56588821 -OEChem-04262408563D 55 57 0 1 0 0 0 0 0999 V2000 2.5443 4.0539 1.7815 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 4.3498 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 2.6458 0.7683 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -0.5927 0.3571 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -1.3689 -1.6591 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 0.2795 -0.9768 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 1.8327 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 2.6343 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -1.8651 0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.1257 -1.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 -3.3642 -0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 0.2710 -0.9906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0763 0.4265 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -0.6106 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -2.0651 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.0879 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -0.5165 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -2.9509 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -3.6815 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 2.1105 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 0.8151 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 1.7697 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -3.2165 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 2.8600 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 1.5645 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 2.5869 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -2.3111 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -3.6908 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -1.8799 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 3.3904 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -3.2596 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -2.3542 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.9113 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3591 3.0859 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 0.6499 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -4.1383 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 -1.3409 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 0.4070 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 -0.5437 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -3.5544 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -2.5765 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 -3.5990 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -3.2514 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -4.7672 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 2.3355 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 0.0199 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 3.6521 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 1.3428 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -1.9367 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -4.4024 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -3.6298 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 -2.0306 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1265 3.0128 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 3.8871 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 3.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 22 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 28 50 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 56588821 > 1 > 1 11 119 121 12 166 112 151 159 55 141 104 77 79 152 23 140 97 128 171 83 131 82 150 76 87 90 146 129 61 65 93 143 160 167 42 51 111 64 155 19 88 69 164 38 154 173 45 134 108 153 105 21 73 58 72 139 74 116 60 107 25 145 89 59 114 4 26 49 130 162 158 48 47 85 133 20 109 95 124 174 80 123 86 126 138 29 127 144 35 91 81 71 84 170 28 46 168 132 40 163 67 66 101 117 149 75 96 102 57 37 98 125 2 165 115 54 136 148 172 22 15 17 137 52 56 120 3 92 68 70 113 135 122 50 39 169 147 6 9 34 103 62 157 8 7 63 106 32 78 16 30 118 43 99 110 13 53 33 41 142 94 24 156 14 27 44 10 100 36 161 18 31 5 > 43 1 -0.34 10 -0.7 11 -0.82 12 0.53 13 -0.12 14 -0.04 15 0.55 16 -0.14 17 0.14 18 0.37 19 0.51 2 -0.34 20 -0.15 21 -0.15 22 0.71 23 -0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 1.16 31 -0.15 32 -0.15 33 1.16 34 0.28 36 0.4 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 6 -0.34 7 -0.43 8 -0.57 9 -0.52 > 8.4 > 6 1 11 donor 1 8 acceptor 4 9 10 11 15 cation 6 16 20 21 24 25 26 rings 6 23 27 28 29 31 32 rings 6 9 10 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035F7A1500000001 > 85.466 > 30.447 > 10032420 55 17822015293792232162 10290309 65 18123469638236753377 10675989 125 17762037141193032767 10864689 126 18340207376511718740 1100329 8 18411695487745096686 11112241 14 17202176673337356120 11513181 2 17699580439623868102 12156800 1 14715979882608950654 12422481 6 18125696102522753984 12553582 1 18195518191240798804 12788726 201 17544198181560354323 13122387 1 16682315111645685270 13140716 1 18409165553711237289 14117953 113 18052249601443803734 14178342 30 18050843626429626908 14725015 67 18188498006924410395 14955137 171 18126875761749665399 19319366 153 17896042036083641618 20691752 17 17971464354629617638 20715895 44 17103681038868521029 20764821 26 18265030553352178324 23559900 14 18341886360247022065 3298306 158 18337391522394490359 350125 39 18410304601441309857 35225 105 17267232748701251002 463206 1 18190463766521820090 5265222 85 17689728871432169124 56638632 33 17606386671244947802 57527585 103 16671054510755619650 6004065 56 18051671288772270213 6287921 2 18196093463497720166 > 629.38 8.48 6.22 1.53 4.7 1.93 -0.18 2.83 -0.37 -3.09 -0.97 -0.08 -0.36 1.4 > 1357.083 > 348.1 > 2 5 10 $$$$