15123833 -OEChem-10101914563D 74 82 0 0 0 0 0 0 0999 V2000 5.6330 -1.1901 -2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -1.2535 -2.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -1.1182 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 -1.1966 2.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9914 4.1874 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8552 4.2685 -0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 -1.1466 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7107 -1.1692 -0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.1681 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.1794 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -1.1887 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -1.1942 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -1.1537 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -1.1601 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -1.1618 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -1.1848 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -1.1770 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -1.2041 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -1.1408 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -1.1728 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -1.2030 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -1.2140 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.1327 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -1.1483 2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -1.1976 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -1.2189 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 -1.1260 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -1.1550 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -1.1715 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 -1.2087 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 -1.1333 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -1.1781 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 -1.1387 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 -1.1146 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 0.2757 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6168 0.3149 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8149 0.9480 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8067 0.9585 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8902 0.9065 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8395 0.9883 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 2.2648 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 2.2895 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3503 2.2232 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2565 2.3192 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5427 2.9026 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4487 2.9699 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 4.7790 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0670 4.9042 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -1.2192 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -1.2260 -3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -1.1202 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -1.1338 3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -1.2094 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -1.2334 -3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -1.1091 3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.1447 3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 -1.6648 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5332 -1.6859 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5801 -1.6279 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5556 -1.6490 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 0.4644 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6460 0.4414 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7554 0.3885 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7045 0.4935 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4254 2.7878 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3736 2.7904 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5405 2.6574 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4148 2.7871 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 4.8558 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0475 4.2572 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5950 5.8006 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1397 4.9679 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8756 4.4245 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3864 5.9312 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 30 2 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 45 1 0 0 0 0 5 47 1 0 0 0 0 6 46 1 0 0 0 0 6 48 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 17 29 1 0 0 0 0 18 26 1 0 0 0 0 18 30 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 28 2 0 0 0 0 20 32 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 36 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 61 1 0 0 0 0 38 42 1 0 0 0 0 38 62 1 0 0 0 0 39 43 2 0 0 0 0 39 63 1 0 0 0 0 40 44 2 0 0 0 0 40 64 1 0 0 0 0 41 45 2 0 0 0 0 41 65 1 0 0 0 0 42 46 2 0 0 0 0 42 66 1 0 0 0 0 43 45 1 0 0 0 0 43 67 1 0 0 0 0 44 46 1 0 0 0 0 44 68 1 0 0 0 0 47 69 1 0 0 0 0 47 70 1 0 0 0 0 47 71 1 0 0 0 0 48 72 1 0 0 0 0 48 73 1 0 0 0 0 48 74 1 0 0 0 0 M END > 15123833 > 1 > 1 8 7 4 5 3 6 9 2 > 56 1 -0.57 17 0.09 18 0.09 19 0.09 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 0.54 31 0.54 32 0.54 33 0.44 34 0.44 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.08 46 0.08 47 0.28 48 0.28 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.42 8 -0.42 > 6.4 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 12 16 18 22 26 rings 6 10 14 16 20 24 28 rings 6 35 37 39 41 43 45 rings 6 36 38 40 42 44 46 rings 6 7 15 17 19 29 31 rings 6 8 16 18 20 30 32 rings 6 9 10 11 12 13 14 rings 6 9 11 15 17 21 25 rings 6 9 13 15 19 23 27 rings > 48 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00E6C57900000001 > 178.9003 > 76.375 > 10625338 86 18412549782668460633 11135926 11 15502365738812826459 11181472 205 18268430139883441314 11386260 185 14692277474415505514 11456790 92 14634868643491898908 11578821 258 18337111275753033316 11607047 141 18189896410359851370 11621639 179 18059851822971817144 11672396 43 9223230762495657896 12120059 9 11887954346648294220 12133447 93 15195302910383456370 12539765 74 18411980248198618478 12758862 56 14056714647392292078 13383665 225 17703525332424636448 13383668 254 18336556000963406937 14415361 349 12607399996625593333 15274700 208 18186791467006328365 15604295 49 18410291419765523437 15807756 34 9655579612595351293 16728433 281 17773601512611187545 16991971 28 13686300192570298506 19611394 137 13190642528939509679 2026 5 10591776384746775820 20982279 24 11963388501486672312 21033648 29 17386281121455139762 21057603 40 11239733989264919740 22149856 69 16877944893726829238 23576562 1 16055740126538666369 24771293 8 17095521833340338330 3178227 256 15068629253467753787 3383291 50 14345794950564378345 3711267 37 18335706022604208801 4093350 32 18113899303975628346 4149490 64 10737286861931230604 44802255 64 17989202630530468727 4516262 110 17846782936613023902 45270241 37 18342181051402618182 4616759 239 16588032316561877801 504579 68 15769773567545436370 57035037 87 18410858758679168204 6201320 82 17988655043369642761 6204607 403 18189621708578403532 > 942.64 33.8 4 2.67 2.26 8.56 0.03 45.62 -0.49 -0.45 -0.11 0.01 -1.36 -1.65 > 2185.655 > 480.3 > 2 5 10 $$$$