124025 -OEChem-04252408513D 66 72 0 1 0 0 0 0 0999 V2000 -2.5429 1.2089 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -1.1281 0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8411 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -1.2756 -1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 1.3628 1.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 4.5074 2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -1.9373 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -4.5556 3.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 -1.7941 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 0.7661 -2.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 -2.2635 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -1.8427 -2.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.3067 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8406 -0.1576 -1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8338 0.0174 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1736 0.9893 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.4559 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 1.6477 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 1.5308 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -1.7736 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 2.7048 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 0.2158 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 3.2996 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 2.3072 0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3423 1.5889 -0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0272 2.8254 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 3.3513 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -2.1887 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -2.8160 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.8886 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 1.5002 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 0.6680 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -3.2270 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -3.5401 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.7081 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 1.6808 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -0.3877 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8089 0.5766 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.8799 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -1.2339 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 0.0338 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -1.0232 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -0.4971 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 0.7291 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 4.1926 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 3.5846 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 2.8326 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 2.3445 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 3.3351 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -1.0479 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -3.0657 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 -1.8979 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 2.3783 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -3.7977 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 0.8951 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3353 2.6868 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 4.8966 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -2.5474 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -0.6110 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 1.6986 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 -4.9476 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 0.2032 -3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 -1.4845 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2068 1.7182 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 -2.9456 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8204 -2.2830 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 55 1 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 28 1 0 0 0 0 7 58 1 0 0 0 0 8 34 1 0 0 0 0 8 61 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 38 1 0 0 0 0 10 64 1 0 0 0 0 11 40 1 0 0 0 0 11 65 1 0 0 0 0 12 42 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 32 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 51 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 53 1 0 0 0 0 32 37 2 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 35 38 2 0 0 0 0 36 38 1 0 0 0 0 36 56 1 0 0 0 0 37 40 1 0 0 0 0 37 59 1 0 0 0 0 39 41 2 0 0 0 0 39 60 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 62 1 0 0 0 0 M END > 124025 > 0.8 > 1 8 11 5 10 6 2 7 9 12 4 3 > 60 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 0.7 16 -0.14 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.14 22 -0.14 23 0.14 24 0.28 25 0.42 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 0.08 35 0.08 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.68 40 0.08 41 -0.15 42 0.08 49 0.15 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.45 58 0.45 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.15 63 0.45 64 0.45 65 0.45 66 0.45 7 -0.53 8 -0.53 9 -0.53 > 3.4 > 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 15 16 18 rings 6 16 18 19 21 26 27 rings 6 17 20 28 29 33 34 rings 6 2 13 14 15 17 20 rings 6 22 30 31 35 36 38 rings 6 3 19 21 23 24 25 rings 6 32 37 39 40 41 42 rings > 42 > 5 > 0 > 0 > 0 > 0 > 1 > 986 > 0001E47900000001 > 147.1899 > 108.224 > 10165383 225 17822009783385829127 10290309 65 17620486040156824400 10693767 8 17846488262326126125 11991303 11 17313392270145179179 12107698 1 18059857242412863940 12124843 1 18410019827444498358 12202916 173 18343862200412790014 12633046 712 18050595080951181488 12788726 201 18269565944628154344 1361 87 18266765596018662718 13782708 43 18339079419036011975 13811026 1 18131626773468911852 14068700 675 18200875076601364456 14400156 260 18054510197799411225 14931854 50 18336836303493147174 15160629 131 17845101661952139399 15183329 4 18040438767628364124 15351339 4 18335694984606070570 15629462 23 17988375810275169801 18681886 176 17845638305826509951 19958102 18 18187090542241409420 20775438 99 17484775440704406398 21133410 230 17388290998140263003 21279426 13 18410292544808792051 21781051 124 17749395900983792819 21814621 53 16988558018296441851 22440779 20 16592280966133713802 23536364 44 18200307715442496757 23559900 14 18338245976406113260 23569943 247 17917441864959560639 244849 19 18124598849108667810 25223398 141 17531824565981390427 3298306 158 18335973246873448787 3383291 50 18202003218196403342 3633792 109 18260834782906138540 404807 14 16267740021923792582 4058900 60 17749957639824767667 4403749 210 16906915122554704840 45266715 3 18342452673681542754 508180 173 18202562861330617921 513532 50 17988064691143986296 5265222 85 17750529531562722799 70251023 43 17704078382657385332 9658208 31 18115582793758216259 9981440 41 16548024644016679993 > 793.91 16.28 4.45 2.66 4.59 0.77 0.03 2.11 -18.17 -1.21 5.06 -1.23 0.82 2.29 > 1814.184 > 405.1 > 2 5 10 $$$$