67193859 -OEChem-05032419143D 73 76 0 1 0 0 0 0 0999 V2000 -2.7794 -4.4686 -0.7646 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 -0.4958 2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 2.1880 -1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 2.4537 1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -0.1938 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 1.5007 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 1.3252 -0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 0.6504 -0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0499 -0.2427 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4926 -1.1660 1.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0703 -1.4402 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 1.0444 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 0.1828 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -0.8292 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -0.4650 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 2.6161 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 0.8809 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 1.8162 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 2.1248 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 1.4608 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -1.5062 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 3.3861 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 3.6649 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 0.9168 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 1.3344 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.5369 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -2.0169 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -1.9963 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 0.2840 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 -0.5135 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -0.6397 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -3.0179 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -1.5166 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -2.9973 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 0.1481 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 -1.5014 2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -3.5081 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 1.5347 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3769 -0.8373 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 0.3600 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 -2.0781 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -2.2609 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -1.6801 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 0.2396 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 1.3183 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 -1.1082 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.8805 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 2.4193 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 2.8826 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 2.7998 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 3.6983 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 4.2936 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 4.2517 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 3.3011 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 4.3746 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 0.1301 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.5526 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 1.7406 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 2.0382 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 0.6124 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -1.6244 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2177 -1.4574 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 -3.4269 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -1.6861 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -0.4504 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -2.0337 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 -3.3814 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6608 -0.8816 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7721 0.4122 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1774 0.8040 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 -1.2043 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -1.5756 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -2.5024 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 12 1 0 0 0 0 3 48 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 18 49 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 67193859 > 1 > 1 55 21 37 96 80 63 57 89 78 65 59 32 70 14 66 103 98 81 60 94 53 71 85 90 30 99 104 23 101 82 35 43 76 27 75 84 62 54 67 93 48 52 11 31 61 40 97 86 51 73 3 87 95 34 12 39 24 83 74 102 15 25 100 105 16 4 91 45 18 26 44 56 50 33 69 49 2 42 29 72 79 10 13 47 17 19 58 77 46 88 36 9 68 6 22 7 20 64 38 92 8 5 41 28 > 42 1 -0.19 10 0.28 11 0.37 12 0.28 13 0.41 14 -0.15 16 0.2 17 0.12 18 0.16 19 0.57 2 -0.68 20 -0.14 24 0.3 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.14 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 0.14 36 0.14 37 0.19 4 -0.57 46 0.4 47 0.15 48 0.4 49 0.15 5 -0.84 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 7 -0.48 8 0.37 > 8 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 22 23 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 29 30 31 rings 6 21 27 28 32 34 37 rings 6 6 13 14 15 17 18 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 04014C0300000001 > 158.6379 > 55.821 > 10119406 146 18270692952705891470 11007060 377 18334301959372335296 11135926 11 18266451015476258709 11488393 25 17415010049390719079 11513181 2 17986114011424821911 11578080 2 17344335903215442842 11607047 403 15187637343100550101 12156800 1 15761562613185127443 12788726 201 18410581703656114418 131258 38 17103978379349532443 13140716 1 18198623430778130766 13692115 27 17842278360984533838 13911987 19 18410568484226831895 14068700 675 18201429299244738829 14856354 85 18273496796901557007 14866123 147 18410005567853258130 15328829 1 18041547084366410178 17492 54 18411414030032592927 17980427 23 17968958404400333029 19958102 18 18059863843914982158 20775438 99 15972668897147828895 21796203 349 17977704040505151753 23559900 14 18113616833035951197 23569943 247 17058103086626739142 25147074 1 18260266395882394028 3383291 50 18342735209072622434 392239 28 18340781385605104929 4403749 210 18338223882709396192 484989 97 18194109953955952263 5085150 59 18339911611593108825 5171179 24 17626121749417247415 57527358 35 16227193559707630991 6009941 240 17022901250762615075 6086070 43 17916306220045463224 70251023 43 17402325370683989363 9896288 288 17915185619975848385 > 721.62 15.23 4.05 1.98 19.85 1.15 -0.29 -1.64 -0.79 -4.05 0.38 -0.73 0.29 -1.45 > 1557.169 > 401.7 > 2 5 10 $$$$