69197375 -OEChem-04172421033D 51 54 0 0 0 0 0 0 0999 V2000 3.1106 1.0217 -1.6259 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 -2.2613 1.2236 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -3.1311 -2.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 1.0222 1.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 3.1512 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -1.4322 0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 0.0645 0.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 -0.6797 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -0.9360 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 -2.8668 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -0.8653 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -1.7440 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -3.6290 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -0.3584 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 1.5032 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 0.9168 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 1.3973 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 2.5700 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7912 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 2.4642 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 3.0504 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3564 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 0.0701 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -1.1558 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -0.2742 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -1.5024 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 -1.0662 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 4.2361 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 0.3906 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -0.9809 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 0.1188 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -1.0186 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 -3.0383 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -3.2784 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 -0.2825 3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -1.9056 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 -1.6109 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -1.4157 -3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 -4.6892 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -3.5599 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -0.9642 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -0.4746 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 0.1044 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 2.9026 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 3.8783 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -1.5021 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 0.0626 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 -1.3442 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 4.5754 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 3.9166 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 5.0871 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69197375 > 1 > 2 50 19 25 75 68 27 23 45 77 55 26 46 21 63 28 65 72 13 16 31 9 62 57 34 76 59 24 15 18 10 29 39 37 73 69 71 22 8 74 41 35 36 56 51 52 38 30 49 44 60 54 1 48 70 7 53 14 12 43 4 11 32 61 47 42 67 17 64 33 58 40 66 3 6 20 5 > 33 1 -0.08 10 0.27 12 0.28 13 0.28 14 0.28 15 0.08 16 -0.15 17 0.05 18 0.08 19 0.33 2 -0.19 20 -0.15 21 -0.15 22 0.23 23 0.04 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.28 3 -0.56 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.81 7 -0.57 8 0.27 9 0.27 > 8.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 1 7 19 22 23 rings 6 15 16 17 18 20 21 rings 6 22 23 24 25 26 27 rings 6 3 6 9 10 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041FDE3F00000002 > 77.8899 > 45.749 > 10042902 136 18129389348304098270 10291535 26 10953748836714063021 10483366 6 18337376164245574293 10622 236 17896307044314008314 11227150 75 15837857656000959351 11227688 84 17611777855580205905 12422481 6 17346609577108000438 13583140 156 15625673695339003593 13782708 43 18272369751056331210 13828863 39 9799423251632604671 14150022 121 9438820821096322469 14347329 18 11602537641588639222 14674994 50 18272651221611636121 14844126 61 18338235964599878777 14848178 5 18129941294614747119 14950920 106 16415488129493338146 15183329 4 15430028868604457274 15188451 53 17418373623148055519 15250474 111 17531248301950858754 16120349 67 11458692873064514182 17913733 40 12463302388087652364 18603816 31 18046049468402185738 21033648 144 14131352869020712700 21033650 10 13406793354283891373 22393880 68 15864354700570842738 23536364 44 17748819731326580041 23559900 14 17968385627514447184 2838139 119 11891328790208702078 3027735 51 18411697643544749491 312425 54 16988577757618624002 328310 18 12757154562807739510 3459 110 14117516566866862223 38570 142 10953998352664888531 397830 11 18201144500500515466 46194498 28 15721378687908468039 484985 159 18411695474897118679 5080951 261 18338795611618129609 5937810 71 10807348881621721738 6126387 218 13695853850148678832 613672 6 18043244849882520048 > 545.23 15.28 4.3 2.04 19.35 1.98 0.11 -15.02 -1.7 -6.53 -1.62 -2 -1 -2.41 > 1162.474 > 307.6 > 2 5 10 $$$$