67248277 -OEChem-05032423163D 56 59 0 1 0 0 0 0 0999 V2000 2.3394 0.0447 1.4301 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -0.9310 2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 1.4603 1.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -2.0686 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -0.2465 0.1117 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.3344 -2.4424 -0.8867 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -0.0218 1.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.8314 -0.9377 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0205 -1.8881 -1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7382 0.2732 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -0.7538 -2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -1.6343 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 2.0149 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -2.1309 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -0.3651 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 3.3086 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 1.8073 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 4.3947 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 2.8932 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 0.6195 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -1.6745 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -2.7415 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 4.1869 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 0.2948 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -1.9994 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -1.5084 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.0147 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 -0.7221 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -1.1184 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 0.4140 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 0.7178 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 1.2049 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -2.8177 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -0.2150 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 1.0800 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2317 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -1.1774 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -2.3655 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.7686 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 3.4841 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 0.8112 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -2.4804 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 5.4019 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 2.7310 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.6476 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -2.4583 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -3.2468 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -3.4454 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 5.0323 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 1.0616 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 -3.0189 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 -1.2676 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 -0.9851 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 -1.6891 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 1.0416 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 1.5933 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 29 1 0 0 0 0 7 31 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 23 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 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 67248277 > 1.2 > 1 68 85 84 83 42 114 52 22 62 146 128 132 127 153 149 172 21 143 98 78 155 133 136 126 164 69 17 183 20 122 67 89 152 167 5 93 150 59 105 121 34 13 102 125 176 174 9 166 180 51 175 158 131 63 113 140 74 139 108 39 168 81 38 53 182 33 138 75 154 65 16 135 178 94 170 97 58 25 142 112 73 56 115 44 92 12 177 31 101 66 120 60 2 71 43 18 86 148 47 49 70 159 61 14 106 107 118 36 80 119 37 181 161 19 41 130 160 103 110 35 116 87 173 28 111 54 50 96 99 82 169 109 29 104 45 123 6 11 95 8 72 91 137 163 64 184 134 79 90 4 46 179 124 171 32 88 144 30 117 151 77 55 40 3 157 162 147 10 165 24 100 145 27 26 48 156 15 141 7 23 129 76 57 > 44 1 1.45 12 0.36 13 -0.14 14 0.57 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.44 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.16 3 -0.65 30 -0.15 31 0.16 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.62 8 0.5 9 0.06 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 13 16 17 18 19 23 rings 6 15 20 21 24 25 27 rings 6 5 8 9 10 11 12 rings 6 7 26 28 29 30 31 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0402209500000001 > 70.5469 > 45.691 > 10006869 2 18193826055778506935 10764073 3 17631741452204008142 1100329 8 18337393845887524677 11135609 187 17606694784236887908 12160290 23 17835479840429879236 12166972 35 18129094692716431947 12422481 6 17632298955996571060 12633257 1 18410858806830838733 12788726 201 18261948557771781066 13004483 165 18409157810249206154 14028597 1 17677316256947536962 14117953 113 18341054017624142893 14747282 305 17839484196963879010 14790565 3 17472978879488062988 14955137 171 18335709393957954683 15131766 46 15838987928637507392 15183329 4 18131633378612051146 15238133 3 18262248784718195743 15276724 80 18413387636230148844 1601671 61 18411981390232014758 16087824 20 18337391527101713149 17980427 23 17632027428538612057 21033648 29 17703499004101220627 21521721 280 8574426560538178167 21796203 349 18048637869077110945 3052486 1 18338248046036790853 345986 75 17969482879835854002 3552219 110 17895206497741077412 3737641 26 16516234150526428986 46939830 39 18130795576468801416 513202 73 18265903445315615826 5895379 119 17987535847652664113 59444896 2 17753085810440965756 6009941 240 17313103025762007475 6328613 192 18339927112103641222 7226269 152 18408042892616158279 77296 10 14117800236344891726 > 609.26 12.64 4.18 1.67 0.04 4.91 0.02 -6.54 2.06 -1.75 -0.29 -0.05 -0.23 -0.46 > 1298.032 > 337.3 > 2 5 10 $$$$