56695878 -OEChem-04182423143D 67 71 0 0 0 0 0 0 0999 V2000 -8.2902 0.2757 0.3420 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6214 -1.6848 1.0031 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0166 0.0891 2.0945 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -4.3525 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -3.1417 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -0.5117 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.3913 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 1.3832 0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 1.1580 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 3.3785 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 3.9919 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 4.0279 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 5.5116 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 5.5475 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 6.1517 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 1.8674 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.8161 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.1737 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.0395 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -1.8509 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -1.2211 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -0.8061 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.1812 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -0.7674 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -2.2074 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -0.9949 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 -0.8896 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -2.9961 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -0.0194 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 -2.3890 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 -0.2641 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 0.6064 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 0.4839 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 -0.3948 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -5.0180 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -2.4403 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 3.6052 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 3.7401 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 3.5663 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 3.6279 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 3.7783 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 5.7683 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 5.9222 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 5.9832 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4772 5.8063 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 6.0152 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 7.2314 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -1.2211 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 0.1160 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 0.8191 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.1367 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 -2.8066 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.0518 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -0.9260 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -2.1815 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -2.7010 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -0.4743 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -1.4815 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 0.1073 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 1.1895 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 0.9791 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -6.0927 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 -4.8303 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -4.6904 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0024 -3.1938 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -1.8320 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3841 -1.8592 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 30 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 16 1 0 0 0 0 8 19 2 0 0 0 0 9 16 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 56695878 > 1 > 12 171 113 62 125 139 101 45 71 123 152 50 68 102 86 140 70 159 19 92 79 49 162 146 1 42 37 155 143 130 29 119 136 149 137 145 151 24 133 76 56 28 98 81 105 61 44 150 138 142 147 10 18 170 157 165 55 166 167 73 95 84 124 83 27 156 169 158 99 172 94 11 54 148 58 109 85 91 31 163 129 77 35 65 128 100 115 16 30 97 118 36 66 160 47 59 127 64 141 72 168 120 121 82 144 164 134 38 5 26 41 46 93 60 75 112 20 107 33 80 117 122 57 78 161 23 39 114 135 3 154 126 67 4 40 108 6 111 131 53 15 153 87 110 69 74 51 7 32 96 88 63 17 90 34 106 116 2 132 104 52 21 22 103 25 8 48 89 14 13 43 9 > 36 1 -0.34 10 0.14 16 0.48 17 0.37 18 0.37 19 0.41 2 -0.34 20 0.37 21 0.37 23 0.31 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.34 30 0.08 31 -0.14 32 -0.15 33 -0.15 34 1.16 35 0.28 36 0.28 4 -0.36 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 7 -0.84 8 -0.62 9 -0.62 > 8.4 > 10 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 19 cation 3 8 9 16 cation 6 10 11 12 13 14 15 rings 6 22 23 25 26 28 30 rings 6 24 27 29 31 32 33 rings 6 6 7 17 18 20 21 rings 6 8 9 16 19 22 23 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03611C460000000C > 136.0177 > 50.928 > 102385 1 17977660132933729698 10411042 1 18337954464248834106 10675989 125 18056761159235026944 10937287 8 17834670878976164292 11062273 29 18337677537642588460 11331351 85 17774439378592780164 11991303 11 16752425488155930670 12166972 35 18272367559884246401 12522641 24 18334014991390669227 12741549 16 17894906283895790444 12788726 201 17902215738339384482 13165053 371 18272083920851459896 13540713 5 17915728985057637911 13590594 115 18338513024018081416 13782708 43 17749107747623664971 13785724 45 18056207877331785118 14114211 80 17687757446608845685 14294032 229 16629145173494873857 14849402 71 18410298037898098161 14918310 93 17416693441059823678 15021287 119 18342449319006136199 15082195 135 18051671515798706887 15131766 46 18054223508906482277 15183329 4 18340477868756302775 15400415 2 17617655901095135037 15419008 47 17895472527319033613 15439362 3 17979638163342960060 15483637 11 17475510578526153678 16988056 13 18336813256725608172 16992779 147 18197223753025449713 19301679 30 18122904223304394106 19302320 297 18198922322887178745 19304671 126 17414174708427856041 19311894 1 17906168447849347533 20238998 120 18339354168226026536 21033648 29 17677034837953392421 21049683 271 18261115162871624652 21133410 127 17751630181547906869 2132832 1 18059575754503818152 22033318 11 17843426011237889913 22122407 14 18271260399679638097 23522609 53 17772771574821229721 23559900 14 18338789108852579122 24771293 8 18057018390280744522 24771750 20 18189065359635164662 249057 25 17774995830856671517 3178227 256 18409167701596396698 376196 1 17972873937094264632 397830 11 17969511592515095627 4144715 1 18187652410095037625 44317340 157 18338793541944643605 4625314 4 18410007763825965863 4760202 170 18265316332593404693 57307002 103 18337679719037678331 57724786 102 18340769346927974085 6058803 2 17841978168434560278 6697151 62 18191840410455415007 68570916 9 18270964674159791535 9962374 69 18340193172796901687 > 687.38 17.65 7.56 1.39 34.98 11.74 0.16 -10.82 -3.53 -17.61 0.49 1.86 0.57 0.52 > 1490.213 > 378.4 > 2 5 10 $$$$