439546 -OEChem-04252411073D 41 40 0 1 0 0 0 0 0999 V2000 0.1058 2.8154 1.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -1.5401 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 2.7652 -0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -2.4631 0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -0.5237 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 1.2425 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 0.0380 -0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -0.1843 0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 -0.8990 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 0.4273 1.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 0.7656 0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8530 -0.3209 -0.2952 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7328 0.6547 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -0.5342 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -0.7992 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 -0.9775 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 2.1992 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.9176 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -1.5524 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 0.0390 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 -0.2348 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.3624 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 0.4887 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 1.0943 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 1.2586 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 0.5872 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.2983 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 0.3923 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -1.2201 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -1.4088 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.9228 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -1.1562 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.5198 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -1.9805 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 3.7451 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -2.3364 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 0.1472 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5113 -0.8683 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 -1.4372 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 0.4012 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 0.9637 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 18 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 439546 > 1 > 1 68 29 58 95 109 91 93 86 39 18 36 70 116 101 103 75 57 106 28 115 71 17 13 79 110 54 84 73 38 66 89 35 63 33 113 99 42 102 119 47 41 96 120 117 10 81 87 108 69 111 7 97 82 88 19 118 74 8 123 112 64 92 32 44 83 121 31 16 122 25 27 21 104 56 20 85 77 114 107 90 4 80 62 98 14 50 67 11 59 76 65 48 24 5 26 6 12 34 53 78 61 45 15 40 94 46 55 52 100 9 2 51 49 72 105 23 43 37 22 60 3 30 > 26 1 -0.65 10 -0.85 11 0.33 12 0.33 16 0.06 17 0.66 18 0.25 19 0.66 2 -0.65 20 0.66 21 0.55 26 0.36 3 -0.57 35 0.5 36 0.5 37 0.5 38 0.4 39 0.4 4 -0.57 40 0.4 41 0.4 5 -0.65 6 -0.57 7 -0.9 8 -0.7 9 -0.85 > 11 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 3 1 3 17 anion 3 2 4 19 anion 3 5 6 20 anion 4 8 9 10 21 cation > 21 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 0006B4FA00000001 > 32.5159 > 71.281 > 11646440 116 18341342149208955011 12236239 1 18060140942530591975 12516196 113 18202001027825592965 12553582 1 18339632378784784951 13533116 47 18041275475014364178 13899415 154 18342745142983441952 14170010 4 18341048618507217169 14787075 74 18338796827314978812 15048467 5 16343702149324033930 15527383 91 17846778524626757625 17492 89 18047464526929925898 17980427 26 17341516802431414781 21033648 29 16056307324890074627 21521721 280 18188499080686761040 23402539 116 18342450470163113438 23557571 272 18129674006415922204 23559900 14 18189049958193858593 3411729 13 18058158621644790568 4340502 62 16805324396331436626 4463277 17 18342178856235875421 5486654 2 18409172134207984830 59682541 35 18271519901239230058 59755656 215 18262243227231637182 7495541 125 16950856906809207509 > 377.03 13.76 2.23 1.11 15.53 1.44 -0.1 -3.3 -0.76 -0.96 -0.37 -0.46 -0.09 -0.66 > 736.263 > 223.4 > 2 5 10 $$$$