54725343 -OEChem-04162416583D 58 62 0 0 0 0 0 0 0999 V2000 -0.4096 -1.1186 1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.7916 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 1.5089 -2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -0.5529 -2.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -0.0304 -1.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -1.4806 -1.6652 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 1.0159 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 0.2417 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.1667 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 2.2908 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -0.7194 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 0.1001 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 0.6281 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -0.6447 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -1.4480 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -0.7396 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 3.4400 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -1.0762 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -1.5352 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 2.3047 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 4.6032 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -2.5171 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.7586 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 0.3467 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -2.3106 -2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0336 -1.7561 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -2.3548 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 3.4493 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 3.4679 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 4.6171 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -3.1842 1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -1.5716 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1378 -2.7992 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -2.3748 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 1.3206 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 1.4482 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 5.5076 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 -2.8661 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -0.1377 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 0.6875 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 -0.5114 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 1.1634 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -3.3652 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 -2.0209 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -2.1846 -3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 -1.5006 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -2.9906 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 4.3886 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 3.3552 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 2.6492 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.4791 3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 5.5226 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -4.0040 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7632 -1.5736 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -1.2392 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 0.1978 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 -3.3143 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -3.0106 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 55 1 0 0 0 0 2 12 1 0 0 0 0 2 56 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 20 29 1 0 0 0 0 20 36 1 0 0 0 0 21 30 1 0 0 0 0 21 37 1 0 0 0 0 22 31 1 0 0 0 0 22 38 1 0 0 0 0 23 32 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 33 1 0 0 0 0 26 46 1 0 0 0 0 27 34 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 54725343 > 0.8 > 2 3 6 4 8 1 5 7 > 48 1 -0.53 10 -0.14 11 0.05 12 0.05 13 0.62 14 0.62 15 0.03 16 0.03 17 -0.14 18 0.12 19 0.12 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 0.3 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 46 0.15 47 0.15 5 -0.48 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 56 0.45 57 0.15 58 0.15 6 -0.48 7 0.42 8 -0.12 9 -0.12 > 3 > 9 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 17 20 21 29 30 rings 6 15 18 22 26 31 33 rings 6 16 19 23 27 32 34 rings 6 5 8 11 13 15 18 rings 6 6 9 12 14 16 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03430ADF00000002 > 128.2366 > 45.721 > 10074138 170 18051980212093659601 10165383 225 17330574540342614693 10305334 12 16684820924489635418 10721379 63 17824847734292209197 10930396 42 17837444736623384194 11488393 25 18044383952687927536 11578080 2 17749947885848992045 11763715 3 17896618193461878996 12160290 23 17908717132665624204 12363563 72 18411143527964561706 12788726 201 18050548665149657227 131258 38 17180301983976729163 131258 43 18339943553982405590 13134695 92 18200864192732080945 13383668 1 17539673013188206619 13540713 4 17897429809247554487 13681431 1 18341900735175371020 13782708 43 18190749820577941787 13965767 371 14907085719670599123 140371 6 18267588996382215484 14068700 675 17821721716204369074 14840074 17 17703781579053165120 14955137 171 18056771055361129524 15131766 46 15838128058677970600 15219462 58 18052514605479702570 15361156 5 17987237729624856140 15775530 1 18120077627826938085 16114785 44 17911242715275140649 1813 80 18130239215089689027 19315092 285 17024002957756684776 20600515 1 18335983064805151757 21049683 118 16976444418967043448 21120745 212 18268733644333299920 21304303 282 17688857649462066341 21344244 78 17703523185209734811 21796203 349 18123218902050511874 22440779 20 17124284915931241918 22956985 138 17972873945842727490 23559900 14 17896310493288245359 3380486 145 17987492914700494708 44802255 64 16176295761133592054 463206 1 18260552259425391787 469060 322 17828498963559042365 6004065 56 18200574987146391383 6086070 43 18337657660786687777 613672 6 18343022159937424671 6669772 16 17692548014839783724 6679774 75 17613420561335794032 7226269 152 18194674874365263029 81228 2 18125729976017544444 9658208 31 17409385978905813072 > 666.26 9.46 5.21 2.46 1.47 6.6 0.83 -12.91 -1.51 -0.38 -2.09 -0.58 -0.1 1.8 > 1494.95 > 349.2 > 2 5 10 $$$$