69238854 -OEChem-04262401033D 50 53 0 0 0 0 0 0 0999 V2000 0.4282 -1.7303 0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -3.0289 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 0.3936 0.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 1.2676 -0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -1.6386 -0.7612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 1.5780 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.8371 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 1.8208 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 4.0829 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 3.0963 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 4.3058 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -0.5765 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 0.0714 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 0.2347 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -0.5642 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 -0.7633 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 1.0989 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -0.8973 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -1.5070 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 -0.2257 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 0.9650 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -0.0331 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -2.1111 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -0.8297 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -1.7724 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -2.6809 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.3931 -2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 2.6692 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 3.0885 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 1.9021 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 0.9632 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 4.9599 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 3.9907 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 2.9615 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 3.2792 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 5.1898 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 4.5120 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 1.8322 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 -1.6415 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -1.7687 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 0.5023 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 1.6253 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -1.4806 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 -0.1391 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.8389 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.5668 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -2.2414 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -3.7603 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -2.7048 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -4.2431 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 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 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69238854 > 0.8 > 1 3 5 4 2 6 > 32 1 -0.57 12 0.63 13 0.36 14 0.12 15 0.09 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.48 38 0.15 39 0.15 4 -0.7 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 0.55 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 5 3 4 6 12 13 rings 6 14 16 17 18 21 22 rings 6 15 19 20 23 24 25 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0420804600000001 > 94.8726 > 40.607 > 10369192 42 17057214939303625736 11045515 52 17821736013406666260 11069576 57 17408215415386458750 11578080 2 18196905920892069873 12160290 23 17609466386023806060 12236239 1 18411428306092558443 12422481 6 17906469730898151691 12553582 1 18260825995118058106 12788726 201 17826771673598171209 13004483 165 18336264544187573448 13009979 54 18200600318715757907 133893 2 17899131903901015197 13540713 5 17985557890832793435 13911987 19 17168726188273555490 13965767 371 17406583328109105049 14068700 675 17916284178458202567 14114211 68 17252870958469639463 14251757 17 14996280344783117950 14347332 77 18044945567581798210 14674994 50 17701506641965716831 14840074 17 18337122184927046118 14910302 57 17916036655314154422 14955137 171 18265074529369432467 15849732 13 18341337708634776729 17980427 23 17917998274036239097 1813 80 18261972776918231164 19141452 34 18130792230609856738 19319366 153 17043724085458709111 20600515 1 17203061719984160953 20691752 17 18187916326981692106 21033648 29 17703225092783010217 21304303 282 16013204222449590196 21641784 216 17460338584998537420 22907989 373 18044932377431134540 23175994 123 17386300834558443297 23419403 2 17411289512342221400 23559900 14 17059795329410263614 23598288 3 17899967240991384010 266924 1 17910683382010878765 283562 15 17896043139884409968 3380486 145 18335688460103036293 352729 6 17329418455262580664 4409770 3 18047460141298474037 6992083 37 18342462530161956163 70251023 43 18116985779744303615 > 528.97 9.06 4.65 1.97 8.33 3.62 -0.64 -8.32 3.03 -1.57 -3.21 -1.57 -0.29 -2.57 > 1148.829 > 284.6 > 2 5 10 $$$$