1241177 -OEChem-05112414123D 44 48 0 0 0 0 0 0 0999 V2000 -2.5274 -1.1158 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -0.9442 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 0.0015 0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 0.3212 -0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 -0.1227 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 1.4182 -0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 1.1009 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.4488 -0.7398 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -2.7723 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 -2.6434 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -1.5604 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.3014 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -4.0302 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -3.7837 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 1.3093 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 0.5721 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -5.1706 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -5.0472 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 1.9970 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 1.9581 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.9345 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 -0.2305 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 3.3986 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 2.6125 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 3.3329 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.4343 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 4.0532 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 1.8294 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -0.7580 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -1.8251 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.5424 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -1.3487 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -4.1401 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -3.7032 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -6.1543 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -5.9350 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 1.3804 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -1.3117 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 3.9658 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 3.6945 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 3.8692 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -0.1462 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 5.1393 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 2.3152 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 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 21 2 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 1241177 > 0.8 > 1 101 161 85 13 123 22 121 126 131 96 52 79 118 65 33 125 26 138 36 81 145 11 134 6 148 14 88 119 53 165 104 7 46 159 83 9 132 61 75 44 18 82 153 71 117 167 70 57 2 103 84 106 15 47 89 164 147 8 102 41 108 86 67 160 3 163 64 38 94 37 130 59 114 151 76 155 146 10 31 120 100 35 129 42 23 30 156 150 73 77 169 58 158 135 32 55 133 113 97 28 136 12 63 140 98 29 112 4 56 166 122 168 93 141 24 152 40 78 72 16 142 25 162 110 20 139 74 17 34 45 66 124 109 90 27 60 127 143 43 50 5 48 128 21 115 107 116 91 19 137 99 87 51 105 39 49 62 144 95 157 154 68 80 149 69 111 92 54 > 40 1 -0.42 10 -0.14 11 0.42 12 0.42 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.23 2 -0.42 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 0.71 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.42 6 -0.42 7 -0.23 8 -0.23 9 -0.14 > 6 > 5 5 3 5 7 15 19 rings 5 4 6 8 16 20 rings 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings 6 9 10 13 14 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0012F05900000001 > 57.2226 > 25.585 > 10411042 1 17474388453341909894 10439779 11 17475509482813315936 10483366 6 18196075867703089327 10937287 8 18410856525285351959 1100329 8 17834118920123797011 11370993 70 18411137995978216477 11513181 2 18201434714644462550 12107183 9 18335406951768595970 12788726 201 17829904474605539774 12978246 48 18409171021257859544 138480 1 17545884823870627671 14790565 3 18337954481080433126 14844126 61 18192148419697772355 14866123 147 18409721868784757426 14932702 115 17984150524028472504 15320467 1 18338797952216881408 15400415 2 18410855417406608976 15420108 30 18265037068749546754 15463212 79 18410848888928497539 15776043 110 18114170901323507562 16719943 64 18410571803592934048 17818456 19 18336262465982090430 20028762 73 18198898120276577126 20101258 96 17616825769298322746 21133410 127 17825675447922175276 21133410 221 17198510996208377688 21796203 349 16540217570150425616 22113638 7 18335703904995213757 23559900 14 17834389026078936561 3882209 13 17190345000356653286 4403749 210 18334564742646592436 550186 7 18127706017940878190 6371009 1 18337940255737506661 6371380 46 18339928104980221350 6523845 18 17979677547242699455 6700243 42 17263323955438124926 79837 15 18336551602627108810 9981440 41 18408326558073422819 > 534.6 10.37 7.26 0.81 7.76 8.43 0.01 -12.05 -0.61 -3.69 -0.6 0.14 -0.07 -0.54 > 1188.342 > 287.7 > 2 5 10 $$$$