@MOLECULE 121231432 185 193 1 SMALL USER_CHARGES @ATOM 1 O1 1.5165 3.6965 -4.2302 O.2 1 noname -0.2884 2 O2 -1.4371 1.2882 -2.1098 O.2 1 noname -0.2901 3 O3 5.9986 3.3730 -1.6402 O.2 1 noname -0.2900 4 O4 7.9371 0.2360 -5.2581 O.2 1 noname -0.2899 5 O5 -0.4802 -2.9111 -1.2077 O.2 1 noname -0.2935 6 O6 7.0382 2.5255 -9.7103 O.2 1 noname -0.2899 7 O7 3.8797 4.3495 -9.3043 O.2 1 noname -0.2893 8 O8 0.9599 11.6418 -13.9076 O.2 1 noname -0.2900 9 O9 0.0923 15.7366 -16.6251 O.2 1 noname -0.2961 10 O10 1.3700 5.4300 -13.2513 O.2 1 noname -0.2898 11 O11 2.0677 8.7585 -13.8491 O.2 1 noname -0.2899 12 O12 4.5127 5.7719 -13.5608 O.3 1 noname -0.3941 13 O13 -0.2531 -1.7724 -12.2148 O.3 1 noname -0.2861 14 N1 1.4350 1.6659 -2.9875 N.3 1 noname -0.0560 15 N2 4.4728 2.6889 -3.3752 N.3 1 noname -0.0664 16 N3 -1.3161 -0.5619 -3.3730 N.3 1 noname -0.0683 17 N4 6.8458 2.3208 -4.8671 N.3 1 noname -0.0663 18 N5 1.3007 7.7920 -1.8500 N.3 1 noname -0.1252 19 N6 6.3494 1.4111 -7.7061 N.3 1 noname -0.0660 20 N7 -0.9112 -3.4196 -3.3499 N.3 1 noname -0.0862 21 N8 4.2351 2.4481 -10.7617 N.3 1 noname -0.0654 22 N9 0.4662 9.8804 -1.5491 N.3 1 noname -0.1344 23 N10 2.3038 9.5604 -2.7872 N.2 1 noname -0.2746 24 N11 0.2233 13.5594 -15.6337 N.3 1 noname -0.0721 25 N12 0.5085 10.0607 -15.6621 N.3 1 noname -0.0661 26 N13 0.1296 7.8412 -12.7440 N.3 1 noname -0.0660 27 N14 2.7501 5.6643 -11.2830 N.3 1 noname -0.0648 28 N15 -0.6329 10.2939 -8.9423 N.3 1 noname -0.0759 29 N16 -2.1932 7.3832 -17.5389 N.2 1 noname -0.2383 30 N17 -3.6522 9.0232 -17.4580 N.3 1 noname -0.0514 31 C1 0.2567 1.3247 -3.8460 C.3 1 noname 0.0907 32 C2 0.7633 0.3534 -4.9286 C.3 1 noname -0.0274 33 C3 2.1042 -0.2040 -4.4361 C.3 1 noname -0.0379 34 C4 2.3543 0.5032 -3.0983 C.3 1 noname 0.0067 35 C5 2.0634 2.9729 -3.3700 C.2 1 noname 0.0541 36 C6 3.3767 3.4294 -2.7107 C.3 1 noname 0.0881 37 C7 -0.8963 0.6694 -3.0517 C.2 1 noname 0.0486 38 C8 3.4528 4.9455 -2.9677 C.3 1 noname -0.0276 39 C9 2.2934 5.6428 -2.2531 C.3 1 noname -0.0382 40 C10 6.8466 1.9266 -3.4381 C.3 1 noname 0.0880 41 C11 5.7832 2.7400 -2.6963 C.2 1 noname 0.0493 42 C12 8.1804 2.2666 -2.7428 C.3 1 noname -0.0265 43 C13 2.3691 7.1494 -2.5085 C.3 1 noname 0.0024 44 C14 8.4262 3.7747 -2.8209 C.3 1 noname -0.0451 45 C15 -1.8521 -1.4058 -2.3787 C.3 1 noname 0.0764 46 C16 7.6819 1.7101 -7.1767 C.3 1 noname 0.0918 47 C17 7.5220 1.3244 -5.7115 C.2 1 noname 0.0495 48 C18 9.7495 4.1121 -2.1310 C.3 1 noname -0.0627 49 C19 8.4912 4.2056 -4.2875 C.3 1 noname -0.0627 50 C20 8.7786 0.8345 -7.8404 C.3 1 noname -0.0022 51 C21 -1.0455 -2.6191 -2.2837 C.2 1 noname 0.0397 52 C22 10.1463 1.1893 -7.3525 C.2 1 noname -0.0257 53 C23 10.8710 2.2796 -7.9400 C.2 1 noname -0.0321 54 C24 10.6926 0.5072 -6.2038 C.2 1 noname -0.0321 55 C25 1.3655 9.0820 -2.0687 C.2 1 noname -0.1456 56 C26 6.1581 1.9385 -9.0444 C.2 1 noname 0.0495 57 C27 4.6839 1.6683 -9.5432 C.3 1 noname 0.0918 58 C28 12.1135 2.7100 -7.3256 C.2 1 noname -0.0350 59 C29 11.9003 1.0226 -5.5999 C.2 1 noname -0.0350 60 C30 4.5292 0.1709 -9.9276 C.3 1 noname -0.0035 61 C31 12.6041 2.0971 -6.1684 C.2 1 noname -0.0328 62 C32 10.4264 2.9990 -9.1090 C.2 1 noname -0.0453 63 C33 10.0689 -0.6389 -5.5879 C.2 1 noname -0.0453 64 C34 0.8999 12.4200 -16.2213 C.3 1 noname 0.0882 65 C35 2.3534 12.8744 -16.5388 C.3 1 noname -0.0206 66 C36 12.8946 3.7867 -7.8304 C.2 1 noname -0.0466 67 C37 12.4359 0.4894 -4.3936 C.2 1 noname -0.0466 68 C38 1.0549 7.3499 -11.7258 C.3 1 noname 0.0919 69 C39 3.5244 4.5168 -11.7457 C.3 1 noname 0.1109 70 C40 -0.1844 9.0993 -14.7922 C.3 1 noname 0.0933 71 C41 2.1381 14.3356 -16.9625 C.3 1 noname 0.0232 72 C42 3.8836 3.8301 -10.4413 C.2 1 noname 0.0505 73 C43 3.2184 -0.2872 -10.4448 C.2 1 noname -0.0660 74 C44 0.1640 7.0510 -10.5151 C.3 1 noname -0.0016 75 C45 11.1969 4.0800 -9.6149 C.2 1 noname -0.0566 76 C46 10.5915 -1.1753 -4.3818 C.2 1 noname -0.0566 77 C47 0.8053 11.3918 -15.1225 C.2 1 noname 0.0494 78 C48 12.4126 4.4626 -8.9840 C.2 1 noname -0.0568 79 C49 11.7512 -0.6071 -3.7947 C.2 1 noname -0.0568 80 C50 0.7128 14.6717 -16.4168 C.2 1 noname 0.0405 81 C51 1.6945 6.0548 -12.2184 C.2 1 noname 0.0500 82 C52 -0.3189 8.2084 -9.7303 C.2 1 noname -0.0315 83 C53 0.8318 8.5809 -13.7894 C.2 1 noname 0.0496 84 C54 -0.6194 7.9668 -15.7446 C.3 1 noname 0.0153 85 C55 4.8264 4.9590 -12.4395 C.3 1 noname 0.0675 86 C56 -1.1385 8.1230 -8.6123 C.2 1 noname -0.0322 87 C57 3.2003 -1.6303 -10.9406 C.2 1 noname -0.0475 88 C58 2.0308 0.5424 -10.5117 C.2 1 noname -0.0475 89 C59 -0.0412 9.5723 -9.9139 C.2 1 noname -0.1057 90 C60 -1.2917 9.4451 -8.1381 C.2 1 noname -0.0886 91 C61 -1.8220 8.2177 -16.5664 C.2 1 noname 0.0142 92 C62 -1.7563 7.0081 -7.9636 C.2 1 noname -0.0400 93 C63 2.0138 -2.1442 -11.5382 C.2 1 noname -0.0312 94 C64 0.8495 0.0489 -11.1174 C.2 1 noname -0.0312 95 C65 -2.0553 9.7434 -6.9732 C.2 1 noname -0.0441 96 C66 0.8634 -1.2923 -11.6270 C.2 1 noname -0.0019 97 C67 -2.7331 9.2738 -16.5183 C.2 1 noname -0.0702 98 C68 -2.5287 7.2978 -6.8014 C.2 1 noname -0.0540 99 C69 -2.6720 8.6366 -6.3151 C.2 1 noname -0.0512 100 C70 -3.3187 7.8792 -18.0754 C.2 1 noname -0.0514 101 H1 -0.2021 2.1905 -4.3380 H 1 noname 0.0568 102 H2 0.0513 -0.4635 -5.0457 H 1 noname 0.0288 103 H3 0.9373 0.9162 -5.8457 H 1 noname 0.0288 104 H4 2.0120 -1.2770 -4.2682 H 1 noname 0.0280 105 H5 2.9060 0.1325 -5.0933 H 1 noname 0.0280 106 H6 2.1632 -0.1904 -2.2794 H 1 noname 0.0436 107 H7 3.3973 0.8140 -3.0370 H 1 noname 0.0436 108 H8 3.3285 3.2372 -1.6348 H 1 noname 0.0566 109 H9 3.3869 5.1362 -4.0388 H 1 noname 0.0288 110 H10 4.3987 5.3314 -2.5875 H 1 noname 0.0288 111 H11 4.3389 2.2017 -4.2032 H 1 noname 0.1318 112 H12 1.3476 5.2569 -2.6333 H 1 noname 0.0280 113 H13 2.3594 5.4521 -1.1820 H 1 noname 0.0280 114 H14 -1.2514 -0.8726 -4.2896 H 1 noname 0.1316 115 H15 6.6079 0.8641 -3.2983 H 1 noname 0.0566 116 H16 8.1340 1.9596 -1.6980 H 1 noname 0.0290 117 H17 8.9943 1.7396 -3.2406 H 1 noname 0.0290 118 H18 2.3032 7.3401 -3.5797 H 1 noname 0.0432 119 H19 3.3150 7.5353 -2.1283 H 1 noname 0.0432 120 H20 7.6122 4.3017 -2.3231 H 1 noname 0.0298 121 H21 -2.8767 -1.6702 -2.6402 H 1 noname 0.0529 122 H22 -1.8439 -0.8880 -1.4196 H 1 noname 0.0529 123 H23 6.4471 3.1380 -5.2048 H 1 noname 0.1318 124 H24 7.9408 2.7752 -7.2265 H 1 noname 0.0569 125 H25 8.6663 5.2800 -4.3431 H 1 noname 0.0233 126 H26 7.5485 3.9653 -4.7790 H 1 noname 0.0233 127 H27 9.3052 3.6786 -4.7853 H 1 noname 0.0233 128 H28 9.9246 5.1865 -2.1866 H 1 noname 0.0233 129 H29 9.7032 3.8051 -1.0862 H 1 noname 0.0233 130 H30 10.5635 3.5851 -2.6288 H 1 noname 0.0233 131 H31 0.4589 7.4486 -2.1884 H 1 noname 0.1306 132 H32 8.5798 -0.2167 -7.6318 H 1 noname 0.0337 133 H33 8.7426 1.0867 -8.9002 H 1 noname 0.0337 134 H34 5.6722 0.9170 -7.2180 H 1 noname 0.1319 135 H35 4.0025 1.8539 -8.6925 H 1 noname 0.0569 136 H36 -1.3499 -3.1930 -4.1848 H 1 noname 0.1271 137 H37 -0.3754 -4.2257 -3.2867 H 1 noname 0.1271 138 H38 4.8254 -0.4532 -9.0845 H 1 noname 0.0337 139 H39 5.2418 -0.0725 -10.7157 H 1 noname 0.0337 140 H40 13.4681 2.4284 -5.7395 H 1 noname 0.0635 141 H41 9.5581 2.7313 -9.5725 H 1 noname 0.0629 142 H42 9.2495 -1.0652 -6.0207 H 1 noname 0.0629 143 H43 0.3406 12.0674 -17.0793 H 1 noname 0.0566 144 H44 4.1864 2.0724 -11.6547 H 1 noname 0.1319 145 H45 2.7359 12.3033 -17.3848 H 1 noname 0.0292 146 H46 2.9639 12.8325 -15.6368 H 1 noname 0.0292 147 H47 1.8398 8.0681 -11.4405 H 1 noname 0.0569 148 H48 13.7677 4.0631 -7.3813 H 1 noname 0.0629 149 H49 13.2799 0.8784 -3.9731 H 1 noname 0.0629 150 H50 -0.1705 9.3594 -1.0352 H 1 noname 0.1267 151 H51 0.0014 10.3496 -2.2595 H 1 noname 0.1267 152 H52 -1.0599 9.5276 -14.2848 H 1 noname 0.0570 153 H53 2.9505 3.8223 -12.3775 H 1 noname 0.0590 154 H54 2.1356 14.4018 -18.0505 H 1 noname 0.0361 155 H55 2.9037 15.0314 -16.6192 H 1 noname 0.0361 156 H56 -0.6859 6.4455 -10.8300 H 1 noname 0.0338 157 H57 0.7074 6.4286 -9.8041 H 1 noname 0.0338 158 H58 10.8748 4.5870 -10.4393 H 1 noname 0.0622 159 H59 10.1326 -1.9702 -3.9369 H 1 noname 0.0622 160 H60 2.3500 10.4812 -2.9433 H 1 noname 0.1898 161 H61 -0.4049 13.5723 -14.8948 H 1 noname 0.1318 162 H62 12.9506 5.2395 -9.3679 H 1 noname 0.0622 163 H63 12.1045 -0.9942 -2.9196 H 1 noname 0.0622 164 H64 0.7622 9.8215 -16.5672 H 1 noname 0.1319 165 H65 -0.8291 7.6947 -12.7278 H 1 noname 0.1319 166 H66 2.9177 6.1204 -10.4435 H 1 noname 0.1319 167 H67 -0.7528 7.0459 -15.1771 H 1 noname 0.0354 168 H68 0.2046 7.6930 -16.4035 H 1 noname 0.0354 169 H69 5.3780 4.0794 -12.7714 H 1 noname 0.0585 170 H70 5.4369 5.5275 -11.7380 H 1 noname 0.0585 171 H71 4.0323 -2.2156 -10.8664 H 1 noname 0.0626 172 H72 2.0464 1.4845 -10.1212 H 1 noname 0.0626 173 H73 0.5241 9.9590 -10.6698 H 1 noname 0.0792 174 H74 -0.5903 11.2577 -8.8416 H 1 noname 0.1522 175 H75 -1.6499 6.0562 -8.3142 H 1 noname 0.0629 176 H76 1.9830 -3.0990 -11.8957 H 1 noname 0.0650 177 H77 0.0140 0.6295 -11.1891 H 1 noname 0.0650 178 H78 -2.1563 10.6976 -6.6273 H 1 noname 0.0642 179 H79 -2.7041 10.0776 -15.8910 H 1 noname 0.0808 180 H80 -2.9892 6.5348 -6.3053 H 1 noname 0.0622 181 H81 5.3411 6.0532 -14.0023 H 1 noname 0.2101 182 H82 -3.2290 8.8040 -5.4772 H 1 noname 0.0623 183 H83 -4.4257 9.5732 -17.6583 H 1 noname 0.1531 184 H84 -3.8425 7.4507 -18.8386 H 1 noname 0.1013 185 H85 -0.9505 -1.0840 -12.2026 H 1 noname 0.2181 @BOND 1 1 35 2 2 2 37 2 3 3 41 2 4 4 47 2 5 5 51 2 6 6 56 2 7 7 72 2 8 8 77 2 9 9 80 2 10 10 81 2 11 11 83 2 12 12 85 1 13 12 181 1 14 13 96 1 15 13 185 1 16 14 31 1 17 14 34 1 18 14 35 1 19 36 15 1 20 15 41 1 21 15 111 1 22 16 37 1 23 16 45 1 24 16 114 1 25 40 17 1 26 17 47 1 27 17 123 1 28 18 43 1 29 18 55 1 30 18 131 1 31 46 19 1 32 19 56 1 33 19 134 1 34 20 51 1 35 20 136 1 36 20 137 1 37 57 21 1 38 21 72 1 39 21 144 1 40 22 55 1 41 22 150 1 42 22 151 1 43 23 55 2 44 23 160 1 45 24 64 1 46 24 80 1 47 24 161 1 48 70 25 1 49 25 77 1 50 25 164 1 51 68 26 1 52 26 83 1 53 26 165 1 54 69 27 1 55 27 81 1 56 27 166 1 57 28 89 1 58 28 90 1 59 28 174 1 60 29 91 1 61 29 100 2 62 30 97 1 63 30 100 1 64 30 183 1 65 31 32 1 66 31 37 1 67 31 101 1 68 32 33 1 69 32 102 1 70 32 103 1 71 33 34 1 72 33 104 1 73 33 105 1 74 34 106 1 75 34 107 1 76 35 36 1 77 36 38 1 78 36 108 1 79 38 39 1 80 38 109 1 81 38 110 1 82 39 43 1 83 39 112 1 84 39 113 1 85 40 41 1 86 40 42 1 87 40 115 1 88 42 44 1 89 42 116 1 90 42 117 1 91 43 118 1 92 43 119 1 93 44 48 1 94 44 49 1 95 44 120 1 96 45 51 1 97 45 121 1 98 45 122 1 99 46 47 1 100 46 50 1 101 46 124 1 102 48 128 1 103 48 129 1 104 48 130 1 105 49 125 1 106 49 126 1 107 49 127 1 108 50 52 1 109 50 132 1 110 50 133 1 111 52 53 2 112 52 54 1 113 53 58 1 114 53 62 1 115 54 59 1 116 54 63 2 117 56 57 1 118 57 60 1 119 57 135 1 120 58 61 2 121 58 66 1 122 59 61 1 123 59 67 2 124 60 73 1 125 60 138 1 126 60 139 1 127 61 140 1 128 62 75 2 129 62 141 1 130 63 76 1 131 63 142 1 132 64 65 1 133 64 77 1 134 64 143 1 135 65 71 1 136 65 145 1 137 65 146 1 138 66 78 2 139 66 148 1 140 67 79 1 141 67 149 1 142 68 74 1 143 68 81 1 144 68 147 1 145 69 72 1 146 69 85 1 147 69 153 1 148 70 83 1 149 70 84 1 150 70 152 1 151 71 80 1 152 71 154 1 153 71 155 1 154 73 87 2 155 73 88 1 156 74 82 1 157 74 156 1 158 74 157 1 159 75 78 1 160 75 158 1 161 76 79 2 162 76 159 1 163 78 162 1 164 79 163 1 165 82 86 1 166 82 89 2 167 84 91 1 168 84 167 1 169 84 168 1 170 85 169 1 171 85 170 1 172 86 90 1 173 86 92 2 174 87 93 1 175 87 171 1 176 88 94 2 177 88 172 1 178 89 173 1 179 90 95 2 180 91 97 2 181 92 98 1 182 92 175 1 183 93 96 2 184 93 176 1 185 94 96 1 186 94 177 1 187 95 99 1 188 95 178 1 189 97 179 1 190 98 99 2 191 98 180 1 192 99 182 1 193 100 184 1 @SUBSTRUCTURE 1 noname 1