56846677 -OEChem-04262417013D 47 49 0 0 0 0 0 0 0999 V2000 4.7053 -0.3468 -2.5582 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.4759 -2.2654 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.6493 -1.8347 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 -1.0878 1.6954 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 0.3520 0.1523 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8520 -1.7725 -0.2732 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 1.5698 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.9554 -0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.5792 -1.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -0.5610 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 2.6988 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 1.4224 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 2.7377 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 3.9210 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 2.7852 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 0.1450 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 1.5056 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 0.2180 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -0.8952 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.9766 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.8443 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.7892 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -1.2484 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -0.9943 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -0.8735 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -0.8037 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -0.4964 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 -1.3327 2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -1.1453 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 -0.8266 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 1.4677 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 1.4440 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.8374 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 3.6078 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 3.9387 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 3.9122 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 4.8572 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 1.9453 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 2.7891 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 3.7054 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -1.8547 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.3974 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -1.2097 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -0.7313 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -1.5442 3.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -0.3751 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -1.2110 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 17 2 0 0 0 0 8 16 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 26 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 47 1 0 0 0 0 M END > 56846677 > 0.8 > 1 10 8 6 4 9 7 3 5 2 > 34 1 -0.34 10 0.3 12 0.06 13 0.06 16 0.37 17 0.49 18 0.03 19 -0.18 2 -0.34 20 0.03 21 0.41 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.33 27 1.16 28 -0.15 29 -0.15 3 -0.34 30 1.2 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.27 47 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.57 9 -0.71 > 4.6 > 8 1 10 donor 1 7 acceptor 1 8 acceptor 3 11 14 15 hydrophobe 3 8 9 21 cation 5 9 10 21 24 26 rings 6 11 12 13 16 17 18 rings 6 20 22 23 25 28 29 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 19 > 0363695500000001 > 76.8634 > 40.596 > 11578080 2 17751051684471613020 12166972 35 17458060448318694478 12236239 1 17894629210838668330 12422481 6 17703522012868291489 12516196 113 18411695500192356803 12553582 1 18341890792373410671 12788726 201 18335712606508829736 13009979 54 17896875457533758194 13140716 1 18268136737956934722 14251764 30 17749108924475676899 14294032 229 17974859367005269101 15081414 286 18268422606812049401 15219462 58 17907823290485057576 15420108 30 17198802392558969320 17492 89 18047462336612747362 17980427 26 16841043298570467344 1813 80 18343869917788044949 18222031 100 18343024406410522195 19319366 153 17821720654862566498 20554085 129 10953736733517179100 20642791 268 16629667582682619648 21285901 2 18059305274574527502 21641784 216 18114755836544688124 21859007 373 17059505011217476409 221357 26 15213013834782689254 22182313 1 17559667348612630596 23522609 53 17823442451785709757 23557571 272 18130223745144795040 23559900 14 16805887415958921543 23845131 108 17123401879214042865 27425 322 13038319563861148648 3004659 81 17603580812091759690 314173 85 18202001019145981235 329604 57 17967814937754820171 3411729 13 18127686248264995352 4098825 35 16732699424275868725 439807 62 17603301544970656659 469060 322 18337401426441700529 57527293 21 17559365086479848306 59755656 520 9223228533724376913 7495541 125 18040717008610952787 8863177 126 17969790868268552091 9663363 56 18339912766681050146 > 552.93 14.2 2.84 1.88 14.73 3.74 0.75 -11.38 -1.69 1.23 -0.6 -2.47 -0.39 -0.49 > 1206.047 > 302.7 > 2 5 10 $$$$