68143020 -OEChem-05052418403D 56 58 0 0 0 0 0 0 0999 V2000 -8.0223 -0.8834 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -3.1993 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -2.2017 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0797 0.9104 -0.7930 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.2624 -0.9435 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 0.2262 0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 0.9039 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 2.6771 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 2.2526 -0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2343 -0.2631 -0.4526 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4754 0.3505 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 -0.2917 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 1.3080 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 0.6451 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 -0.6482 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 0.1229 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.3454 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -0.7707 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 0.4105 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 0.9282 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8926 -0.0235 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.9761 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 3.0549 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 0.0233 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -1.8576 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 -1.3571 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 4.5223 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -3.6269 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -2.6386 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 0.7424 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -0.6303 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.2946 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -0.3782 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 1.3008 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 2.3330 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 1.5967 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.1841 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -1.5438 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -1.0032 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 0.5215 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 0.9813 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 -1.1577 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 -1.6514 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 0.8442 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 0.3161 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -1.3236 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 0.3972 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 4.8661 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 5.0785 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 4.7495 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -3.3369 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -3.2901 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -4.7215 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7430 -3.3098 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -3.1860 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 -1.7855 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 23 1 0 0 0 0 9 20 1 0 0 0 0 9 23 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 24 2 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 68143020 > 1 > 1 123 120 141 56 46 38 104 130 73 93 18 103 75 95 144 80 139 105 3 125 67 37 49 119 117 63 48 106 91 133 142 54 129 101 84 2 87 94 50 96 109 33 128 108 136 114 30 88 113 137 78 118 143 110 126 127 24 131 124 36 122 100 140 102 90 135 68 138 77 65 17 82 66 28 89 59 31 145 32 45 53 111 42 81 64 60 47 98 10 22 25 41 23 13 85 121 107 39 132 35 74 116 61 70 134 92 83 9 69 99 21 71 86 97 6 58 79 5 55 62 43 57 115 29 8 14 44 26 27 76 7 40 19 52 15 11 12 112 34 72 4 51 20 16 > 28 1 -0.27 10 1.03 11 0.27 12 0.27 13 0.37 14 0.37 15 0.27 17 0.41 2 -0.36 20 0.31 21 0.28 22 -0.15 23 0.48 24 -0.15 25 0.08 26 0.08 27 0.14 28 0.28 29 0.28 3 -0.36 4 -0.52 46 0.15 47 0.15 5 -0.52 6 -0.81 7 -0.84 8 -0.62 9 -0.62 > 10.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 7 8 17 cation 3 8 9 23 cation 6 19 20 22 24 25 26 rings 6 6 7 11 12 13 14 rings 6 8 9 17 19 20 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040FC7AC00000001 > 106.734 > 50.997 > 10411042 1 18266743477248045134 10835480 77 18336832012831614729 11135609 127 18269832193324237225 11607047 191 17414975127908610088 11607047 74 17131549561756432336 12107183 9 18054241929250783465 12144600 37 18335704996924637819 12741549 16 17749102293405537716 12838863 1 18262796238947519810 13533116 47 18343867735812932905 14117953 113 18341900654130486790 14400156 350 18116995692914886908 14400156 413 18340197596455629921 15183329 4 18408887309378147667 15483637 11 18050572034168116938 15510794 2 18113622322578584307 16120349 18 18411416237714335413 19427546 62 18121502616350396312 20028762 73 18202286871217606702 20157964 124 18411421747640788089 20771845 140 16630523999604794118 21133410 58 18408884040228618482 21344244 78 17988637472478515304 221357 26 18333732398952425172 22956985 138 16197366909421192301 23559900 14 18336549407898580256 249057 25 17988657280778176017 255183 451 17985558745263170030 335352 9 18410018728281399534 3633792 109 18410576167865282513 4073 2 18189056567979930339 4098825 35 18410854331612358501 46194498 28 17894635876786297924 5309563 4 18266745688924061422 59682541 35 12103555399642529223 59682541 52 18408045121519457965 6025842 7 18340210786277986116 > 542.55 23.73 3.81 0.93 78.16 1.47 -0.28 -9.26 5.46 -10.01 0.28 0.26 -0.01 0.19 > 1134.241 > 307.4 > 2 5 10 $$$$