5283646 -OEChem-04262410423D 77 80 0 1 0 0 0 0 0999 V2000 8.0457 0.5126 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 0.0304 -0.7103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2214 -1.0398 0.1375 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3194 0.4088 0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8648 0.5012 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9684 -0.2927 -0.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7224 -0.9784 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 1.4105 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 1.5623 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -2.3166 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 -0.7967 0.5038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0207 -1.8362 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 0.3315 -1.2370 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4860 1.7247 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -0.1208 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -2.0475 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -2.0573 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -0.7646 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 0.6543 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 1.7573 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 0.4680 1.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4397 -0.1134 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 1.8567 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 0.2296 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 -0.2007 1.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3023 0.5793 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 -1.7247 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6797 0.1606 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 2.1016 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 -0.8226 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 0.5376 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 0.0473 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 1.5600 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 2.2369 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 1.6541 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 2.5156 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -3.0481 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 -2.8031 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -0.8795 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 -2.2449 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -2.2002 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -0.0169 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 1.7117 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 2.6609 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -0.1737 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.0298 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 0.7246 -2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 -2.9364 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -2.1400 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -3.0243 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 -1.6645 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.8038 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 0.4984 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 -0.0546 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 1.6611 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.9457 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 2.6065 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4408 0.3879 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 0.3670 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -1.1895 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 2.3198 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 2.1887 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 2.2658 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 -0.2798 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 1.2993 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2308 0.5848 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 0.0268 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2946 0.3197 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 -2.2346 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4409 -2.0239 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 -2.1014 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8848 -0.8944 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4754 0.7396 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7523 0.3216 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0336 2.6002 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0746 2.4302 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 2.4554 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 5283646 > 0.8 > 7 1 3 6 5 4 2 > 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 50 0.15 66 0.4 7 -0.28 > 7 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 14 18 20 21 rings > 29 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00509F3E00000007 > 90.3577 > 50.875 > 10 15 18187082879629512424 10100884 174 17974848673560517659 10411042 1 17766002697468026230 106641 1 17967814963645956481 10693767 8 8502386515900502336 11135609 127 14764051416307806408 11456790 92 18412537692003181216 11578080 2 17487603359194254666 11646440 116 18411418423410097096 12035758 1 18187362146808208682 12166972 35 12973605534332759310 12236239 1 17632572760082640838 12788726 201 16702310018201131714 13540713 4 17898845747874046295 13540713 5 17899703654147364199 13668630 136 11169912779679578873 13782708 43 16950277399361526802 13811026 1 18187085070822417275 14251764 18 18273212023505870511 14341114 176 18409172082794769765 14849402 71 18271243944900732777 15183329 4 10447932754894334207 15461852 350 16702014301993744149 15475509 35 16951114068424995170 1577012 14 17704065192797001903 15840311 113 18131636681462786261 18608769 82 18336263526464667715 2026 5 12685910569464089672 21130935 74 18410856559962459363 21150785 3 11743839166228669697 21267235 1 18335140848205374678 21623969 137 18407761434434233882 21756936 100 18060414734079809663 21781051 124 17896055341892291946 21792934 111 18336822000898694697 22122407 14 17703236208131920417 22149856 69 18336282149812161089 22224240 67 18409167714908378163 22956985 138 14636809178794431626 23522609 53 17678205791856511813 23559900 14 18340194281383221416 23576562 1 12031203153246181969 23845131 108 17177983827135182709 24771293 8 18341326807385826628 3178227 256 18333733524201968160 350125 39 18408325484421613461 3545911 37 18409725171571883782 3633792 109 14979971250338090644 4073 2 18114471149375564563 4093350 32 17275107202161319486 4340502 62 18335138691746787030 5104073 3 18188765020592604673 5283156 175 13045942400466614881 5385378 56 18411418376028469106 59682541 35 18187366562251068553 6086070 43 16630234909708842715 9953998 17 18260548931594753059 > 590.94 21.29 2.13 1.31 17.46 0.34 -0.43 -5.61 11.1 -0.23 0.03 0.26 -0.19 0.68 > 1222.595 > 337.9 > 2 5 10 $$$$