53383420 -OEChem-05082411203D 59 62 0 1 0 0 0 0 0999 V2000 1.2845 0.2937 -2.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -0.3868 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 0.1720 1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 0.4125 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -1.1421 -1.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 2.4924 0.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -4.4988 1.5979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 0.1087 0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6968 -1.6125 -3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 1.2608 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -0.2261 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 1.7722 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -2.6132 -3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -0.4184 -3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -2.2995 -3.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.7660 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 0.9731 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 -0.5534 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 2.1438 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 4.1019 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -1.9134 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 0.1424 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 1.5347 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 3.4773 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 4.4569 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -0.1267 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 1.2655 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 0.4348 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -2.8613 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -2.2567 2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -4.1283 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -3.5508 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9030 0.7789 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -0.7637 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -1.4960 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -2.1501 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -2.9928 -4.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -3.4717 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 0.2810 -4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 0.1481 -3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -0.7552 -5.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.1042 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -2.7448 -4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.6138 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 1.4203 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 4.8772 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 -0.2963 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 2.1797 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 3.7466 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 5.4939 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 -0.7734 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9777 1.7332 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -2.6257 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -1.5404 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 -4.9031 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -3.8685 3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 1.8715 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7806 0.4266 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8980 0.4625 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 2 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 31 2 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 53383420 > 1 > 1 8 12 7 2 11 13 6 4 5 15 18 16 14 3 20 17 22 10 9 19 21 > 43 1 -0.57 10 0.3 11 0.57 12 0.12 16 0.18 17 0.09 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.16 32 0.16 33 0.28 35 0.37 4 -0.48 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.63 7 -0.62 8 0.42 9 0.3 > 7.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 9 13 14 15 hydrophobe 6 12 16 19 20 24 25 rings 6 17 22 23 26 27 28 rings 6 4 6 8 10 12 16 rings 6 7 21 29 30 31 32 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E90FC00000001 > 128.595 > 55.854 > 10032420 55 17766552826763538739 11445158 3 17603579755988435372 11578080 2 16588850266712210548 11763715 3 17541686927251947211 12128747 34 17751069220622278141 12156800 1 16962429425531597822 12160290 23 16915353697934226381 12608794 3 17974540779801586344 13583140 156 18261099739222097421 14856354 85 16966037524816324018 15324884 4 16546336352866206066 15629462 23 17407111536140640150 15815584 197 18191612902302227425 15927050 60 18119254115435215048 17980427 26 18262229031894569112 18681886 176 17561368413070227777 19319366 153 18340482382423922865 20771845 35 16841066023927407663 21756936 100 17905895030569089264 23419403 2 17241865675808954640 23558518 356 17335892864779382736 23559900 14 17603600620670566321 244849 19 17533191134354057069 25222932 49 18338806731879289763 266924 78 18044909446310227124 27425 322 18122352542590614949 469060 322 17617043189686591154 550186 7 17259940787733396852 563151 248 17988916791539560618 6669772 16 18269010820115929708 9777508 108 17688878956963724936 > 641.59 8.21 5.56 3.29 15.43 0.84 -3.85 -5.78 4.34 -7.26 0.96 1.15 4.16 -2.32 > 1397.337 > 346.1 > 2 5 10 $$$$