70651882 -OEChem-04262400403D 52 53 0 0 0 0 0 0 0999 V2000 -4.0693 -0.2734 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 -2.7415 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.1868 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -1.2198 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 -1.5882 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 -1.4972 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -2.2439 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -2.3489 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 0.5109 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 1.8969 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 2.0827 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 2.8631 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 0.7521 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 2.7713 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -0.1333 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.5700 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -0.5083 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.1271 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -0.9511 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 -0.5944 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.3448 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.8097 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 0.3547 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 -0.5751 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 0.5894 1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 0.1244 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 -0.7390 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -1.2469 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 -1.8925 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 -2.0667 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -3.3282 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -1.8835 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -2.3123 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -3.4005 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 0.0949 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 0.5903 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 1.8995 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 3.1094 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 3.8514 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5441 -2.6251 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 1.7483 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 3.2483 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3808 3.3037 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 2.5683 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -1.1495 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 1.7748 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -1.9352 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 -1.3570 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7328 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2755 -0.9369 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 1.1340 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0845 0.3071 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 40 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 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 11 1 0 0 0 0 10 12 2 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 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 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 70651882 > 1 > 4 31 47 17 23 14 37 44 22 45 34 25 52 43 2 12 55 63 56 54 18 66 21 50 48 26 60 58 9 24 59 41 30 1 46 64 40 42 39 32 57 61 29 7 20 8 62 33 49 11 36 35 6 15 19 53 38 16 27 51 65 3 28 10 13 5 > 35 1 -0.56 10 -0.28 11 0.42 12 -0.29 13 0.08 14 0.14 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.4 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.36 39 0.15 4 -0.57 40 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.15 52 0.15 6 0.28 9 0.42 > 9 > 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 7 8 hydrophobe 6 13 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 04360FEA00000004 > 89.6423 > 45.672 > 10 15 18201429316687494888 10835480 77 17988921115791275856 11315181 36 18260546732212937597 11809386 21 18113337522864286419 12166972 35 17095524032658551852 12236239 1 17385726885779066230 12616971 3 16950575354111902029 12730499 353 17632858608443867366 12838862 33 18262224518575518373 13631057 29 18408882949691059859 13782708 43 18200884955353167318 14211702 104 18260271815667690562 14251751 18 18412546530576415984 14461889 52 18272927207350714562 15183329 4 16877941650757592994 15188451 53 18261386776022973034 15348495 7 18343298176174134856 1577012 14 17821738217336481332 17349148 13 17458067053899358596 1768 4 16988268898747703064 20028762 73 18409167744604286766 20681677 155 18338799992811669697 21033648 29 17917131854361917208 21054139 6 18113336414314688218 21130935 74 18411133594538669106 21236236 1 18408324376092918299 21623969 137 17489872639651525646 2303208 19 17989215815494056582 23081809 10 17603594019295211524 23402539 116 16660646224132208180 23522609 53 17605301526515249588 23559900 14 18343578508531295520 24771293 8 17967817172151333724 249057 3 18260830372143868149 25147074 1 17895486894417512500 32027 91 17841443522595363254 3383291 50 18336267946530198563 397830 11 18130781300450786672 4073 2 18342178821770583440 4340502 62 17131836486819567366 484985 159 17095820905662523499 49967989 163 17677353704710199610 5080951 261 18191000400735579580 5104073 3 18130229237980893978 5364581 5 18270392909905253480 59682541 35 18058725935490232106 6009941 240 18342737365003650289 > 511.59 20.1 2.79 1.3 12.62 0.33 0.09 -4.99 4.22 -7.89 0.13 1.58 -0.32 1.06 > 1068.651 > 290 > 2 5 10 $$$$