44565146 -OEChem-05052413403D 55 59 0 0 0 0 0 0 0999 V2000 -6.7206 -3.1145 -0.6522 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 0.0142 0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 -0.9058 -1.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -1.3828 0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 3.8023 -0.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 0.2159 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -1.1917 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2511 0.2990 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -1.1079 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -0.0667 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 0.2101 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.5532 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 0.7511 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 -0.8230 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.8545 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 0.6746 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 1.5217 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -0.6501 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 1.8081 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 1.7368 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -1.2902 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 2.5503 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 1.9546 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 -1.1657 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -2.0313 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -1.7820 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 -2.6476 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 3.5601 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 2.9910 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 -2.5229 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.1544 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -0.5948 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.0937 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -1.3063 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 1.2004 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 0.4025 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -2.0449 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 -0.2968 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -1.0303 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 0.6887 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9825 -1.7431 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0749 -0.7177 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 0.0223 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -1.8798 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 2.3428 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 2.8371 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -2.3878 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 2.4111 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.3522 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 -0.5992 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 -2.1363 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 -1.6864 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -3.2236 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 4.2215 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 3.2039 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 28 2 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 44565146 > 0.8 > 1 15 14 18 6 9 10 17 19 2 5 11 8 7 13 16 4 12 3 > 41 1 -0.19 10 0.41 11 -0.14 12 -0.15 14 0.27 15 -0.15 16 -0.05 17 -0.15 18 -0.2 19 -0.15 2 -0.81 20 0.05 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.16 3 -0.81 30 0.19 4 0.03 44 0.15 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > 5.2 > 10 1 2 cation 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 4 12 13 16 18 rings 6 11 12 13 15 17 19 rings 6 2 3 6 7 8 9 rings 6 21 24 25 26 27 30 rings 6 5 20 22 23 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8029A00000001 > 76.8012 > 50.842 > 10190108 129 18335995224780596851 10190206 1 18040438810826281346 10670039 82 18260548918382835702 11101153 10 18188773980137535732 11315621 246 18409446990370917759 11497681 19 17915174839275138454 12342043 65 17988077914873796914 12788726 201 18187347845126588379 12954195 1 18412259519703339505 131258 43 18045515358642357109 13383668 40 17345489093328705287 13540713 4 18200574982535341952 13540713 5 17751621187611003563 13583140 156 15195570100335785507 13673619 4 18201159948284854794 13690498 29 18413388743577103406 13757389 114 18264210201767508213 13782708 43 18131627915761660866 14294032 229 18189614943872848309 14347332 77 18411980294899192725 14556957 393 17749393684569392519 14790565 3 17619066135930528825 14856354 85 18187377562000384931 15021287 119 14549017710411676163 15183329 4 17530966891403808182 15198563 99 18334565850969221061 15348495 7 9007050267396350078 15629462 23 17059773313508664273 1577012 14 17967536732361253066 15876981 60 18186810161896271668 16087824 20 18263071156046817261 16993089 31 17060351712131849734 18927931 339 18409729586598076883 19427546 20 18260263028063765301 21236236 1 18410568483620235145 21267235 1 18337669841013876267 21641784 216 17894342285137048485 21792965 96 18269574775086715649 21927370 108 18260840345205090035 22122407 14 14273455877524284990 22393880 68 18340196419675593920 2303208 19 17846779616128472290 23576562 1 18260269654856256789 249057 25 17240751871036303120 25147074 1 17823118052219755034 25269216 80 18334588957523786870 2747138 104 18336550541648828818 283562 15 18334282176874101035 350125 39 18410004460015063481 3610482 184 17895485708916529724 4058900 60 17691967064657487929 4258327 124 17749389205314790797 46194498 28 18271522113453654016 497634 4 17967523571526547015 5969126 39 18411412947437272215 59755656 520 17916590813379889057 6608658 132 17603863360736500084 6698420 124 17843407284996629337 7237137 82 18335136471027103420 > 590.19 18.58 3.72 1.6 32.11 2.2 -0.47 -9.67 -8.35 -9.86 -1.05 1.7 -0.12 1.49 > 1306.696 > 318.8 > 2 5 10 $$$$