44234025 -OEChem-04162407303D 62 63 0 0 0 0 0 0 0999 V2000 -8.1182 3.2609 -0.0598 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -2.4485 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0792 1.3324 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -0.0996 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 1.5642 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 1.3372 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 -0.1003 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 0.4306 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -1.0358 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -0.7316 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0806 1.6344 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9980 2.9446 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 0.6810 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2717 -1.8662 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -0.2544 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -0.0793 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 1.2766 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0534 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -0.9822 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -2.0294 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -2.0092 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -1.3919 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -2.7419 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -1.3786 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 0.2644 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 1.6085 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0568 -0.7208 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7783 1.9675 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4039 -0.3617 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7646 0.9824 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0958 1.5923 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4456 2.0066 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 -0.2146 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0804 -0.3740 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9474 -0.9926 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6373 -2.0614 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 2.3819 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 1.9160 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 0.6724 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 3.7022 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 2.9088 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 3.3100 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 1.6667 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -2.6460 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -1.5480 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 -2.3235 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -1.2320 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 2.0443 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 1.3948 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 1.5261 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -2.0260 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.0521 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -2.9751 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -0.8278 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -3.8237 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -2.4717 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -2.5170 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 0.6783 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 2.3863 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 -1.7802 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1638 -1.1378 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6217 0.5261 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 62 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 M END > 44234025 > 1 > 1 12 13 21 30 27 34 24 15 35 2 28 44 10 33 23 42 8 31 38 41 29 32 25 39 6 26 5 11 7 3 40 9 17 20 43 14 22 4 16 36 37 18 19 > 37 1 -0.19 10 -0.28 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.14 23 0.14 24 0.62 25 0.12 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.53 30 0.08 4 -0.55 43 0.15 47 0.15 5 0.14 51 0.15 52 0.15 53 0.15 54 0.15 58 0.37 59 0.15 60 0.15 61 0.15 62 0.45 8 -0.14 9 0.14 > 7.8 > 8 1 17 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 donor 3 5 11 12 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 7 8 9 10 rings > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 6 > 02A2F52900000001 > 86.6612 > 40.596 > 10 15 18260548926904211491 10625338 131 18339918229900998217 10904742 90 18407758136105501299 11181472 205 18411703145455579218 12013929 2 18410013209332806986 12539745 222 13045937994184072335 13248334 5 18052540967921276895 13530399 1 18115033025877793284 13673619 4 13118001110827483511 14118638 360 16271655489940779267 14428016 86 18272374157312793155 15183329 4 17989210373860383970 15461852 350 17775281712127345783 1577012 14 18411976992132983414 15840311 113 18260269642724656574 15890870 6 18342737404317141227 16758388 162 18336818724455729504 16989713 51 17344901035651587223 19302320 297 18335145314586578637 20105231 36 14056999404272493658 20505436 4 18410567392768198283 21150785 3 12175621780587588470 21585482 111 18335699383070157117 21792934 111 18131344225356954720 21895431 317 12607139370459309316 22149856 69 18186800301679779924 24771293 8 18411141304242374837 306946 40 16773504561006260984 3178227 256 13840265901224664522 3711267 37 18339935890775026416 4073 2 18041002876981115811 437795 83 17775290418342709065 4461854 278 13767931225592721593 4874694 18 13326850042431480390 54039377 194 8862938382139379587 5719381 82 10015863185392172117 6201320 82 17915755176454504905 636775 72 18409731721809122857 9663363 56 16917348140009177338 9953998 17 16950284031540241611 9962374 69 13335028252425978411 > 593.39 38.55 2.86 0.99 19.09 0.63 0.3 21.81 -2.01 2.12 0.38 -1.26 -0.27 -1.77 > 1230.344 > 341 > 2 5 10 $$$$