10145345 -OEChem-10091914123D 68 70 0 1 0 0 0 0 0999 V2000 4.9102 2.6807 2.3851 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 3.4592 0.3785 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5592 1.9483 1.1717 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 3.1658 -1.3500 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 1.1390 -1.7965 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4690 2.1354 -0.0107 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -1.9798 2.7835 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 -1.6620 3.0243 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -2.6467 1.2384 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -4.0082 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -3.6106 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 2.7431 -2.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.8228 -0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 2.0781 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 0.6928 -0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5203 -1.4273 -1.5656 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2050 0.0756 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 0.4772 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -0.7803 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -1.8572 -3.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 1.4670 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 2.4421 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -0.9873 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -1.5717 -3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -3.1810 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 1.2374 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 3.0173 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 0.0148 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.6524 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 2.3081 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 4.4347 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 0.4289 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 2.1560 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -5.1657 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -0.3037 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 1.4235 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 0.1936 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -4.7258 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -5.9770 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 1.9545 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -1.6187 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 0.1321 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -1.9557 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 0.5664 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 0.2314 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -2.9286 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -1.3492 -3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 2.4245 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 3.5081 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 2.2244 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -1.9095 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -0.5009 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -2.0278 -4.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -1.9914 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -0.1804 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 5.0501 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 4.4757 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 4.8523 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 0.0596 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 3.1141 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -5.7910 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2326 -0.3778 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -4.2503 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -3.9955 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -5.5813 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -6.8832 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 -6.2654 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -5.3831 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 40 1 0 0 0 0 5 40 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 41 1 0 0 0 0 9 41 1 0 0 0 0 10 25 1 0 0 0 0 10 34 1 0 0 0 0 11 25 2 0 0 0 0 12 27 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 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 21 48 1 0 0 0 0 22 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 36 2 0 0 0 0 33 60 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 10145345 > 1.2 > 2 30 29 34 31 20 3 38 25 19 6 17 21 36 13 22 15 11 37 32 28 24 9 12 4 10 23 16 7 27 39 33 8 26 1 18 35 40 14 5 > 42 1 -0.34 10 -0.43 11 -0.57 12 -0.57 13 -0.48 14 -0.66 15 0.44 16 0.3 18 -0.14 19 0.12 2 -0.34 21 -0.15 22 0.44 23 -0.15 25 0.78 26 -0.14 27 0.57 28 -0.15 29 -0.14 3 -0.34 30 1.16 31 0.06 32 -0.15 33 -0.15 34 0.28 35 -0.14 36 -0.14 37 -0.15 4 -0.34 40 1.16 41 1.16 48 0.15 5 -0.34 51 0.15 55 0.15 59 0.15 6 -0.34 60 0.15 62 0.15 7 -0.34 8 -0.34 9 -0.34 > 11.8 > 7 1 11 acceptor 1 12 acceptor 1 24 hydrophobe 3 34 38 39 hydrophobe 6 13 15 16 17 18 19 rings 6 18 19 21 23 26 28 rings 6 29 32 33 35 36 37 rings > 41 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 009ACE4100000002 > 104.3581 > 35.547 > 10074138 170 17981297270453544210 10675989 125 17829037724672955417 10906281 52 18339095808484306225 11007060 377 17700682124299386344 11828532 37 17386298709525805097 140371 6 18262811678537316357 15324884 4 18265359307424309738 15475509 84 17473827702611911986 15775530 1 17763179142701191972 15815584 197 18340784670880318973 17809404 112 18262814981671972521 19315092 285 17773020965611484851 21033648 29 18200021966888762240 21703447 108 18049717417131690224 21987440 362 15217479909402017173 23559900 14 18117012004265733540 23572383 38 18334296444264750201 23845131 108 18341038697180190770 354706 109 18266720532615067328 4403749 210 18266169720582440240 45266715 3 18044085766599856375 469060 322 18194945547235162300 6669772 16 18336541621892927651 > 750.73 11.01 6.9 2.48 4.07 8.41 -0.78 -10.22 3.82 -3.43 -0.29 1.54 1.15 3.38 > 1604.173 > 417.7 > 2 5 10 $$$$