53383343 -OEChem-04242415333D 53 56 0 1 0 0 0 0 0999 V2000 -1.5593 0.9251 -1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 1.5212 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.8170 -1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -0.4493 0.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -0.8526 -1.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -1.3055 0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -0.9945 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -0.0058 0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9473 0.1029 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 1.2964 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -1.7064 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -2.1424 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 0.3135 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -1.3038 -3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 0.3860 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -2.0928 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.1656 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 1.6255 2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 2.1696 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -2.5601 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -3.3194 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 0.6169 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -3.7792 2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 2.8278 3.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 3.3719 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -4.1590 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 3.7009 2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 0.3589 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 1.4721 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 2.3308 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 -0.6802 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 -1.5013 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -3.0884 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -1.9521 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -2.2800 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 1.1507 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 0.6075 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 0.2020 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -0.4769 -3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -2.1820 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 -1.5165 -4.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 0.9604 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 1.9358 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -2.3549 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -3.6282 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -4.4321 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 3.0814 3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 4.0497 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -5.1070 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 4.6358 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -0.5187 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 1.6290 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 3.2950 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 53383343 > 0.8 > 1 34 14 5 21 29 33 23 25 27 32 11 9 36 31 16 12 22 13 15 8 17 26 7 30 24 2 20 18 10 35 19 3 4 28 6 > 40 1 -0.57 10 -0.14 11 0.12 15 0.63 16 0.18 17 0.53 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.01 32 0.37 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.63 7 0.3 8 0.5 9 0.57 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 4 7 12 13 14 hydrophobe 5 3 22 28 29 30 rings 6 10 18 19 24 25 27 rings 6 11 16 20 21 23 26 rings 6 4 6 11 15 16 17 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90AF00000001 > 92.7854 > 50.807 > 10290309 65 16325138321604249848 11377469 6 17905866103642467347 11421498 54 18342174479674919263 11640471 11 18054247435388287648 11763715 3 18057863797724847779 12160290 23 17900271002859641202 12293681 160 18267862959381633624 12553582 1 17703215304753028031 12655364 131 18189884350238669282 12714826 92 15769783428996200316 12788726 201 18130787815968538607 13009979 54 17982711009814640891 13140716 1 17110202693505029490 13149001 5 17836357529470053743 133893 2 17969218928552531530 13911987 19 17749961071382493844 14022347 108 17560217224717323127 14114206 34 18343581867532993317 14787075 74 18196963099859558641 15328829 1 18124873465070040441 15775530 1 16826422126224385465 15815584 197 17479125029622787961 15842332 3 18196651796007831490 15878777 1 11648594796095738675 17980427 26 17973469623256903638 1813 80 16988275516527252277 19319366 153 18266757795803905913 20505436 4 17982479034261858368 20602899 9 18114744961634298366 21756936 100 18124910960773201736 229495 10 18044095640534841845 23419403 2 17333379398519781755 23598288 3 18129105515928217675 238 59 17604417514470129238 266924 1 18341048501994168663 266924 78 17896613790376653719 283562 15 17757301501705258962 3380486 145 17105077414314701962 376196 1 16298925624445424476 394222 165 16951385733110357986 46194498 28 17170363279493622159 469060 322 16084213135723661834 497634 4 17395618255380865908 50150288 127 18057629597832673771 57527585 21 17768569253563710756 59755656 520 18117305664375905780 633830 44 18192740898284459644 70251023 43 17559967678216208780 > 584.83 7.6 4.85 3.75 3.77 1.06 0.66 -1.69 9.23 -0.56 -5.26 -2.05 -0.24 -5.83 > 1284.171 > 314.1 > 2 5 10 $$$$