8069840 -OEChem-04242400293D 48 50 0 0 0 0 0 0 0999 V2000 -0.7608 1.6637 -0.7095 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 2.0885 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -2.7149 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -2.7676 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 1.5753 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 1.8252 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -0.4276 -0.6248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -0.4158 -1.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 1.0263 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -0.2234 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 0.1563 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 1.4627 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 2.5992 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 0.6923 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 1.4867 1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.6995 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -0.0082 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -2.1206 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 0.3646 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -4.1274 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 0.1313 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -4.5903 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 0.5204 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 -0.1955 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 0.7419 1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 1.9563 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -0.7067 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -0.9465 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 3.2223 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 3.2360 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1307 1.5656 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8225 -0.1314 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7081 0.4153 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 0.7311 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 2.4207 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 1.6851 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -1.4192 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -4.3478 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -4.6408 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -1.4084 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 -0.6442 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 0.9901 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -4.0691 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -4.3577 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -5.6675 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -1.2549 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 0.5557 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 2.9550 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 8069840 > 1 > 1 48 11 78 45 99 67 58 95 39 69 101 14 77 51 16 74 60 36 6 28 84 49 87 30 52 62 73 97 50 15 57 46 89 26 44 63 34 70 102 92 41 76 53 72 59 81 23 65 4 56 54 88 12 71 33 38 8 79 18 68 82 9 37 80 91 83 40 27 61 98 94 20 64 47 42 24 93 86 5 21 90 55 96 31 43 10 22 7 25 85 19 32 75 66 3 17 29 100 2 13 35 > 28 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.28 21 0.48 23 -0.04 24 -0.15 25 -0.15 26 -0.01 3 -0.43 37 0.37 4 -0.57 40 0.37 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.28 7 -0.49 8 -0.73 9 0.28 > 8.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 5 6 23 24 25 26 rings 6 2 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 007B22D000000001 > 52.4737 > 50.854 > 10 15 18334297595479892384 10074138 170 18188207731485623395 10319926 262 18340476855903098194 10692045 39 18269551642424488514 11045977 3 18202282541921531736 12035758 1 18339092561588556105 12107183 9 18335126563434188546 12422481 6 17749385910858174118 12523318 42 18267295624884022162 12616971 3 17167858703795451452 12633257 1 18335423503944846092 12788726 201 17755877655416585070 12838862 33 18408877427070187277 12925494 130 17904759973127294301 13140716 1 18193859226311801345 13533116 47 18129668483130365790 13540713 5 17825676826674079380 13914758 101 15647044937957131317 14466204 15 18409168813691843241 14844126 61 18118962731056810226 15537594 2 17458340849943945250 16120349 306 18334286574509356938 16728300 4 17314770928766004624 16994733 274 16558757776305819889 17913733 40 18338520733673664899 1813 80 16081370722594110060 18222031 100 8502365603339890260 20554085 129 18271512131421800059 212916 134 18411694379384993466 21424621 283 17774454780535570609 21859007 373 17750217141449034749 22122407 14 16630530686852848552 221357 26 8574715702474162140 22224240 67 18412831274851388073 23559900 14 18270134443800713358 25147074 1 17750805539531414908 255183 313 18341906233419266835 255183 451 9366183750487919633 2838139 119 16630519614300623392 2916195 48 18131069307645707193 3680242 22 18335140878164735344 3882209 13 17118583209396981102 4340502 62 18412265004260428094 5104073 3 18117848694471878065 5364581 5 17981031227131687592 5385378 56 18267031561319704947 58807428 26 18335144176261904854 6371009 1 18408038524787847637 7237137 82 11383843644615256915 9981440 41 18335143068471417003 > 499.61 14.89 3.98 1.28 10.96 6.55 -0.41 -11.55 -6.38 -0.59 -0.33 1.07 -0.6 0.54 > 1050.567 > 285 > 2 5 10 $$$$