@MOLECULE FDBD02975 70 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6042 0.0690 -0.9747 C.2 1 UNK -0.0300 2 C1 1.8394 0.2744 -1.3030 C.2 1 UNK -0.0124 3 C2 2.1154 1.0334 -2.5753 C.3 1 UNK 0.0679 4 O 0.8782 1.3914 -3.1944 O.3 1 UNK -0.3906 5 C3 3.0135 -0.1957 -0.4953 C.3 1 UNK 0.1070 6 C4 2.5740 -1.2790 0.4921 C.3 1 UNK 0.1163 7 C5 1.3357 -0.7760 1.2448 C.3 1 UNK 0.1297 8 C6 0.1738 -0.6773 0.2541 C.3 1 UNK 0.0260 9 N -0.9455 0.0342 0.8857 N.4 1 UNK 0.2380 10 C7 -2.2268 -0.3632 0.2870 C.3 1 UNK 0.0075 11 C8 -2.7422 -1.6273 0.9778 C.3 1 UNK 0.0002 12 C9 -2.9407 -1.3486 2.4691 C.3 1 UNK 0.0162 13 C10 -3.4562 -2.6127 3.1599 C.3 1 UNK 0.0497 14 O1 -2.4540 -3.6297 3.1019 O.3 1 UNK -0.3946 15 C11 -3.9582 -0.2198 2.6460 C.3 1 UNK 0.0953 16 C12 -3.4427 1.0443 1.9551 C.3 1 UNK 0.1128 17 C13 -3.2442 0.7657 0.4639 C.3 1 UNK 0.1257 18 O2 -2.7628 1.9463 -0.1814 O.3 1 UNK -0.3835 19 O3 -4.3930 2.0987 2.1203 O.3 1 UNK -0.3864 20 O4 -4.1436 0.0405 4.0388 O.3 1 UNK -0.3424 21 C14 -5.3263 -0.5450 4.5871 C.3 1 UNK 0.1883 22 C15 -5.3307 -0.3590 6.1067 C.3 1 UNK 0.1341 23 C16 -6.6289 -0.9354 6.6800 C.3 1 UNK 0.1141 24 C17 -7.8209 -0.2481 6.0068 C.3 1 UNK 0.1119 25 C18 -7.7203 -0.4383 4.4910 C.3 1 UNK 0.1130 26 C19 -8.8750 0.2962 3.8069 C.3 1 UNK 0.0730 27 O5 -8.8487 0.0233 2.4044 O.3 1 UNK -0.3924 28 O6 -6.4767 0.0914 4.0271 O.3 1 UNK -0.3405 29 O7 -9.0374 -0.8277 6.4823 O.3 1 UNK -0.3865 30 O8 -6.6740 -0.7025 8.0892 O.3 1 UNK -0.3864 31 O9 -4.2116 -1.0425 6.6746 O.3 1 UNK -0.3841 32 O10 1.6043 0.5106 1.8057 O.3 1 UNK -0.3832 33 O11 2.2552 -2.4766 -0.2192 O.3 1 UNK -0.3861 34 O12 3.5623 0.9072 0.2289 O.3 1 UNK -0.3848 35 H -0.1302 0.4416 -1.5966 H 1 UNK 0.0630 36 H1 2.6828 0.4180 -3.2418 H 1 UNK 0.0605 37 H2 2.6704 1.9197 -2.3486 H 1 UNK 0.0605 38 H3 0.3751 0.5879 -3.3999 H 1 UNK 0.2098 39 H4 3.7511 -0.6015 -1.1557 H 1 UNK 0.0668 40 H5 3.3625 -1.4888 1.1843 H 1 UNK 0.0651 41 H6 1.0855 -1.4517 2.0358 H 1 UNK 0.0681 42 H7 -0.1320 -1.6642 -0.0242 H 1 UNK 0.0924 43 H8 -0.8159 1.0381 0.7603 H 1 UNK 0.2024 44 H9 -0.9629 -0.2027 1.8776 H 1 UNK 0.2024 45 H10 -2.0881 -0.5581 -0.7559 H 1 UNK 0.0877 46 H11 -2.0306 -2.4167 0.8541 H 1 UNK 0.0325 47 H12 -3.6754 -1.9168 0.5417 H 1 UNK 0.0325 48 H13 -2.0075 -1.0591 2.9052 H 1 UNK 0.0351 49 H14 -4.3405 -2.9547 2.6640 H 1 UNK 0.0561 50 H15 -3.6828 -2.3932 4.1823 H 1 UNK 0.0561 51 H16 -2.2485 -3.8287 2.1750 H 1 UNK 0.2094 52 H17 -4.8915 -0.5093 2.2100 H 1 UNK 0.0627 53 H18 -2.5094 1.3337 2.3912 H 1 UNK 0.0647 54 H19 -4.1775 0.4763 0.0278 H 1 UNK 0.0677 55 H20 -1.9167 2.2087 0.2139 H 1 UNK 0.2102 56 H21 -5.2390 1.8363 1.7250 H 1 UNK 0.2100 57 H22 -5.3474 -1.5893 4.3550 H 1 UNK 0.0938 58 H23 -5.2650 0.6826 6.3424 H 1 UNK 0.0671 59 H24 -6.6692 -1.9887 6.4962 H 1 UNK 0.0648 60 H25 -7.8129 0.7963 6.2393 H 1 UNK 0.0647 61 H26 -7.7735 -1.4811 4.2575 H 1 UNK 0.0647 62 H27 -8.7729 1.3492 3.9674 H 1 UNK 0.0584 63 H28 -9.8043 -0.0387 4.2181 H 1 UNK 0.0584 64 H29 -8.0062 0.3269 2.0317 H 1 UNK 0.2095 65 H30 -9.0478 -1.7748 6.2730 H 1 UNK 0.2100 66 H31 -6.6377 0.2516 8.2606 H 1 UNK 0.2100 67 H32 -4.2682 -1.9874 6.4626 H 1 UNK 0.2101 68 H33 1.8325 1.1314 1.0962 H 1 UNK 0.2102 69 H34 1.5406 -2.2974 -0.8502 H 1 UNK 0.2100 70 H35 2.8886 1.2698 0.8252 H 1 UNK 0.2103 @BOND 1 1 8 1 2 1 2 2 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 34 1 8 6 7 1 9 6 33 1 10 7 8 1 11 7 32 1 12 8 9 1 13 9 10 1 14 10 17 1 15 10 11 1 16 11 12 1 17 12 13 1 18 12 15 1 19 13 14 1 20 15 16 1 21 15 20 1 22 16 17 1 23 16 19 1 24 17 18 1 25 20 21 1 26 21 28 1 27 21 22 1 28 22 23 1 29 22 31 1 30 23 24 1 31 23 30 1 32 24 25 1 33 24 29 1 34 25 26 1 35 25 28 1 36 26 27 1 37 1 35 1 38 3 36 1 39 3 37 1 40 4 38 1 41 5 39 1 42 6 40 1 43 7 41 1 44 8 42 1 45 9 43 1 46 9 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 13 49 1 52 13 50 1 53 14 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 18 55 1 58 19 56 1 59 21 57 1 60 22 58 1 61 23 59 1 62 24 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 27 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 34 70 1