68697286 -OEChem-04172421163D 62 64 0 1 0 0 0 0 0999 V2000 5.6833 0.0869 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 3.9318 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.2699 -0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 -3.0992 0.9378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 0.6990 -0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -2.1737 2.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 2.7301 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 1.9752 -0.6843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -2.0175 -1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0943 -2.3705 -0.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0910 -3.2577 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -3.2435 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -4.1007 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -4.4737 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 0.0774 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -2.9392 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.7102 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 2.0785 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -3.6906 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 0.0391 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 2.0050 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 2.7461 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 0.7308 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 2.7136 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 2.0859 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 2.4737 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 2.5425 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 1.0181 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1207 3.1306 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 0.8618 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -1.4071 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.4268 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -3.8709 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.9570 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -2.6429 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -3.5671 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -5.0113 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 -3.5427 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -5.0081 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -5.1664 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -1.8304 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -4.3313 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 -4.3118 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 -2.9729 3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -1.0149 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -2.1314 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -1.6544 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 3.8072 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 3.0063 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 2.6916 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 1.9891 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 3.5841 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 0.9851 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 0.4223 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 0.9559 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 0.5513 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 2.6267 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0296 4.1817 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6312 3.0952 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 0.1905 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 1.2488 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 1.6550 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 10 1 0 0 0 0 4 16 2 0 0 0 0 5 15 2 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 68697286 > 1 > 1 2 111 61 41 87 58 53 121 75 50 115 105 78 132 71 133 122 54 131 79 63 119 76 60 49 55 33 90 99 74 5 112 127 39 134 102 48 21 96 88 68 64 35 101 77 25 43 128 72 57 36 120 65 86 83 94 69 114 113 47 51 123 126 109 40 91 117 82 84 23 104 103 26 81 106 38 129 11 3 46 66 32 20 15 108 56 118 37 67 89 93 8 116 73 80 100 130 52 30 4 62 85 29 95 13 24 28 12 6 16 124 59 70 44 7 125 92 98 19 22 31 10 34 42 9 27 45 14 110 18 17 97 107 > 29 1 -0.36 10 0.25 15 0.41 16 0.44 18 0.31 19 0.06 2 -0.57 20 -0.15 21 0.71 22 -0.15 23 0.08 24 0.54 25 -0.15 27 0.3 3 -0.87 30 0.28 4 -0.7 41 0.4 45 0.15 46 0.4 47 0.4 48 0.15 5 -0.62 50 0.15 53 0.37 6 -0.85 7 -0.62 8 -0.73 9 0.37 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 donor 1 8 donor 3 26 28 29 hydrophobe 3 3 5 15 cation 3 4 6 16 cation 3 5 7 21 cation 6 17 18 20 22 23 25 rings 6 5 7 15 17 18 21 rings 6 9 10 11 12 13 14 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 18 > 04183CC600000001 > 84.5089 > 61.074 > 10050765 1 18197774604646841284 1100329 8 18118671129101025266 11578080 2 17416110918665633704 11991303 11 18333453148953228660 12156800 1 17984387945551203235 12160290 23 18194147280366221260 12293681 4 17756141554774768946 12440605 4 17977395154599381808 12788726 201 17976241753857823160 13140716 1 18270114755433841900 13540713 5 18190456263715646700 13692114 37 18129646595887062229 138480 1 17261314700632417773 13965767 371 17338197363814584962 14674994 50 18201165450354225560 14725015 67 18190187978577376803 14844126 61 18269820052305583978 14866123 147 18408595981382781282 15361156 5 18192158299119331668 15420108 30 18341605967970795695 15664445 248 17547573674216142979 15927050 60 18341045221146187334 16728300 4 17318992963586374352 20028762 73 17986384499616044399 20567600 347 18192719946859184357 21049683 118 18197468849101422081 21133410 62 18190154907640817535 21133410 90 16771273763282187051 21197605 99 18339655520559036747 21421861 104 17833554492575220577 22956985 138 17318731257785094242 23558518 356 18191862547007229868 23559900 14 17187843122041442293 238918 7 18265638561997575267 38695281 34 18270961241789546413 4015057 19 17039494259826419390 9777508 108 18200584938153332937 > 575.76 10.03 6.84 2 6.63 4.79 -1.35 -12.54 -2.04 -7.16 0.53 -0.96 3.76 -0.62 > 1207.874 > 321.2 > 2 5 10 $$$$