25145020 -OEChem-05102412213D 50 53 0 0 0 0 0 0 0999 V2000 5.9284 0.3413 1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 1.1880 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 0.4340 -0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -1.1193 0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -0.3390 -0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 3.3781 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 3.5304 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 1.9321 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 2.5631 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 0.9701 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 0.1174 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -0.6230 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.9482 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -2.1522 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 0.9918 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -3.0357 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -3.4652 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.9771 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -4.3374 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -4.5520 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 0.6627 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 1.2780 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 0.6488 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 1.2643 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 0.9497 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 0.3451 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 3.6808 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0966 4.0394 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 3.3417 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 4.5606 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 1.8194 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0826 1.6761 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 2.6632 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 2.8446 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 1.1132 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 -0.0449 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -1.0313 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 1.5264 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.5613 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -2.9137 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 -3.6602 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -5.1804 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 -5.5650 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.4273 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 1.5227 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 1.4981 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 0.9573 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 0.0789 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7066 1.3427 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6456 -0.4162 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 25145020 > 0.8 > 1 117 6 69 81 114 94 98 42 67 122 56 108 63 109 91 64 48 39 55 51 86 79 116 11 83 73 95 97 9 37 89 34 27 84 57 104 87 59 40 106 14 77 90 29 30 105 10 28 72 88 54 52 82 24 8 118 74 65 119 71 25 53 32 44 4 3 46 31 66 96 20 92 62 103 22 5 15 23 68 70 113 18 111 2 43 80 58 115 60 13 120 45 38 75 17 85 102 41 50 7 93 121 110 36 78 76 112 47 49 61 12 26 16 35 101 33 100 107 21 19 99 > 31 1 -0.36 10 0.37 11 0.72 12 0.41 14 0.31 15 0.51 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 3 -0.62 37 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.87 9 0.37 > 6.2 > 7 1 1 acceptor 1 5 donor 4 2 3 4 11 cation 6 13 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 2 6 7 8 9 10 rings 6 3 4 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017FAEBC00000001 > 94.3466 > 35.554 > 10319926 262 18199453528699794376 10411042 1 17762904668568626711 11049842 53 18191613920151253502 11136131 41 18190175694866311339 11796584 16 18341901792923950478 12107183 9 18262230033270646482 12144603 126 18113622271413002948 12293681 160 17775005627023206193 12390115 104 18271260347807363273 12422481 6 17677331585111088716 12523318 42 18198335346453608394 12597179 24 18201165372802293062 12616971 3 17603583058733909172 12788726 201 18046073927813817962 138480 1 17401209972029369751 14508225 48 17838331140590422359 14790565 3 18338524032208944213 14866123 147 18339079401666524459 15021287 119 17167856474770988380 15042514 8 18193563500285943235 15131766 46 15866063410154311732 15230672 131 18336555915745172814 15250474 111 18189609613828619418 15320294 125 18114169801558255384 15326921 28 18192970657218055080 15420108 30 18336817585814804071 15927050 60 18341050727051959831 16719943 64 18411138021895414689 16990350 14 17763474915202109056 17913733 40 18269573649857493089 18785283 64 17974572390628359663 19301679 30 18191599754943818674 20554085 129 18058434444306844009 20642791 105 18337952393742041169 21033648 29 18341059522901979312 21033650 10 18117867571053116702 21065201 7 18271535303192536726 21639891 77 18058169599622741467 21756936 100 18342167865229916205 23522609 53 17822306716789011220 23559900 14 18201176377405115966 23929065 36 18056459858846708019 249999 5 18122911923921467827 3411729 13 18116999879995147761 3610482 184 17824002193229418244 508706 21 18270412697056573406 5385378 56 18196380217100280569 57124632 79 18122059802351750145 58260988 114 16515972578760146563 59755656 520 18410007719551953485 6058803 2 17897732200451356916 6669772 16 18200317602345955543 6700243 42 17550994623956707966 7226269 152 18060135427698074232 77188 2 17402615641843048799 7808743 9 18409454699626561429 9981440 41 18336834091780084273 > 509.27 14.81 5.21 1.1 18.64 5.92 0.04 -14.44 -4.05 -9.17 0.48 2.18 -0.45 -0.87 > 1103.124 > 276.3 > 2 5 10 $$$$