71044145 -OEChem-04262414073D 55 59 0 1 0 0 0 0 0999 V2000 -3.5365 2.0072 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1248 -1.1585 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -3.5679 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 0.9244 0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 1.5565 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -1.7093 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 1.1858 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 0.7304 -0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5373 -0.1439 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -0.3488 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -2.3560 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -1.2043 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -1.4647 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -0.0269 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 0.4424 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -2.3603 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 0.9308 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -1.1525 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -2.0842 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 0.1867 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 0.0925 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.4123 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 1.2430 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 1.8125 -2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 1.8828 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 0.2104 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.9648 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 2.4648 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 1.4489 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 2.5754 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 3.2597 2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -3.1122 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -2.8118 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 1.5029 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 1.4177 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -0.0288 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -2.5499 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -2.8619 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -2.2533 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -3.1871 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 2.7616 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 2.0542 -3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1321 1.3116 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 1.4439 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 1.2920 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -0.6453 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -3.1992 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -3.8891 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -2.2679 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 3.3639 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 3.5475 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 3.7475 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 3.9003 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 3.2027 3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 0.6777 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 5 55 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 15 34 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 71044145 > 0.8 > 1 > 31 1 -0.56 10 0.08 11 0.44 12 -0.14 13 -0.12 14 0.34 15 -0.15 16 0.62 18 -0.14 19 0.42 2 -0.43 20 0.66 22 0.14 23 0.31 25 0.28 26 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 34 0.15 4 -0.57 46 0.15 5 -0.53 50 0.15 51 0.15 55 0.45 6 -0.47 7 -0.62 8 0.48 9 -0.14 > 4.8 > 12 1 1 acceptor 1 24 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 10 11 12 14 rings 6 2 8 9 13 19 20 rings 6 21 23 26 28 29 30 rings 6 6 9 10 13 15 16 rings 6 7 12 14 18 21 23 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043C0C3100000001 > 99.6099 > 61.147 > 10 15 17894067411693804801 10411042 1 17904761073604448690 10595046 47 18342176691255814562 11497681 19 18268424810536441615 12107183 9 17980768129902330658 12403259 415 18113899317139182783 12788726 201 17632585911325411777 14341114 176 18410017615388770155 14394314 77 18272097071798973953 14739800 52 18130493224352033296 14790565 3 18339367340225578554 15064981 113 17273687668141286972 15081414 286 18335422353120509500 15183329 4 18411422783138973302 15196674 1 18408602560861351766 15289351 153 18130498718264395512 15475509 8 17697336022943204134 16112460 7 18338241453557189416 17349148 13 17988361464266956938 17844677 252 18341621369164564322 18608769 82 18192152805171039963 21033648 144 18335416846439114557 21033648 29 17240483555317232365 21033650 10 17131291064036954192 21236236 1 18337952414916431183 21279426 13 18336827494336095814 21421861 104 17750218263257820866 21859007 373 17460013107691593068 23559900 14 18341610391829789274 335352 9 18336543812089281198 350125 39 18336828696604743201 3545911 37 18409167748877368988 3633792 109 18336816490977984773 4073 2 18113624529411208578 460360 51 18264791933554106202 5104073 3 18260268538095512418 59755656 215 18409168823115000580 > 598.66 15.07 3.66 1.21 7.99 0.81 0.15 -7.06 1.66 1.13 -0.69 -2.11 -0.98 -0.31 > 1340.358 > 316.8 > 2 5 10 $$$$