11773212 -OEChem-10012102023D 49 51 0 1 0 0 0 0 0999 V2000 0.6332 -1.4130 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 3.1272 1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -1.8957 0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 0.6245 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 -1.5934 -1.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 -1.1944 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 0.3445 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 0.8188 0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7099 0.4043 0.4989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4032 -0.2179 -0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5660 1.0032 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 2.2558 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.0876 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -0.4759 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 0.8245 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 0.1988 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -1.3898 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -0.3123 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 1.7992 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0395 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -1.6281 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 -0.9530 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -0.4780 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 1.6335 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 0.4949 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5965 1.8729 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 -2.7237 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 0.6731 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 0.6011 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 0.0395 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 0.5678 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 2.0792 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 2.4822 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 2.4555 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 0.9114 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.9199 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 4.0361 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -1.0650 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 2.6884 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -2.3405 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6260 2.3947 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 -1.8530 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 2.2748 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 1.7375 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 2.5848 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3803 -0.4765 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -3.0868 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -3.5177 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -2.4737 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 37 1 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 25 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 11773212 > 0.8 > 1 28 70 97 15 77 96 7 110 41 95 54 102 107 85 68 60 26 73 106 35 105 17 10 103 45 83 30 23 34 29 13 74 53 78 3 11 75 52 104 2 59 27 67 33 32 101 5 4 100 47 12 56 21 43 109 72 82 111 9 76 22 88 20 61 6 42 39 79 48 44 19 55 24 8 64 81 112 38 80 49 69 18 66 62 91 86 57 87 14 99 63 98 108 58 93 113 90 25 31 94 37 92 65 89 71 114 84 51 16 40 46 36 50 > 35 1 -0.43 10 0.42 11 0.14 12 0.28 13 0.66 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.57 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.45 46 0.45 5 -0.36 6 -0.53 7 -0.53 9 0.06 > 6.8 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 8 9 10 13 rings 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 16 > 00B3A51C00000001 > 91.6164 > 50.748 > 10299344 5 18409168805244248911 10595046 47 18335138678576723774 10906281 52 18269854071971168482 11524674 6 16630805526321384263 11963148 33 18342730810852649350 12166972 35 18113339683238481492 12236239 1 18334575733213766438 12516196 113 18343299258489692192 12788726 201 18201164230895269880 13533116 47 18040715810905804106 13862211 1 18410570673784569370 13899415 154 18131635582241341712 14251764 18 18408323302082114495 14787075 74 18333730191333622706 14849402 71 18339648948442221393 14856354 85 18272374166066017981 14955137 171 17632577153939867945 15183329 4 18411138030458709135 15716309 27 18260831479849031219 1577012 14 18334577936320914886 15927050 60 17696747040855339380 19319366 153 17967525762414140082 20028762 73 18059285569792893295 21033648 29 15769196251327363259 21236236 1 18410294722726937435 21267235 1 18411984637116267266 21521721 280 18187372033881154544 22950370 63 18411979126694403457 2303208 19 16487257672748349246 23081809 10 18335420158011990414 23402539 116 18341607075391837173 23522609 53 18265359268316442853 23559900 14 18340477989373946857 249057 3 18343579634719919309 3004659 81 18260549988119927134 3178227 256 18335152985851272121 335352 9 18341890793475762653 3411729 13 17845076550069605176 34797466 226 17060344071839002156 350125 39 18410292519392734437 397830 11 16270779290732042619 4073 2 17895201025203818443 4093350 32 16773797043821178888 4325135 7 18335984190407979367 4340502 62 16660366969996169218 5104073 3 18130224960768279129 59755656 520 17312824879770242675 7495541 125 18411697716268718353 > 514.56 18.11 2.44 0.99 2.18 0.34 -0.03 -2.7 -1.77 -0.92 0.44 0.53 0.03 -1.92 > 1108.097 > 285 > 2 5 10 $$$$