6454455 -OEChem-06181301453D 41 42 0 1 0 0 0 0 0999 V2000 -3.8868 0.6968 0.6007 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.6944 2.3480 -0.4579 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -2.2472 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -0.6858 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 1.7066 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -3.7958 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 3.1917 -0.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -4.4792 -0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 0.3903 2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 1.2267 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 3.6729 -0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 2.9350 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 1.4082 -1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -1.0066 -0.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -0.2274 1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 0.8531 -2.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 2.0117 1.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 0.7105 3.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -2.3445 -0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0108 -0.1106 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -2.0540 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2731 1.0162 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -1.2861 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -0.3745 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -3.2079 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 2.1703 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 0.8861 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -3.4046 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -2.8022 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -1.5016 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -1.9448 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -0.5182 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -0.8558 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.0619 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -3.3089 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -3.3738 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 1.4473 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -0.1583 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 1.0500 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 4.2020 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 3.3367 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 23 1 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 28 2 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 28 36 1 0 0 0 0 M END > 6454455 > 1 > 1 45 37 96 19 42 118 4 112 63 117 46 73 121 120 85 116 25 104 59 105 15 107 17 49 60 115 84 108 125 98 23 91 99 47 35 52 68 87 90 93 65 40 57 18 8 106 92 56 128 122 16 27 53 86 75 31 51 61 62 28 36 76 89 126 113 124 102 127 30 109 74 48 95 38 78 123 79 94 111 12 110 103 26 71 21 41 97 114 66 44 69 80 3 67 70 22 64 83 77 101 9 55 100 81 33 24 10 43 82 34 6 58 7 39 119 2 54 5 20 88 50 29 32 13 129 72 14 11 > 37 1 1.51 10 -0.7 11 -0.77 12 -0.77 13 -0.7 14 0.05 15 -0.53 16 -0.57 17 -0.66 18 -0.85 19 0.6 2 1.51 20 -0.07 21 0.34 22 0.14 23 0.28 24 0.04 25 0.45 26 0.87 27 0.55 28 0.45 3 -0.56 33 0.15 34 0.4 35 0.06 36 0.06 37 0.4 38 0.4 39 0.5 4 -0.55 40 0.5 41 0.5 5 -0.54 6 -0.57 7 -0.57 8 -0.57 9 -0.77 > 10 > 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 17 donor 1 18 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 14 16 24 cation 4 2 11 12 13 anion 5 14 16 20 22 24 rings 6 15 17 20 22 26 27 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 24 > 00627CB700000001 > 1.8039 > 81.503 > 10165383 225 18054542228841928121 10498660 4 18124320655655828287 11725454 13 16915640683327649178 12156800 1 16390905325912920197 12633257 1 18340197600269796169 12788726 201 17689996060545345066 13140716 1 18262809586956392726 13965767 371 18040712605884235924 14178342 30 18196094558540749015 17138139 8 14517738352764538396 20715895 44 17897424131179983557 23557571 272 17913779580716100695 23559900 14 18048035173464475381 3052486 1 18194124246371833365 350125 39 18265624173514118535 3797600 57 16304049537704535258 5252454 2 18200052736076051171 7808743 9 18124609822750498568 > 494.46 6.78 5.07 1.89 5.17 3.28 0.65 -3.83 2.43 0.38 -0.76 -1.43 -0.66 0.11 > 1009.734 > 286.8 > 2 5 10 $$$$