3009355 -OEChem-04262422323D 76 79 0 1 0 0 0 0 0999 V2000 -8.9278 -1.2082 -0.1998 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 -2.0863 1.6665 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6564 -2.9722 -0.2263 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 3.4137 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 -2.3130 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -0.2541 -0.6785 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0013 0.8923 -0.3950 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9661 -0.9481 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1152 0.4162 -0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 1.5389 1.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -0.9820 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.0561 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 -2.2152 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 0.9614 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.7604 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5433 -1.1074 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.3521 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 0.2805 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -1.8355 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -1.4255 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 1.5724 0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2351 2.4099 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 2.9194 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -1.2848 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 0.6954 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.3497 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 0.2885 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 0.2969 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 -0.5168 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 -0.5083 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -0.4256 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 0.6626 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -0.9152 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 4.6963 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 -1.4798 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 0.8458 2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8412 -1.7752 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 1.3606 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.8478 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -0.6045 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -2.7922 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -2.9267 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 0.7535 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.6590 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 2.5699 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.4731 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.9700 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.1540 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.0386 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 0.8769 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 0.8863 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.7436 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -1.3132 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -2.1642 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -0.6133 -3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.9440 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 1.7958 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 1.6652 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 3.0386 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 3.0550 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 3.6675 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 2.8068 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 0.5876 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 0.6046 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -0.8289 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4281 -0.8084 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8942 5.0192 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 4.6532 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 5.4233 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -1.3647 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5382 -1.4142 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -2.4783 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 1.0756 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3558 1.6763 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.0543 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 2.0506 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 3009355 > 1.2 > 1 49 48 56 50 22 32 65 63 20 58 53 19 5 44 66 29 59 64 37 69 24 46 21 52 31 55 28 70 26 54 57 60 2 23 71 7 25 15 18 40 17 16 47 61 34 45 67 3 36 38 39 62 68 14 11 27 33 51 12 4 41 9 13 43 8 10 30 35 6 42 > 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 > 10.4 > 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 002DEB4B00000001 > 112.8189 > 50.75 > 10 15 18202281415806611519 10674148 151 11455891356455767030 11146851 88 17604157007988169915 11991303 11 16558452154949378396 12098696 120 9583252638809731651 12120059 9 13190336894561386296 12373685 5 16515959281535823397 12522641 126 18044380649810994116 12596602 18 18189052015208887368 12643181 29 8502652597529443812 12977781 61 15649555028250819170 13008946 282 17023757847883694932 13560911 23 17894916213275382265 13692114 37 18261959643499927962 13782708 43 18194124014924491990 13811026 1 18341611495456614301 14118638 360 18187363190559530635 14849402 71 17060051618213805392 15183329 4 16588030086697916514 15728490 51 18410009974447265470 1577012 14 17895479111910254816 15840311 113 18335706083540483236 17686467 74 18411138069672922009 19315958 150 16988575563697223623 19611394 137 18341335569023677763 21130935 74 18189332381926104746 21223535 225 13695859282665052559 21772528 278 15626218031326268421 22149856 69 17987535761695179107 23559900 14 10881982595787749430 24771293 8 18202008728939461817 249057 25 17386019355234226325 2747138 104 18413110575983680019 3383291 50 18260271875665273331 3418910 222 18341059565804725228 3633792 109 16225767423911043711 397830 11 18272090452699228485 4149490 64 16733843020212842307 437795 51 17989481940257800816 4403749 210 18340480085127947077 4461854 278 17989211481651366799 474113 269 14418398989428958144 563151 40 15841541994515471742 59682541 35 18272934955181631259 6004065 56 16588029030426034374 6086070 43 12179853826944934189 6126387 218 15140952972300613151 6523845 18 17749671797827068862 6697151 62 14562537279659301702 9689198 14 13830129520196597866 > 723.56 26.98 3.23 1.8 0.95 2.85 -0.12 -6.12 -8.06 5.72 0.29 -1.81 -0.36 2.36 > 1535.739 > 406.8 > 2 5 10 $$$$