71542989 -OEChem-05132408183D 49 52 0 1 0 0 0 0 0999 V2000 2.8435 -2.2275 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 2.8401 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.4405 -0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 0.2691 1.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 0.6081 1.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -1.6425 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1224 -2.2734 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.9022 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -0.1634 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 0.3796 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -0.0837 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 0.6699 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 1.7809 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -0.1150 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 2.0457 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 2.6020 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -3.4848 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 0.2504 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -0.4872 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 0.5980 2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 -4.0570 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 0.2313 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 -0.4974 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -0.1377 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.9959 3.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 4.2412 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.7896 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -3.3628 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -1.9087 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -2.4012 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -2.3033 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 0.2378 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.2578 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 3.6652 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -4.1917 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -3.3582 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.7560 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -3.3749 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -4.1858 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -5.0248 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 0.5087 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -0.7802 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -0.1420 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 0.1127 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 1.4628 3.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 1.7132 3.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 4.7191 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 4.4627 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 4.6681 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 71542989 > 0.8 > 1 9 5 3 7 11 10 12 8 2 4 6 13 > 30 1 -0.56 10 0.1 11 0.41 12 -0.15 13 -0.15 15 0.08 16 -0.15 17 0.28 18 0.31 19 -0.15 2 -0.36 20 0.48 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.42 8 0.37 9 -0.14 > 4.8 > 8 1 1 acceptor 1 2 acceptor 3 3 4 11 cation 3 4 5 20 cation 6 14 18 19 22 23 24 rings 6 3 6 7 8 9 10 rings 6 4 5 11 14 18 20 rings 6 9 10 12 13 15 16 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0443A8CD00000001 > 101.446 > 40.793 > 10411042 1 18049153381211653718 11578080 2 17313970548614645117 11582403 64 16954742610803171429 11640471 11 17702407124619370649 11725454 13 17532350136649584349 12166972 35 18198888249956537851 12236239 1 17846500331247511517 12549972 3 17459197295691291697 12553582 1 18122356674771113910 12788726 201 16890032696702407490 13009979 54 17846215501590632211 13134695 92 18189616051615090910 13140716 1 18265060305028390056 133893 2 18410859845569391450 13583140 156 18186807988722122195 13782708 43 17603877650667765227 13911987 19 18118128206132063580 13965767 371 16622383004821790675 14844126 61 17398373240461978250 15842332 3 17917721162376451395 17138139 8 17413852551451125591 17349148 13 18130216056621195903 17980427 23 17774145808872307674 1813 80 18054792784745233814 18222031 100 18197773298370037638 18681886 176 17132113580707895084 192875 21 18270109111493088275 20511986 3 17917986183355186640 20645477 70 18259982665130143202 20739085 24 18199188387183354094 21033648 29 17458061581868463333 21033650 10 16555414264362391992 21065201 7 15792027648790626827 2132832 1 18129370510545824745 21756936 100 17485681386972867736 23557571 272 16588034519288737093 23559900 14 18334850589525041882 23569917 315 18198060477458989054 23598291 2 17774452593996056125 244849 19 17676774197445965345 25147074 1 17988931041444437505 283562 15 17689997164721361134 3004659 81 17917703583386766615 474 4 18341617078513367172 48014 12 16177624555444612601 495365 180 17385994049234059747 513202 73 17403460667953187846 57527295 17 17388806492941539555 5895379 119 16916519042488203880 6034566 193 17684380829225091588 633830 44 17985012468293241252 7471813 234 18268135466646153638 7615 1 17917996031693499753 9981440 41 18047461516009385650 > 508.39 9.64 4.02 2.28 3.88 0.21 1.75 -1.35 -1.4 -10.32 0.63 3.64 0.04 -2.71 > 1109.764 > 274.6 > 2 5 10 $$$$