70503939 -OEChem-04262409323D 43 44 0 0 0 0 0 0 0999 V2000 -0.5564 -1.8143 0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 0.5879 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 0.4321 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 -0.0888 -1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 0.4834 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 0.4684 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -0.6546 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.6564 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -0.6196 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 0.5533 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.8130 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 0.1111 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 1.6915 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 0.8005 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 0.0986 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 0.4433 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -2.9630 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -3.8746 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 0.2328 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 0.2864 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 0.7953 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -0.0789 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 0.6399 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 2.5533 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -1.4985 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.0936 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -0.1613 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 2.6086 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 1.0791 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -0.1808 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -2.6781 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -3.4880 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -4.1719 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -3.3569 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 -4.7742 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9584 0.7314 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 1.8322 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8016 0.0916 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 0.5971 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.0178 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 -1.1042 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 0.6715 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 0.9073 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70503939 > 0.8 > 1 34 16 37 12 40 35 32 6 15 19 41 33 13 3 38 25 11 26 21 4 23 36 24 22 20 27 18 39 30 7 14 5 9 17 31 28 10 8 29 2 > 29 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.28 19 0.71 2 -0.23 20 -0.12 21 0.28 22 0.14 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 42 0.15 43 0.15 7 0.08 8 -0.15 9 -0.15 > 7 > 5 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 5 7 8 9 10 13 rings 6 6 11 12 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433CE0300000001 > 87.248 > 25.373 > 10906281 52 18129397011053528212 11036077 3 18411983555349147599 11315181 36 15267342946156993865 11578080 2 17984695890548723568 11796584 16 15482669099917097373 12236239 1 17989203750920709937 12516196 113 9439400233342546393 12643181 29 18411705383825065718 13288520 33 16559031588728940909 13533116 47 18341331077453626650 13540713 4 18054510476765803368 14790565 3 18266742389735433928 14911166 2 18408884049102564560 15048467 5 14345797149456011180 15099037 51 18408040732252759540 15131766 46 15286791181677198414 15183329 4 17131837538505935556 15849732 13 17676211281788933606 18006028 8 10087639299488333515 18681886 176 18337104661655819889 200 152 12895074011582711712 21033650 10 17344099353861125872 21267235 1 18131634504536690457 21307412 95 18129682841364526214 21344244 181 18059023799677782782 21781051 124 18041861561297316914 22224240 67 18334856126259521843 23402539 116 18273493472713147480 23536379 177 16702303442627442648 23559900 14 16271630278371754817 23569943 247 17914627051105768894 23576562 1 17896045523153611133 26918003 58 13183018535848564636 283562 15 18270403771850937424 3004659 81 16845297116691132556 3178227 256 18334022696240225417 335352 9 18409167731871716212 340366 18 18115031921553440636 347723 3 18410009931639660072 34797466 226 15936418814316442854 3759504 43 17385725820020964210 404807 14 15190264793306485246 4073 2 18130783525481008186 4325135 7 17022621988332040247 5486654 2 18410013229968633057 59755656 215 17846218817616277277 59755656 520 18410569596127885215 6669772 16 18409450245962377046 69474 34 8214134149373401038 8272917 22 18267864996187837083 > 449.85 15.03 2.27 1.2 5.91 3.56 0.27 -5.39 2.14 -1.1 -0.28 0.23 -0.05 0.1 > 953.272 > 251.4 > 2 5 10 $$$$