73679 -OEChem-03292402043D 37 37 0 1 0 0 0 0 0999 V2000 3.0298 1.7785 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -2.0287 0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -2.2328 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -0.9429 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 1.2520 -0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.3885 0.4811 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2473 0.2725 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -0.3750 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 0.1514 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -0.0430 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -0.0484 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.0917 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 1.3166 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -1.1722 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 0.1301 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 1.5523 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -0.0906 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -1.4507 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -0.2654 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 -0.5784 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -1.0207 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 0.7092 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -1.1311 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.3536 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 0.3557 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 2.3160 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 1.1874 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -0.4342 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 0.0025 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 1.7130 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 2.3293 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 1.6943 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -1.1012 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 0.0115 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 0.6229 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 2.2337 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.6113 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 73679 > 0.6 > 27 11 25 22 29 18 13 24 33 26 31 32 34 7 30 23 20 5 9 19 16 4 2 21 8 14 10 28 1 17 15 3 12 6 > 14 1 -0.68 10 0.06 12 0.39 13 0.02 14 0.63 2 -0.44 26 0.15 3 -0.57 36 0.4 37 0.4 4 -0.13 5 -0.62 6 0.42 7 -0.03 > 4 > 7 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 3 acceptor 1 5 acceptor 3 9 16 17 hydrophobe 6 4 5 7 12 13 14 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00011FCF0000001B > 43.1076 > 35.522 > 10922049 32 17989494008999922751 10980938 120 18334010554008892027 11132069 177 18271795835476123621 11543360 7 15984807285978406301 12916748 109 18202568388678869833 12932764 1 17894618284230786364 13140716 1 18191296280990500225 13221675 6 18260547831159906903 13380535 21 18334581239008879579 13538477 17 17603868944293795170 13571099 22 15123516895569544692 13675066 3 17775846826459076833 13760787 19 16805609195755018547 14144814 61 18335696139762517777 14993402 34 18408046216878517461 15309172 13 18408036299883433323 15375462 6 15285355098424843374 16945 1 18335688438759419156 17834072 14 9871467582421021911 1813 80 16952519192882802418 18186145 218 18131347484108250317 18522853 295 18408035200403421594 19026448 4 16702297979428814775 20559304 39 18114451272160864528 20645476 183 17386008416126595926 20645477 56 17131823313574257689 20645477 70 16081078256263416739 22485316 2 12179845017840246561 22854114 59 18408036321384689153 2334 1 17902506326434681348 23402539 116 14764347098930940249 23557571 272 18055917851375198958 23559900 14 17917995018229196588 2748010 2 18047183334982407812 276578 36 18409450254250760786 465052 167 17676493860746494387 495365 180 16774070795982051650 4990 188 17917437501097921951 633830 44 18272651246858986453 69090 78 17489583485262584479 > 322.28 8.11 1.65 1.29 5.68 0.34 0.02 -1.26 -0.09 0.08 0.25 -1.34 -0.07 -0.25 > 653.358 > 188.6 > 2 5 10 $$$$