24879251 -OEChem-04262420243D 40 41 0 0 0 0 0 0 0999 V2000 -2.5360 3.2462 0.7621 I -2 0 0 0 0 0 0 0 0 0 0 0 1.0477 -2.1701 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 0.6839 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 0.0941 0.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 0.1714 0.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6695 0.5481 -0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 0.5490 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 1.4863 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.6323 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 0.2050 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.8122 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 -0.5077 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -1.1014 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -1.0454 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -0.8250 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 0.2818 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -2.1860 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -2.0696 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 1.5051 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -0.6366 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 1.5910 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -0.2053 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 1.4965 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 2.4709 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.7103 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 -1.1931 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 -1.2592 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.9920 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.7386 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 -0.1118 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 0.6132 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 1.4873 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -0.1716 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 0.1727 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -1.4881 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.9373 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -3.1492 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -2.9484 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 -1.4601 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 2.5276 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M ISO 1 1 125 M END > 24879251 > 0.8 > 2 20 64 8 54 66 50 7 12 53 65 21 31 32 18 51 57 16 47 55 39 5 63 24 37 46 52 67 41 40 35 58 62 1 45 43 19 61 25 68 34 44 30 26 3 27 33 23 48 22 11 10 4 38 60 36 49 29 15 14 59 13 28 17 42 9 56 6 > 23 1 -0.08 10 0.3 13 0.54 14 0.4 16 0.31 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.16 21 0.16 3 -0.81 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 -0.62 6 -0.62 7 0.27 8 0.27 9 0.27 > 7 > 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 acceptor 6 5 14 15 16 17 18 rings 6 6 15 16 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 1 > 1 > 2 > 017BA09300000002 > 45.1725 > 40.628 > 10411042 1 18052531369074967415 10615611 76 17822876224155283964 10670039 82 18410297978153970396 10730089 173 18412260627572838769 12107183 9 17760641474052991026 12236239 1 17967812768775217262 12390115 104 17987809506031814321 12596602 18 17313109686707703208 12616971 3 17603298276542443366 12954195 1 17917160402677418817 13177829 73 18410290281709206328 13668630 136 15554451816353834796 13994607 96 18041012755885216713 14251752 14 18412545397496210642 14251764 18 18259699004885270218 14251764 75 17767697061733943785 14573314 32 18131077025970431172 14840074 17 17458351848411198685 15183329 4 18411987945000610588 15575132 122 18040997306846090421 17844677 252 18340772653899577568 17870717 6 17845947302362543407 200 152 14045747027473989818 20281389 69 18186798088827396324 20645477 70 16056884637329989516 21033650 10 18197807465082322804 21267235 1 18341047519407000563 22061861 79 16558757801885913964 22122407 14 16298392344369216357 221357 26 17989203750345794665 2297311 6 18273219733357301509 23366157 5 18046062662093846035 23402539 116 18343013410856316685 23559900 14 18059001904086981720 2838139 119 18409722946088111405 3004659 81 18408886218704594874 32948 21 18413107282097159170 3298306 158 17846501422264774310 34797466 226 17703236229744100940 474 4 17821729433490115706 5364581 5 11675747588311073310 54446538 1 18260545611110526016 59682541 52 17417252013723274588 59755656 215 18271524213202129334 59755656 520 17385439925486119307 6299153 45 18191300482154331274 9965369 4 18336821996983418842 9981440 41 18408608037351044563 > 418.31 15.3 2.66 1.11 18.59 1.18 -0.43 3.33 -3.18 -3.14 0.27 1.62 0.29 -1.52 > 853.167 > 248.2 > 2 5 10 $$$$