185552 -OEChem-12061804023D 69 74 0 1 0 0 0 0 0999 V2000 -0.3063 1.8302 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 2.1829 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -2.1727 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0392 0.5311 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 3.6940 1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 0.0435 -1.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4929 0.3977 -0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6511 -0.5983 -0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3722 -1.3775 -0.5834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6284 1.2846 -0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3274 0.8617 0.6555 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7253 -1.4441 0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4193 -0.1684 0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6646 -0.2630 -0.1848 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1193 -2.0467 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -2.2035 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 1.0792 0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7536 1.1676 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 0.0953 -2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -0.4327 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -0.4073 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -1.4849 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -2.7643 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -0.1646 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -1.8697 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -2.9613 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 0.2789 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 0.2108 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -1.2501 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 0.8955 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 3.4169 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0613 -0.7760 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 4.4150 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.2696 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -1.9403 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 2.0761 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.1007 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -0.9057 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -0.2868 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -2.4100 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -2.7108 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -1.9495 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -3.2663 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 1.1332 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 2.0466 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 1.3494 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -0.6907 -3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 1.0523 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -0.0341 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -1.1462 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 0.5780 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 -0.6053 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -2.3685 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -1.5623 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 -0.6072 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -3.6316 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -3.9444 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 1.3557 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -0.1519 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 0.1438 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.2277 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.2925 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 0.0522 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 -2.2537 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 1.9206 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0422 -1.2185 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 4.1360 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 4.4654 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 5.4025 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 25 2 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 31 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 2 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 185552 > 0.8 > 1 8 9 6 5 2 4 7 3 > 25 1 -0.56 10 0.28 11 0.28 12 0.14 13 0.18 17 0.28 2 -0.43 21 0.06 23 -0.29 24 -0.18 25 0.49 26 -0.14 29 -0.15 3 -0.57 30 -0.01 31 0.66 32 -0.01 33 0.06 4 -0.28 5 -0.57 56 0.15 57 0.15 64 0.15 65 0.15 66 0.15 > 4.4 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 21 27 28 hydrophobe 5 1 6 7 10 11 rings 5 4 24 29 30 32 rings 5 7 8 11 13 18 rings 6 12 14 21 23 25 26 rings 6 6 7 8 9 15 16 rings 6 6 9 10 12 14 17 rings > 33 > 8 > 2 > 0 > 0 > 0 > 1 > 1 > 0002D4D000000001 > 161.8888 > 56.714 > 10165383 225 18042133227243866140 10411042 1 18194122906886057486 10863032 1 18124592243459496342 1100329 8 18412544348701589043 11045977 3 18186807989170203611 11135609 187 18263651834791890284 11135926 11 18193546994663464388 12107698 1 18413109437975777489 12166972 35 17967538930725320806 12236239 1 17989202642797879607 12553582 1 18411411787869747316 12616971 3 18131347544717743277 12633257 1 18410004464088185394 12741549 16 17531520989350927420 12788726 201 17560539373087399505 13140716 1 18193552487815053978 13533116 47 18410859892888060193 13540713 5 17985818453160364991 13782708 43 17821445768581523619 13785724 45 18126860295477370438 14341114 176 18272090478522143451 14787075 74 18114754758734418226 14849402 71 18336554909704447117 14955137 171 18410862018570012390 15081414 286 18411697656334459142 15183329 4 10737286840435756179 15840311 113 17561358495900512072 15927050 60 17980766261924008822 17349148 13 17561361764845501021 17980427 23 17346020251575758501 1813 80 18199198299524398278 18393751 57 18198318785603333354 18785283 64 18261671596774335388 1979834 28 18059855035005674718 20691752 17 17242153863677201926 21033648 29 17822837750249319741 21267235 1 18339928100310785318 21344244 78 18201148880196480840 23559900 14 18342172310278318720 24771293 8 18057586846182071472 25147074 1 17917140728112373895 3178227 256 18409175419267142362 335352 9 18412546522028660310 3411729 13 18264491852378330881 350125 39 18410014334123699669 3633792 109 18337384951806644609 392239 28 18341908411152237651 46194498 28 17603870022119675100 5104073 3 18197774405938259459 9896288 288 17696191409747210896 9981440 41 17690273138082115792 9999458 23 18334297612379803540 > 649.78 12.97 3.59 1.44 16.42 3.16 0.52 -3.24 -3.25 -5.42 -0.1 0.14 0.05 -0.52 > 1429.332 > 352.3 > 2 5 10 $$$$