2814266 -OEChem-05231319053D 45 47 0 0 0 0 0 0 0999 V2000 6.3787 -0.4644 -0.0444 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -2.2486 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.7301 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -0.5262 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 -0.5863 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 1.4583 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 0.4477 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 2.7418 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1682 0.8449 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 1.8814 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 0.0083 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 0.0321 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 -0.9078 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -0.8841 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 -1.3540 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.8617 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -2.8246 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -1.0406 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -2.4006 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -0.1521 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 0.7471 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 0.9246 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 2.0887 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 1.8459 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7935 0.5000 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 3.4963 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 2.5572 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 3.1841 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9683 0.6227 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0235 1.5306 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4787 -0.0904 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2344 2.6006 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6072 2.3739 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 1.0298 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 0.3413 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 0.3629 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -1.2704 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -1.2286 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.8831 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -3.1394 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 0.9233 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -1.3076 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 3.0739 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2593 2.6190 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7695 0.0370 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 21 2 0 0 0 0 4 16 2 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 2814266 > 0.8 > 1 5 7 23 18 27 24 4 11 17 3 13 20 22 10 14 19 12 21 26 2 6 9 16 8 25 15 > 33 1 -0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.39 17 -0.15 18 0.12 19 -0.15 2 -0.17 20 0.16 21 0.71 22 -0.05 23 -0.15 24 -0.15 25 -0.11 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.55 6 0.14 7 -0.14 > 6 > 6 1 3 acceptor 1 5 donor 4 6 8 9 10 hydrophobe 5 1 22 23 24 25 rings 6 4 16 17 18 19 20 rings 6 7 11 12 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002AF13A00000001 > 87.1232 > 30.446 > 10 15 18040437685560212779 10209105 3 18266458699954024686 10669705 176 18341611538021568383 10674148 151 12031791358108703655 11578821 258 18122341544451234220 12293681 160 17846782909704160010 12422481 6 17313105271544672540 12633257 1 16153719742884669759 12838862 33 18339626893584358424 13167372 99 18410855465167096600 13248334 5 18050568435238853811 13668630 136 11096163045715274661 13690498 29 17345178095132502295 13947920 75 16343708711997009593 14123256 34 9583518728527486908 14257110 125 18411981360567760875 14394314 77 18270125600511738113 14856354 85 15647057100740011114 14931854 50 17846219921169963529 15064981 113 16558189280953955388 15183329 4 16271931510588228422 15289351 153 18340764841554305432 15350500 55 17750224838673506965 15510800 12 11671767300230922965 15519825 34 15936986248632473121 15716309 27 11386363751130550080 1577012 14 18412257355192965366 15778101 99 18410575114786365975 16087824 20 18409450272190960820 1768 4 18341341045908963673 17780758 139 12324235062569730343 18335252 114 18341606002040474892 18608769 82 18340491170829057995 190975 80 7925908167531993142 19427546 20 18200870794640407103 19438510 23 18260551108404694323 19611394 137 17897459495887542339 20281389 69 18334295374796579864 20621476 66 18409450314844357596 21033648 144 18261668187134681823 21033648 29 18337944714456697280 21033650 10 14764076623434482075 21095123 293 17603592958860828988 21279426 13 18343029891384654006 21298829 104 18342179929973067961 21307412 95 12247381395007632181 21585482 111 18263645057059470181 21756936 100 18341048601280096223 21774942 28 17703233910493572208 22288116 15 17346307250576484743 22864921 47 10663549119795835508 270888 7 18410854335279259913 2748736 6 18410848867501445352 2838139 119 18271804661597000228 3411729 13 18334575707576409706 4015057 19 12103558745148330838 4073 2 18186806910912204090 445580 204 18131352985982663641 44880568 143 14045745911188942178 465052 167 7997969085647793914 50009960 94 11742188744254434228 504843 32 18130505335459000007 5104073 3 17967814929381774883 5385378 56 18260827064886953882 54039377 194 9295285053751520232 543368 44 18342738495244291173 5470011 282 12895068535605067264 59682541 52 17203059495771116502 6327066 14 18411133624233843711 6328613 192 18337111276153466076 636775 72 18342735269381766424 7226269 152 18202288030425447904 7970288 3 9007062357022536313 999808 66 10519982690784547077 > 496.64 22.3 2.75 0.98 14.78 0.28 0.1 -18.57 0.21 -0.25 -0.05 -1.71 -0.12 0.08 > 1062.789 > 278.7 > 2 5 10 $$$$