67603173 -OEChem-04252402353D 44 46 0 1 0 0 0 0 0999 V2000 -3.0479 -2.1242 -0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -0.4879 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 2.5150 1.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 0.1067 -1.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6399 0.9243 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 0.8299 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -0.4544 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 0.5457 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 1.3821 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 2.0912 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 1.2364 -3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -0.6300 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -1.5969 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.1786 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 1.0057 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -0.9824 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 2.8443 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -0.1632 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -2.1063 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -0.3307 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.4732 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -3.3181 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 0.0073 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.7949 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 1.7418 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 0.1703 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 2.4281 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.9896 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 1.6665 -4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 0.3707 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.3123 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -2.0998 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 1.0769 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.6353 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 3.7672 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -2.9956 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 0.1638 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 -1.8691 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -4.1381 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 -3.2160 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -3.5541 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -0.3407 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4256 -0.3739 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 1.1019 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 9 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 67603173 > 0.8 > 1 6 13 7 9 3 11 10 12 5 8 4 2 > 29 1 -0.36 10 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.16 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.29 5 -0.14 7 -0.14 9 0.31 > 5 > 7 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 6 3 5 8 9 10 17 rings 6 7 13 14 19 20 21 rings 6 8 9 12 15 16 18 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04078AE500000001 > 94.0486 > 35.558 > 10165383 225 12252180723884839229 10906281 52 17774737406447620865 11578080 2 18188188958495107612 12236239 1 18333454226852706642 12553582 1 18128839532713868535 12633257 1 17989209252314529803 12788726 201 18342188729917439384 13004483 165 18262505984275992104 13083527 12 17487598948115154605 13140716 1 18058455472883332843 13544653 18 18113899330140076962 13583140 156 17558241269426052322 14022347 108 17913805836056675613 14081887 123 18059003982956245178 14115302 16 18261403281476835655 14178342 30 17700710466571937585 14341114 328 18343020004422471984 14787075 74 18266741479782420728 15375462 189 18408886252299312418 15475509 35 18044110166187980619 16752209 62 18198644158775760469 16945 1 18058755545000025509 17349148 13 17560797749724398365 1813 80 17822865160720118126 18186145 218 14346072092109049405 18915476 22 16155148042754067644 200 152 18114179705367796082 20511986 3 18188197732912059856 20600515 1 18060427901790494081 21250096 35 18410570682385170626 21452121 71 18410856611443199920 21756936 100 12390640088904480674 22079108 93 13542167403517788932 23184049 29 18271810189103781113 232386 152 18342183279645898124 23366157 5 18050566541078544545 23402539 116 17917703574944524509 23419403 2 18049122757941579788 23526113 38 14779844775237714108 23557571 272 17560254530513254740 23559900 14 17701558220386437412 339767 52 18411411808828048059 3411729 13 17630599235954506496 392239 28 18340759442880693754 46194498 28 16298672788490225135 463206 1 18334576875401267675 5104073 3 17915469496487851555 5902787 121 18200880689669290069 633830 44 14779549049622591343 6442390 28 14620499147751523716 81228 2 17558581060999443225 > 456.61 9.37 2.81 1.83 1.21 0.65 -1.58 5.58 2.24 0.66 0.67 -0.98 -1.04 -1.88 > 989.384 > 250.5 > 2 5 10 $$$$