60592317 -OEChem-04192420353D 50 50 0 0 0 0 0 0 0999 V2000 -4.6585 -0.2872 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 2.2772 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.3735 1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 -0.6511 0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 -0.3322 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 -1.9705 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.2771 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 0.3586 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.5144 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -3.0237 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 -0.0155 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -0.1374 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 1.2711 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 0.7947 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 1.5360 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 -1.2709 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.7722 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7733 -0.9496 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -1.0372 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 1.8604 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 -0.3336 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 -1.9503 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 2.4685 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -1.2514 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 0.3134 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -2.2480 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -1.9400 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -3.1227 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -2.7812 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -3.9976 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -1.1839 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.8424 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.5429 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -1.2821 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 -2.2561 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9059 0.0617 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2135 -0.9337 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -1.5929 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -2.0412 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 2.2164 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 2.2646 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 2.2781 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -1.4161 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 0.1696 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5746 -1.6971 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 -1.9514 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4222 -2.9634 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 3.2618 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 2.7766 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 1.5546 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 7 2 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 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 60592317 > 1 > 1 5 27 6 28 12 9 14 19 13 22 18 23 21 7 15 20 4 16 26 3 10 25 24 17 11 2 8 > 27 1 -0.36 11 0.08 12 -0.14 13 0.08 14 -0.18 15 -0.15 16 0.28 17 -0.15 19 -0.15 2 -0.36 20 0.14 21 -0.3 23 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 38 0.15 39 0.15 4 -0.66 43 0.15 44 0.15 5 0.44 6 0.3 7 0.62 8 -0.28 9 0.03 > 10 > 5 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 6 9 11 13 15 17 19 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039C90BD00000001 > 68.5889 > 25.377 > 10595046 47 18335983091023101292 11524674 6 15913047655565768687 12107183 9 17692247435420544912 12236239 1 18040429979866813116 12403259 415 17560791139163140232 12730499 353 18408321112324228306 12788726 201 17560240185649437072 13073987 5 18341045229303085290 13533116 47 18411975862603973051 13914758 101 10807938141636662961 14251764 18 18131071550114020619 14341114 176 18131347552785730601 14528608 73 18407760348730635268 14617045 38 18413108381245446190 15196674 1 18340762629113696502 15461852 350 13840274705923588938 15537594 2 18272925042355362478 17844677 252 18273495684637350376 18335252 98 18259988192995984331 18608769 82 18336547234640288731 18927931 339 18201996651686461671 20105231 36 18200886157089649902 21150785 3 16443063928378131975 21236236 1 18343018866356494881 21267235 1 18413392054986403797 21344244 181 17918005971045311446 2297311 6 18272653445745130717 23081809 10 18113335272169703720 23522609 53 18127998414519093768 23559900 14 18266731557595759216 34797466 226 18059862805060248132 350125 39 18342457045694629241 4325135 7 17531247288132847734 497634 4 18334009472009625149 5104073 3 18271515395333402531 542803 24 18187363203929520956 636775 8 18262246602495566087 > 450.74 19.56 2.49 1.05 3.52 0.27 0 4.74 -0.75 0.87 0.66 -0.53 0.02 -0.51 > 904.559 > 266 > 2 5 10 $$$$