70681877 -OEChem-04252417123D 54 56 0 1 0 0 0 0 0999 V2000 -4.4278 0.4170 -0.4232 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 1.6348 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 2.1723 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 4.1545 0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 1.8791 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 1.3735 -1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -0.9284 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.1076 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 1.4381 -1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -0.2471 0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 -2.2566 0.7383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.8903 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -3.3108 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -4.7913 0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 1.9499 -0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6999 3.2343 -0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2113 1.2540 0.6939 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4575 2.7632 0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3420 2.3048 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -1.1468 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -0.9615 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -2.3866 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.4321 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -3.4952 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 1.0169 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.0386 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -2.1559 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 0.8284 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -3.2254 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8667 0.0892 2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 1.3570 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 3.7329 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 1.5693 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 3.5190 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 1.4740 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 3.1376 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 2.7121 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 4.9442 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -0.4859 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 1.8843 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 0.2291 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.9254 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -4.9317 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -5.5808 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -2.0409 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -2.4384 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 1.5471 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 1.3675 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 -3.3519 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -2.9427 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -4.1840 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5438 -0.6432 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 -0.4671 3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 0.7837 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 20 2 0 0 0 0 12 26 1 0 0 0 0 13 24 1 0 0 0 0 13 26 2 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 70681877 > 1.2 > 1 111 13 93 97 29 115 125 112 68 100 89 39 109 135 153 122 124 50 151 133 154 138 41 116 99 121 152 107 168 61 166 7 150 80 31 87 108 156 163 72 21 101 23 120 127 46 55 83 134 58 161 160 36 54 158 145 159 141 106 51 48 76 84 149 35 30 123 28 53 146 155 11 57 92 42 98 131 144 94 74 38 66 117 8 86 167 60 44 114 148 103 90 4 43 110 79 140 104 129 10 143 69 37 64 113 73 40 162 130 71 165 16 45 137 20 96 105 132 81 17 102 47 22 59 118 52 27 126 95 82 65 77 136 34 88 49 75 6 15 14 139 62 18 63 128 91 32 70 5 164 119 19 147 157 78 142 25 85 33 67 24 56 3 9 12 2 26 > 34 1 1.24 10 0.05 11 -0.57 12 -0.57 13 -0.62 14 -0.9 15 0.28 16 0.28 17 0.54 18 0.28 19 0.28 2 -0.56 20 0.11 21 0.04 22 0.23 23 0.66 24 0.41 25 0.06 26 0.47 27 0.28 28 0.28 3 -0.68 37 0.4 38 0.4 39 0.15 4 -0.68 42 0.15 43 0.4 44 0.4 5 -0.43 6 -0.57 7 -0.55 8 -0.55 9 -0.7 > 11 > 15 1 14 cation 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 9 acceptor 3 10 11 21 cation 3 10 12 20 cation 3 12 13 26 cation 5 10 11 20 21 22 rings 5 2 15 16 17 18 rings 6 12 13 20 22 24 26 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0436851500000001 > 51.6229 > 76.739 > 10674148 151 17559976419161043244 11135926 11 18409164441462901276 11136131 41 18044914991783081906 11513181 2 18057042634554181046 12107183 9 17981897345941534257 12633257 1 18271805696995478479 138480 1 18338791196501992900 14114211 80 18121795073252099430 14117953 113 18197488524593972519 14790565 3 18048596216246799404 14863182 85 18408882941449589960 15081414 286 18340489941492711735 15250474 111 18270390702697413359 15537594 2 18410300245785698965 15799311 1 18410859901847227685 19591789 44 18266452294911840836 20775530 9 18123180208811077718 21197605 99 18118414062323205523 21344244 181 18199771218935469662 21421861 104 18270695189977462321 23559900 14 18338219488619560075 3178227 256 18336272310042423648 338550 245 18336817710484705644 350125 39 18337100281036616732 3633792 109 18269539591299877869 3680242 22 18411702062860167507 4435113 14 17750257901246894627 46194498 28 17676490519172689948 463206 1 18412260666285371923 > 549.38 12.89 5.3 1.41 18.92 2.83 0.36 -1.07 5.15 -6.62 -0.87 2.6 -0.12 -1.54 > 1132.869 > 316.5 > 2 5 10 $$$$