51191620 -OEChem-03282410563D 47 49 0 0 0 0 0 0 0999 V2000 -2.5924 -2.6087 -1.6845 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 2.2892 -1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -0.0462 1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.3127 -0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 0.6648 1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -1.1463 0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -1.2635 0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.7891 -0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -2.0718 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.3800 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.1039 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -1.0664 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -0.5936 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 0.5889 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 1.3441 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3379 0.1616 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 1.1305 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 -1.4440 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -2.9084 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 0.7037 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 0.1962 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 1.9953 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -0.1011 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3417 2.4823 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0088 0.3858 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 1.6775 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 2.4546 -2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 0.7614 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -1.8198 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -3.0668 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -1.8305 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.3472 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 0.7584 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 1.7492 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -3.6343 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -1.0803 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 2.6413 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 -1.1253 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5872 3.4883 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7766 -0.2433 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3353 2.0560 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.5514 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.7982 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 3.2458 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 0.5783 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4019 1.8223 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 0.4620 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 2 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 51191620 > 1 > 1 11 38 62 89 66 88 121 117 45 94 39 59 2 91 34 50 119 13 27 10 105 47 33 65 24 73 15 99 111 110 53 56 57 49 112 46 21 64 79 55 86 114 84 58 78 75 120 101 67 74 37 87 20 104 36 19 123 44 7 90 97 100 122 28 113 68 18 108 40 16 60 116 42 43 6 102 32 9 92 83 76 72 61 22 118 26 31 17 95 23 52 124 109 29 96 82 103 3 30 69 35 4 98 115 48 8 25 14 80 81 71 77 12 93 54 41 107 85 5 63 106 70 51 > 39 1 -0.08 10 0.12 11 0.05 12 0.57 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 0.44 19 -0.11 2 -0.36 20 0.09 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.55 7 -0.57 8 -0.49 9 0.24 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 11 18 19 rings 6 10 13 14 15 16 17 rings 6 20 22 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 030D1F4400000001 > 91.3106 > 45.673 > 10 15 17385726898036357183 10669705 176 18060702771450414375 10904742 90 18341890779662790059 11475781 23 17489594467573035956 11823591 26 18342736300162919455 12342043 65 14563356330192083370 12616971 3 18113897212979864430 12838862 33 18271228457554196065 13248334 5 17981889636454684199 13530399 1 18336546144963937040 13673619 4 13262396661267027926 14420673 8 7853559224730698689 14931854 50 16988846034482003203 15238133 3 18341050809188133136 15348495 7 16660933282624172488 15419008 145 17749942268248357860 1577012 14 18261394507270067822 16989713 51 17273684550939626615 19302320 297 18114188548795811628 20554085 129 17489574650542087866 20691028 202 18263646323763027228 20721686 146 18058728139658222288 21150785 3 13614520766373447282 21267235 1 7853570227698354707 21298829 104 18271530793514325489 21585481 151 12396308049686609977 21591340 7 18408878551544523195 22122407 14 18114195150160422073 25269216 80 16127791072774264805 2748736 6 18411985750056421301 2838139 119 18272645775281309797 306946 40 16199853056727841826 312425 54 16081375188748324161 3178227 256 16588018018831416762 3472631 163 18342463659559039839 3918712 181 18059570240146001609 397830 11 17168724019456989611 4098825 35 13182755710326774139 44880568 143 16056893402741647849 5104073 3 17386847399728536858 5470011 282 12751231515027617721 57724786 102 17604434127930806844 5911458 16 18408605863891467585 59682541 52 16558478478318631870 6058803 2 17609220400894457038 6327066 14 18202279178761640047 > 541.66 26.69 2.86 1.58 6.23 0.71 -0.78 -20.94 6.91 2.46 -1.25 -2.68 -0.62 -3.28 > 1147.964 > 304.6 > 2 5 10 $$$$