440707 -OEChem-04192407343D 55 58 0 1 0 0 0 0 0999 V2000 -3.2100 0.0991 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 0.3737 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 -2.2278 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -0.5196 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -0.0146 0.1959 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9987 1.1262 -0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4062 1.0436 0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0548 -0.3173 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2439 0.4187 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3095 -1.3397 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -0.4816 0.4826 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1247 -1.5182 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 2.3847 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 1.9540 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 2.2061 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -0.0523 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.7741 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 2.1044 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -1.7276 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -0.6792 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -0.2653 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -1.7917 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 0.7489 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 -0.5257 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -1.7729 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 1.0494 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 1.1103 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.2960 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -1.3879 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -2.1999 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 -1.6926 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -2.4339 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 3.2106 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 2.7281 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 2.2877 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 2.4530 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 3.1629 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 2.2180 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -0.9154 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -0.1305 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 0.8406 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 2.2370 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 2.9374 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -1.7212 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -2.6526 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -1.6442 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -0.6557 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 0.0997 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 0.5163 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -2.6344 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -1.9375 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 1.6593 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -2.2306 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 -2.1114 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -1.8829 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 440707 > 0.8 > 1 2 3 > 16 1 -0.68 11 0.14 17 -0.28 18 0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.34 3 -0.68 4 -0.57 49 0.4 52 0.15 55 0.4 9 0.34 > 3.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 5 5 6 9 13 14 rings 6 11 17 19 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 11 15 17 18 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 15 > 0006B98300000001 > 74.8165 > 50.846 > 10366900 7 17603867818643124904 11089746 13 12396299291762684478 11963148 33 18412257363298656166 12011746 2 18333733507021994860 12166972 35 18202286939240101608 12236239 1 17775570853140319665 12403259 226 18411411813123281361 12403259 415 18411129225644455096 12553582 1 18340192038376408964 12788726 201 18262515875570377057 12916754 54 18413670223202319513 13224815 77 18259980457432479209 13288520 33 18343024375971263229 13533116 47 17988081222030367016 13862211 1 18409445882469997066 14341114 176 18410860949434190633 14787075 74 18187082896862116171 15196674 1 18410291389410088668 17349148 13 17847062198473600159 17492 89 18410851045176750715 18186145 218 18113609062996234517 18681886 176 18411416241967299440 19591789 44 18410571781896772171 19862831 5 18334294241215467936 200 152 18131631179461642808 20028762 73 18201433722633942191 20645477 70 18335979861244682904 21033648 29 18040986345651570765 21267235 1 18411707603162172911 21857420 4 15760433418353009398 221357 26 18411135827124928268 221490 88 18410013268744684104 22393880 68 18260820475694549500 22950370 63 18412829079268466413 23402539 116 18413106143308424597 23522609 53 18124066552353649504 23559900 14 18411412929745894833 296302 2 12901551238998278728 3004659 81 18261107495516172213 335352 9 18411136918901183621 34797466 226 15502672485065239910 350125 39 18411422782727958385 4214541 1 18411137996020141677 4280585 95 17404023622444156782 465052 167 18201162143013207927 5104073 3 18343014467471240552 59755656 215 18409448051317569071 7495541 125 17846495954718125842 9709674 26 18334295417677687745 > 491.01 12.04 2.32 1.12 1.44 0.44 0.29 -4.68 -2.55 -0.65 -0.1 0.08 -0.12 0.08 > 1055.803 > 268.3 > 2 5 10 $$$$