54656362 -OEChem-04262412343D 62 65 0 1 0 0 0 0 0999 V2000 -3.4555 2.2529 1.8252 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -0.9101 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 0.8014 1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.9666 -2.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9587 -2.7492 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 -0.0292 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -0.0105 -1.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 -1.0705 1.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 0.2319 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.1810 -1.1063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0863 -0.7734 0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2749 -2.4144 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -3.1837 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -2.2673 -0.5474 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1275 0.6588 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 -2.7952 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 0.9418 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 0.2752 -3.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 0.7020 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -2.2303 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.6671 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 0.5604 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 0.4925 1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.3761 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 0.3435 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 -0.3209 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 0.6947 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7465 1.8842 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 0.4246 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 0.0463 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 2.8037 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 1.3443 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0161 -0.0662 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 2.5338 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.4946 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -1.4519 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -3.0623 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -2.1529 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -4.0608 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -3.5648 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -2.2196 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 1.4341 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 0.8908 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -2.5845 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -3.8849 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -0.4303 -3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 1.2864 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 0.1853 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.5929 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.4673 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -0.7018 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 0.2098 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 0.1563 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 -1.0258 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 0.2687 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 -0.4978 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 3.7351 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 1.1339 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 0.8370 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9855 -0.9379 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8452 -0.1815 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 3.2495 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 51 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54656362 > 1.4 > 1 61 25 15 18 41 13 37 58 82 93 115 60 111 92 69 118 12 120 86 10 44 38 32 76 56 59 63 51 72 84 95 48 91 96 5 47 4 17 16 99 122 66 53 50 87 101 89 6 33 71 74 11 14 97 78 52 117 108 90 109 27 105 34 20 103 45 64 75 29 77 94 57 2 67 65 30 49 80 70 114 24 110 73 123 22 102 7 113 26 100 31 21 68 55 98 43 8 112 39 88 36 54 85 62 19 40 106 104 107 42 119 79 3 81 23 116 9 28 46 121 35 83 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.18 29 -0.15 3 -0.36 30 0.57 31 -0.15 32 -0.15 33 0.06 34 -0.15 4 -0.57 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 28 29 31 32 34 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341FD6A00000001 > 116.7681 > 50.749 > 10076449 9 14201401595084982970 100830 39 18410012126420838889 10305334 12 17749107798883594243 10554248 39 15267071376250970264 10577160 103 10447344550565621062 10674148 151 18333730231164773922 10794284 68 17168433666698703468 10928967 22 10015286985523145517 11135609 149 16198210256304216860 11146851 88 18334009485179733677 11374522 101 18260266373975586764 11434127 23 17845372155040663817 12422481 6 18187085031350242127 13103583 49 17022624199697105955 13811026 1 17846784001058330382 14040222 275 15984833679207257512 14856354 85 16950285139024852923 14950920 106 16661222467584066171 15021287 119 17676775352375715764 15131766 46 17900548075933418652 15142383 8 18411133637530078768 15461852 350 18131627919876851559 15669420 48 17346591994471739303 15776043 110 17458064876155703099 15849732 13 18260548905498180636 19246450 95 18259980453285484418 20567600 254 18131063805918889741 21033648 144 18130231467797031087 21033648 29 18130774703296305634 21859007 373 18273490174399817176 22440779 20 14562516376022200607 2260408 40 16226049950938983818 23522609 53 17168729499703384412 2838139 119 15626508302179521546 3388396 114 17845643730592218897 3459 39 18273215317851651899 3737641 26 14852149698840103256 4366758 6 18335410237381316095 484989 97 9222936093880548158 5028188 123 18113344137515043646 6086070 43 17274809285923491482 9981440 41 18187934954840852659 999808 66 13479130190126494018 > 657.28 20.22 2.95 2.21 22.1 1.77 0.86 -8.9 -5.71 -5.69 0.32 0.25 -0.37 1.32 > 1394.78 > 363.2 > 2 5 10 $$$$