24881328 -OEChem-05042417303D 58 60 0 0 0 0 0 0 0999 V2000 10.5492 2.5583 -1.2731 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -1.3428 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2505 1.2470 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3947 0.6354 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 0.4578 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -1.1885 0.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 0.0197 0.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 -1.7014 -0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -1.8359 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 0.5025 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8997 -0.2579 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 -0.2349 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1978 0.4628 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 0.4847 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4405 -0.2892 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 -0.2567 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7267 0.4134 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 0.1017 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.5988 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -1.1519 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -0.9609 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 0.9395 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -1.0863 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 0.5893 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -1.4365 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -0.6229 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0267 -0.1592 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6265 -0.4719 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 1.0715 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4786 0.4460 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1311 1.9895 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7310 1.6768 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6538 1.5085 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 0.6217 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 -0.3630 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9088 -1.2696 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -0.3455 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 -1.2499 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1980 1.4720 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2450 0.5913 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 1.4782 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 0.6243 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4278 -0.3931 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4462 -1.3054 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 1.3424 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5275 -2.1624 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -0.9269 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 1.8692 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -1.7845 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 1.2689 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -2.3685 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.0619 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8582 -0.7427 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4434 -1.4289 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 1.3285 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9468 0.2026 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 2.9481 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0328 1.3481 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 58 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 17 1 0 0 0 0 7 53 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 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 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 M END > 24881328 > 1.4 > 1 54 76 3 61 23 71 57 64 75 37 68 56 44 8 43 2 24 73 78 42 79 50 45 62 69 58 18 28 25 12 26 51 70 74 17 67 33 77 10 31 53 66 27 49 32 15 52 41 36 60 6 11 5 19 48 34 22 40 35 38 55 47 9 30 16 65 63 72 4 29 21 20 13 7 46 39 14 59 > 40 1 -0.19 14 0.06 15 0.06 16 0.57 17 0.57 18 0.12 19 0.05 2 -0.57 20 0.4 21 0.17 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 4 -0.44 45 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 0.31 7 -0.39 8 -0.23 9 -0.42 > 13 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 6 8 9 21 26 rings 6 18 19 22 23 24 25 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA8B000000001 > 63.1852 > 45.671 > 10674148 151 17458063773282816963 11211813 74 18131345359065115248 11409948 35 12319468666873917484 12013929 2 13973964303713069575 12089408 11 18409725132316044883 12522641 33 16558751213485528679 12559415 86 16128386935230964121 12559415 90 8430319031027417959 12664476 115 16950279611976559965 14251764 46 18342736304652747027 14251920 17 18260267469081295292 14344974 52 17022906770333309465 14359421 15 13541925478109533476 15061470 23 17531242834921753101 15065858 18 16660636329107962375 15840311 113 12679166241894646266 16087824 20 18060136531757408463 16728433 110 17967250901818452957 20812841 46 13984663668674547118 21057603 199 12175627274721758188 21136928 87 8285935587737535720 21362267 2 18263627589506748236 21362267 20 10447630419284047901 21362267 313 15864897730302661168 21792934 111 12612755727050457934 232437 2 8502653723511878227 335352 9 18131627898581421367 33684 2 10737287931568043099 5381727 24 8935001478194028253 54583773 228 18413107255900769513 59584819 99 15358272597890077732 67123 10 18342173367399533331 > 608.76 53.17 1.6 1.11 126.18 0.26 -0.03 22.81 4.87 -4.53 0.25 -1.06 0.16 -1.07 > 1278.83 > 342.7 > 2 5 10 $$$$