3 8 9 27 cation 4 3 5 6 14 cation 5 4 7 13 15 21 rings 6 1 3 11 12 16 17 rings 6 5 6 13 14 15 18 rings 6 8 22 23 24 25 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 04106CB200000002 > 82.6622 > 50.861 > 10006869 2 18118405043245025947 10319926 262 18339065010058914594 10411042 1 18264777734060150267 10815517 723 18343028783377998489 1100329 8 18408326605476935217 12160290 23 18188755150900052965 12553582 1 18122359127017682446 12788726 201 18335972078663488659 13134695 92 18049159166083727967 13140716 1 18262812864031913433 13590594 115 18337398257288248025 13690498 29 18127157241717644094 13692114 37 17981022142747627151 13757389 114 18119548548080864404 138480 1 16174816789250604256 13899415 180 18197206156090367383 13955234 65 16822500662275719889 140371 6 17833547169070132697 14508225 48 18268141131554880509 14556957 393 18189633785698554828 15021287 119 18197786703564439523 15042514 8 18335151868373882353 15081414 286 17977107086651776952 15230672 131 17901960639179662934 15484559 13 16968581785757957815 15927050 60 18050003290683192698 16087824 20 18337956685174479825 17539 30 18412538803914354957 1813 80 18127149668930612807 20101258 96 18338524134971531472 20600515 1 18125740116672733266 2132832 1 18114750442545656268 21344244 181 17628639652904001031 23175994 123 18190743239843674435 23402539 116 18341896345866760322 23536364 44 18264185024784562319 23558518 356 18042134167514772938 23559900 14 17690556811633188530 23845131 108 17758407274994685833 23929065 36 18268123445370198768 24771750 20 16746221540318171277 255183 313 18199203814547392609 266924 87 18410006603045780574 283562 15 18334011700818154698 3091708 16 9060099456472236201 376196 1 17249775343279245249 4409770 3 18261959553035920481 46194498 28 17546975969520031271 5171179 24 18057594558999278009 59025328 239 17698978989314170663 5969126 39 18341606062338737742 59755656 520 18045781183243492220 6442390 28 17831304904521915076 6677587 24 15532977482764733245 77188 2 18120945154874302649 7808743 9 18262806147357462584 84936 182 17475227999415806960 9981440 41 17829613851064042456 > 509.04 9.25 6.86 1.38 14.81 11.2 -0.36 -7.71 -1.88 -10.33 -1.17 -1.62 -1.75 0.2 > 1100.32 > 277.6 > 2 5 10 $$$$