69159273 -OEChem-04192400223D 43 46 0 1 0 0 0 0 0999 V2000 7.1300 0.8050 1.5010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -2.3986 0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 -0.4163 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 0.6181 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 2.2474 -0.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 2.8641 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -0.0181 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0704 -0.6150 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 -1.6144 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -1.0125 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 0.0562 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 0.9740 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 0.5708 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -1.5504 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 0.5960 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 1.5826 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -0.7658 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -1.0112 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 0.0647 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 1.2175 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -1.1024 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 3.1269 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 -0.1095 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -3.3525 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 -0.7564 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 -0.8218 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 0.1850 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -1.1157 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -1.9228 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -2.5085 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 1.3060 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -2.3891 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.4378 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -1.5221 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -1.4402 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 1.9819 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 4.1610 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -4.3280 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -3.1504 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -3.4358 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4428 -0.9814 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -1.6416 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4306 0.0836 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 2 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 69159273 > 0.8 > 1 15 6 10 8 11 9 12 14 7 13 4 3 5 2 > 30 1 -0.11 10 -0.14 11 0.1 12 0.17 14 -0.15 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 0.11 2 -0.36 20 -0.15 21 0.08 22 0.47 23 0.08 24 0.28 25 0.28 3 -0.36 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.87 5 -0.62 6 -0.62 7 0.51 9 0.14 > 3.8 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 5 6 22 cation 6 10 11 14 15 18 19 rings 6 13 16 17 20 21 23 rings 6 4 7 8 9 10 11 rings 6 5 6 12 13 16 22 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041F496900000001 > 99.1346 > 55.881 > 10 15 18271515482266515184 10319926 262 18266447712783473698 10906281 52 18267606696464564525 11045977 3 18271807900076051436 11370993 144 17702678635118752698 11646440 116 18336841852780830291 12035758 1 18338816575901783723 12236239 1 16950286187133366584 12403259 415 18131349666716547164 12516196 113 18272932730219734281 12788726 201 18114458964252321201 12838862 33 18334841819760336331 13140716 1 18265343991865805123 13402501 40 18343585126885689043 13668630 136 14707209903171999744 13782708 43 18058455305316785974 14341114 176 18412830162154100032 14386348 63 18342462521181780790 1454969 45 18270398416479945148 14790565 3 17330842318932485977 14844126 61 18261674891046335835 15099037 37 18411138034795867924 15183329 4 9223239555011144124 15961568 22 18187932815741976028 17349148 13 16588313765393692296 17492 89 17832146392047993955 1768 85 17559659806909042000 17844677 252 18411706448502025912 1813 80 17603873290658365476 19141452 34 18201442501926227239 20511986 3 17313370202428437224 20600515 1 18338814359208236733 20642791 13 18271249309857801293 21267235 1 18334866026064128457 21623969 137 17775567529336766414 21792934 111 18410015434189436529 21792961 116 17988650650081438710 22122407 14 16200441285893409715 22224240 67 17774996925451001626 2297311 6 18338807727578057116 23402539 116 18411134715234638669 23557571 272 18341621369248882572 23559900 14 18337669840549561553 23845131 108 17260485669135094209 283562 15 18339078165143107225 3004659 81 17895199925691917526 3009799 131 18334006178128216765 335352 9 18335421288474450461 3383291 50 18261398897033522427 339767 52 17822010912756609771 3882209 13 17333908237817688198 4073 2 18411141329463350906 4280585 95 18261667173089609877 5104073 3 18199465468423806634 5364581 5 18197487635879140344 59682541 35 18272364334817357898 59755656 215 18334858281648016526 6004065 56 18200869690907164591 67856867 119 18041569160430168644 9709674 26 18269845215748903294 > 493.75 15.17 2.77 1.1 9.94 0.28 -0.07 -2.91 4.2 -2.65 -0.07 1.04 -0.28 1.96 > 1073.754 > 277.2 > 2 5 10 $$$$