51882039 -OEChem-05062423373D 51 52 0 1 0 0 0 0 0999 V2000 1.7436 -4.0980 -0.3024 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 0.1679 -0.0027 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1580 -2.4332 -1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -1.5380 0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 0.3025 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9833 1.7781 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 0.6870 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -1.2174 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4757 2.3694 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 2.1578 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -0.1977 2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 -1.2490 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -2.0663 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -2.6196 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -1.4852 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -0.9690 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.4361 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 0.6468 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 1.5244 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 1.9458 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 2.8234 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 3.0341 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -0.2400 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 1.8667 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 2.3716 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 0.6434 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.1531 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -1.6095 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 1.8907 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6807 3.4386 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 2.7672 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 2.5009 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 0.2427 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -1.2874 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 0.0721 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -1.2696 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.3710 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -2.0814 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -3.1123 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -1.8392 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -3.2236 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.7084 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.8167 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -2.4702 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -1.6338 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -0.9996 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -0.1918 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 1.3732 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 2.1098 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 3.6709 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 4.0456 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 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 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 51882039 > 1.2 > 1 10 98 107 17 81 95 48 94 83 51 31 63 46 82 128 101 119 8 72 121 14 32 50 12 62 106 77 109 39 127 7 64 30 102 36 116 125 111 91 11 66 27 25 38 53 6 76 41 86 47 103 118 85 114 2 67 40 24 21 124 89 112 13 43 80 92 61 55 84 58 69 34 126 115 105 44 18 59 19 3 22 79 120 60 110 56 70 117 88 75 129 122 9 42 28 45 100 74 99 71 57 23 68 37 73 16 96 49 29 4 90 108 54 15 26 5 113 35 87 97 65 78 93 20 104 52 123 33 > 24 1 -0.38 12 0.3 14 0.5 15 0.3 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 -0.73 4 -0.73 41 0.37 42 0.37 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 7 0.27 8 0.27 > 9.2 > 6 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 6 17 18 19 20 21 22 rings 6 2 5 6 7 9 10 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0317A83700000001 > 38.3841 > 30.487 > 10498660 4 18131351916509270777 10670039 82 18266187321352839284 10937287 8 18340483482183119284 12173636 292 18196926897548993998 12422481 6 18045471189989677336 12633257 1 16515677853740631632 12788726 201 17839165656435215294 12978246 48 18191300683522369580 13583140 156 17750513971307705219 13965767 371 18262506023157550932 14123250 116 17978791543061112156 14251764 75 18341060691260100433 14950920 106 17240759614081597048 151778 21 18408895031196816468 15342168 16 18201162036366850113 1601671 61 18337386025300997054 20567600 299 18267856199399047880 21095088 737 18127392652668613269 21475661 188 17897438390070407813 21860390 5 18194398884008957566 21864079 5 18412261761422858932 22749437 52 18412818101406060388 22907989 373 18059278972801416015 235170 7 13470391288635416770 23559900 14 18125998265771983407 312425 83 13902193659780250099 38570 142 17243313887869657372 469060 322 17612602528019359515 474 4 18198334062110738823 49207404 50 18040444312246448440 5048184 11 18337392763587843356 5081480 168 17557162605052748646 > 441.66 9.75 4.41 1.69 2.58 1.84 0.49 -7.56 1.62 -2.81 -0.98 0.69 -0.25 -0.53 > 879.966 > 262.8 > 2 5 10 $$$$