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C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 3.5320 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 1.1997 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 0.9010 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 3.8015 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 1.4692 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 0.3062 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7337 2.7701 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 2.2991 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -1.7664 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 4.9133 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 5.3574 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 1.1467 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8697 -1.0683 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 3.1151 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 2.5379 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -4.0786 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -2.4085 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -4.4358 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -5.3925 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -6.0593 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -7.2424 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -4.7736 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -3.4171 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 4.9769 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7482 3.7055 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.1197 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -1.2989 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 -1.6098 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -0.1589 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 1.0328 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -0.2284 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 0.9789 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 2.3572 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 2.0290 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 2.8162 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 1.5374 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 1.4417 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 4.8113 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1376 0.6844 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7231 2.9808 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 2.7235 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 4.6523 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 4.3879 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 5.9871 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 5.9521 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 4.7018 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 6.0456 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 0.7124 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -1.1440 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 -0.7693 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 -3.5207 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -4.9947 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -3.7002 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -2.3438 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -2.6189 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -4.8912 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -3.5379 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -6.0588 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -6.0697 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -3.9810 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -7.8899 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -7.8465 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 -4.8410 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -4.9811 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 -5.5650 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -2.4775 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -4.2116 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -3.5458 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 6.0693 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 4.6801 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 4.7139 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1734 2.8245 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1623 4.2895 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 4.3278 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 44 1 0 0 0 0 3 35 1 0 0 0 0 3 45 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 57 1 0 0 0 0 6 21 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 20 2 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 29 2 0 0 0 0 9 29 1 0 0 0 0 9 36 1 0 0 0 0 9 71 1 0 0 0 0 10 37 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 80 1 0 0 0 0 12 39 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 32 2 0 0 0 0 27 60 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 35 1 0 0 0 0 32 68 1 0 0 0 0 33 37 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 M END > 70953568 > 1.4 > 3 25 6 38 2 36 23 34 32 33 10 8 40 13 20 28 22 7 29 14 9 18 5 19 21 26 4 1 41 12 24 35 27 39 37 17 11 15 16 31 30 > 50 1 -0.36 10 -0.81 11 -0.82 12 -0.7 13 0.37 16 0.27 17 0.27 18 0.41 19 -0.14 2 -0.36 20 0.41 21 0.1 22 0.08 24 -0.15 25 -0.15 26 0.31 27 -0.15 28 -0.15 29 0.72 3 -0.36 30 0.37 31 0.37 32 -0.15 33 0.28 34 0.08 35 0.08 36 0.37 37 0.27 38 0.06 39 0.44 4 -0.81 40 0.37 41 0.25 42 0.27 43 0.27 44 0.28 45 0.28 5 -0.87 57 0.4 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 68 0.15 7 -0.62 71 0.4 8 -0.62 80 0.4 9 -0.87 > 16.8 > 16 1 1 acceptor 1 10 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 9 donor 3 11 12 39 cation 4 7 8 9 29 cation 5 11 12 39 40 41 rings 6 19 21 22 24 25 27 rings 6 23 26 28 32 34 35 rings 6 4 13 14 15 16 17 rings 6 7 8 20 23 26 29 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 043AAA6000000003 > 181.1851 > 81.235 > 10050765 1 18411982464306122182 13785724 45 17117200594925698206 14340393 34 18410017632357883497 14394314 77 18196378237532320339 14790565 3 18410293635478141547 15200665 1 18193559088995425410 15320467 1 17978230787471988675 15400415 2 18410012134714945360 16067689 134 17262166822412969049 16664035 1 17329147967212931535 19319366 153 18343013355354096552 22311459 1 18122063092428840590 23845131 108 18410574033118894946 3388396 114 18125704919748565527 4073 2 18408888446848336961 4144715 1 18336275535025045977 563151 97 18410287034498120503 77296 10 18410862036040031817 > 863.64 16.79 11.9 1.03 5.15 16.36 0.1 -20.43 -0.28 0.12 -1.76 -0.6 -0.15 -1.34 > 1821.875 > 485.8 > 2 5 10 $$$$