70531101 -OEChem-05042417543D 53 56 0 1 0 0 0 0 0999 V2000 -6.7828 0.1372 1.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 1.3509 0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -1.9526 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 3.3575 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 -0.0270 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -0.4621 0.4350 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9008 -0.5442 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6030 0.5872 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9233 -1.1348 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 0.8803 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 0.0544 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 -1.1328 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -1.0687 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1214 1.8864 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 -1.3442 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4760 2.2005 -2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -0.8425 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -1.6979 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.5915 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 1.1077 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -2.6973 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 0.2522 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 -1.1820 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -3.0551 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -3.5508 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 2.4649 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 0.7539 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 2.9606 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 2.1070 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 1.5062 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -0.5581 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -2.1507 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 -0.0462 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 1.2592 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 0.7975 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 0.5778 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 -1.9190 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 -1.2351 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 -1.8355 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -1.5212 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0160 1.4990 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 2.8156 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 0.4393 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 2.6285 -3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2960 2.9243 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 1.2976 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -3.1456 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -3.7425 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -4.6042 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 4.0130 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 2.5038 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 2.9227 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 -0.9448 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 52 1 0 0 0 0 5 27 1 0 0 0 0 5 53 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 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 37 1 0 0 0 0 12 38 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 21 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 70531101 > 0.8 > 1 101 32 98 31 74 110 86 56 104 17 7 35 29 67 54 85 45 97 34 64 40 73 42 109 41 116 30 46 55 44 9 20 80 103 108 83 38 22 33 26 43 53 24 96 102 4 28 65 112 5 61 13 58 92 78 88 72 106 89 60 59 39 2 69 90 36 3 91 105 117 113 50 12 77 114 81 75 37 48 93 21 14 52 23 18 95 27 70 68 76 66 62 57 87 100 6 47 63 49 51 11 16 19 8 82 115 94 10 111 84 71 79 25 15 107 99 > 34 1 -0.56 11 0.27 12 0.28 13 0.37 15 0.1 17 0.09 18 0.09 19 0.4 2 -0.57 20 0.09 21 -0.15 22 0.09 23 0.4 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.57 4 -0.53 43 0.4 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.45 53 0.45 6 -0.81 7 -0.87 8 0.55 9 0.27 > 7 > 13 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 7 cation 1 7 donor 5 1 6 8 9 12 rings 6 15 17 18 21 24 25 rings 6 17 18 19 20 22 23 rings 6 20 22 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 77 > 0434381D00000001 > 88.8965 > 66.013 > 10 15 18187651356994775915 10411042 1 17909277880103384190 10763959 59 18333730238684251789 10835480 77 18336263449740825197 11497681 19 18128532864293307255 12236239 1 17417818326916078531 12403259 415 18260833696263301899 12717326 135 16299771068232521149 12730499 353 18410865373060802986 12769317 202 18343578555801887457 12838862 33 18272077319733982568 13402501 40 18335140894843405313 13878862 14 18339906152399785444 14117953 113 18343866598701348654 14556957 393 17346598531259600161 14790565 3 18197501933534714798 15183329 4 18131067130397695677 15320295 198 18334294262849197157 15326921 28 15831107904379120456 15475509 35 16950553356186503842 15483637 11 18124321497312156753 16079462 125 18113897131443940607 16087824 20 18413113853534973688 18335252 114 18342734079627592598 20157964 124 18342176652827936223 20715895 44 18343302608954345928 21033648 144 18412266151597185127 21033648 29 17822013091106654679 21585483 110 18412258437435092405 21859007 373 17822846481996706957 22121540 332 17897427428907408069 23081809 10 16917352498536338883 23559900 14 18337954485686728099 23845131 108 18336266837706027450 255183 451 17557436375291361758 3178227 256 18411146848464593474 335352 9 18342746243586761614 350125 39 18412269441156998944 3882209 13 17398932896149401971 4073 2 18116160037320938947 484989 97 18337395920894766548 5104073 3 18262248746353829283 59755656 215 18410014316748307436 6697151 62 17903057951182770751 9995097 60 18407761439256455383 > 557.5 19.73 3.67 1.28 30.28 0.26 -0.31 -12.16 -2.72 -3.41 -0.67 3.51 -0.37 4.3 > 1218.21 > 301.3 > 2 5 10 $$$$