69220254 -OEChem-05132413153D 52 55 0 1 0 0 0 0 0999 V2000 1.1271 3.3517 1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 -0.8095 -0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -1.7988 1.6716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 0.4330 0.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.2036 -0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 2.7258 0.1837 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6508 -1.0789 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.3643 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -0.7817 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -0.0216 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 2.7570 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 -1.7232 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -2.1507 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -2.3559 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -0.2808 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 2.8161 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 2.7267 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -2.5868 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -1.5478 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -1.2714 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -3.4266 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 2.8448 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 2.7554 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 -1.6678 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 2.8145 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -3.8230 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.7548 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -2.9436 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -1.2793 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 3.3683 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.7279 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -2.4074 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.4586 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -3.1925 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 0.5153 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 2.8380 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 2.6668 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -3.5721 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -1.7197 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.2780 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -4.1242 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 2.8892 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 2.7266 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 2.8340 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -4.8171 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 4.2689 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 4.4570 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 2.8962 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -3.3162 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 -0.4682 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7707 -2.1331 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -1.4946 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 69220254 > 1 > 1 99 28 128 124 77 55 144 108 53 45 75 65 116 76 135 91 82 80 93 17 30 32 62 136 106 149 111 118 140 40 10 148 139 142 67 121 38 74 104 89 31 78 117 138 120 23 92 2 4 125 133 107 21 95 141 100 132 72 126 14 137 87 68 146 98 105 58 109 25 22 49 42 134 27 60 143 97 85 96 26 59 147 19 71 37 113 3 115 35 110 112 114 39 64 81 46 83 24 88 103 122 44 41 43 48 131 61 123 56 127 33 8 9 145 84 52 90 51 20 79 73 54 36 50 34 57 15 69 94 11 63 102 7 6 130 86 70 16 119 66 101 18 47 13 29 129 12 5 > 42 1 -0.56 10 0.31 11 -0.14 12 0.51 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.28 3 -0.87 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.62 6 0.57 8 0.48 9 0.41 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 3 3 4 9 cation 3 4 5 8 cation 6 11 16 17 22 23 25 rings 6 13 20 21 24 26 28 rings 6 4 5 7 8 9 10 rings 6 7 10 14 15 18 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0420379E00000001 > 103.7053 > 45.844 > 10764073 3 17902191763800309488 10930396 42 17475218577038742904 11513181 2 18057594559542207423 11578080 2 17918273147763682954 12788726 201 18335990757672002882 13122387 1 16969127148157450375 13149001 5 18341609266189655240 1361 2 15744166315888253431 14114206 34 18050546474711731141 14251757 5 18337402543017224070 14537116 161 18192686013298844239 15210252 30 17459186450867110749 15815584 197 17829607619509100962 17093844 170 18118951731919890737 17492 54 17898283906196448501 17909252 39 18270969062755992342 19311894 1 17982453698265213583 19930381 70 17546448242308378375 20600515 1 16809243219187270004 20764821 26 17980487758738087399 20775438 99 17910356741242688095 21304303 94 17691399711902684679 21344244 181 17911249316565982383 221357 26 18409450289016947487 23419403 2 17560222670709415954 238 59 16823613978028072327 238918 7 17909532201826753656 24941158 1 16986845030219165425 26353 1 18192445262252226974 35225 105 18119514458645270087 4066623 53 18190720081205493383 463206 1 17472946556001387493 5081480 168 18050876560455091215 5171179 24 18271811280600864352 563151 97 17896058593915972678 6287921 2 17184487940486456371 > 570.12 8.1 5.91 1.79 1.65 1.74 0.13 -4.49 -5.04 -3.01 0.73 0.36 0.31 1.41 > 1246.487 > 307.4 > 2 5 10 $$$$