@MOLECULE 21060 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 3.5459 2.4611 -2.0335 O.2 1 noname -0.2567 2 C1 2.3889 2.2618 -1.6044 C.2 1 noname 0.1067 3 O2 1.4825 1.2966 -2.1425 O.3 1 noname -0.2022 4 C2 1.7912 2.9792 -0.4962 C.2 1 noname 0.0669 5 C3 1.2463 0.3259 -1.1109 C.3 1 noname 0.1011 6 C4 1.9445 4.2746 -0.7207 C.2 1 noname -0.0799 7 C5 1.2256 2.1490 0.6051 C.3 1 noname 0.0695 8 C6 0.3492 0.9200 0.0780 C.3 1 noname 0.0354 9 C7 1.0759 -1.0438 -1.8069 C.3 1 noname 0.0741 10 N1 1.7598 5.4288 -0.1882 N.3 1 noname -0.1511 11 C8 0.4495 2.8918 1.7344 C.2 1 noname 0.1807 12 C9 -1.0756 1.3688 -0.2191 C.2 1 noname 0.0030 13 C10 0.3764 -0.1413 1.2267 C.3 1 noname -0.0521 14 O3 2.2574 -1.3579 -2.5292 O.3 1 noname -0.3818 15 C11 1.1997 5.7637 1.1014 C.3 1 noname 0.0154 16 C12 2.4077 6.3109 -1.1079 C.3 1 noname 0.0154 17 O4 0.8663 3.0553 2.9014 O.2 1 noname -0.2689 18 C13 -0.9072 3.3957 1.2026 C.2 1 noname 0.1418 19 C14 -1.6088 2.5674 0.2194 C.2 1 noname 0.0646 20 C15 -2.0378 0.4619 -0.8793 C.3 1 noname 0.0903 21 C16 2.1009 -2.6162 -3.1686 C.3 1 noname 0.0357 22 C17 1.2837 7.2716 1.3922 C.3 1 noname 0.0111 23 C18 3.2646 7.2592 -0.2499 C.3 1 noname 0.0111 24 O5 -1.3932 4.4773 1.5983 O.2 1 noname -0.2743 25 C19 -2.9411 3.1274 -0.2004 C.3 1 noname -0.0041 26 O6 -1.7047 -0.8538 -1.2556 O.3 1 noname -0.2023 27 C20 -2.8985 1.1687 -1.9452 C.3 1 noname -0.0136 28 N2 2.5222 7.9207 0.8710 N.3 1 noname -0.3037 29 C21 -3.7466 2.2695 -1.2432 C.3 1 noname 0.0033 30 C22 -2.9088 4.5702 -0.7765 C.3 1 noname -0.0431 31 C23 -2.3896 -1.8970 -0.7407 C.2 1 noname 0.1405 32 C24 3.4407 8.1782 1.9789 C.3 1 noname -0.0132 33 C25 -4.1885 3.2334 -2.3821 C.3 1 noname 0.0602 34 C26 -4.9377 1.5949 -0.5013 C.3 1 noname -0.0565 35 C27 -3.8322 4.6646 -1.9858 C.3 1 noname -0.0258 36 O7 -2.0940 -3.0648 -1.0746 O.2 1 noname -0.2548 37 C28 -3.4757 -1.6613 0.2061 C.3 1 noname 0.0221 38 O8 -5.5678 3.2289 -2.7605 O.3 1 noname -0.3924 39 H1 2.1437 0.1154 -0.5292 H 1 noname 0.0643 40 H2 2.3827 4.4574 -1.7018 H 1 noname 0.0756 41 H3 2.1776 1.8476 1.0422 H 1 noname 0.0450 42 H4 0.9979 -1.8104 -1.0359 H 1 noname 0.0594 43 H5 0.2948 -0.9480 -2.5611 H 1 noname 0.0594 44 H6 0.3663 -1.1428 0.7964 H 1 noname 0.0241 45 H7 1.2807 -0.0104 1.8210 H 1 noname 0.0241 46 H8 -0.4987 -0.0104 1.8632 H 1 noname 0.0241 47 H9 0.1434 5.5051 1.0277 H 1 noname 0.0447 48 H10 1.8356 5.2566 1.8271 H 1 noname 0.0447 49 H11 3.0706 5.6913 -1.7119 H 1 noname 0.0447 50 H12 1.6176 6.8902 -1.5856 H 1 noname 0.0447 51 H13 -2.5404 0.1175 0.0245 H 1 noname 0.0658 52 H14 2.0038 -3.3973 -2.4145 H 1 noname 0.0529 53 H15 1.2062 -2.5987 -3.7909 H 1 noname 0.0529 54 H16 2.9726 -2.8184 -3.7909 H 1 noname 0.0529 55 H17 0.4642 7.7366 0.8442 H 1 noname 0.0443 56 H18 1.3415 7.3731 2.4759 H 1 noname 0.0443 57 H19 4.0168 6.6362 0.2341 H 1 noname 0.0443 58 H20 3.5716 8.0719 -0.9081 H 1 noname 0.0443 59 H21 -3.4016 3.1071 0.7873 H 1 noname 0.0360 60 H22 -2.2100 1.6755 -2.6214 H 1 noname 0.0303 61 H23 -3.5944 0.4248 -2.3329 H 1 noname 0.0303 62 H24 -3.3305 5.2272 -0.0159 H 1 noname 0.0274 63 H25 -1.8985 4.7435 -1.1471 H 1 noname 0.0274 64 H26 3.7845 7.2306 2.3935 H 1 noname 0.0394 65 H27 4.2964 8.7480 1.6165 H 1 noname 0.0394 66 H28 2.9261 8.7480 2.7526 H 1 noname 0.0394 67 H29 -3.7277 2.8666 -3.2992 H 1 noname 0.0606 68 H30 -4.7896 1.6788 0.5753 H 1 noname 0.0237 69 H31 -5.8673 2.0912 -0.7799 H 1 noname 0.0237 70 H32 -4.9901 0.5424 -0.7799 H 1 noname 0.0237 71 H33 -4.7509 5.1491 -1.6554 H 1 noname 0.0293 72 H34 -3.2531 5.0940 -2.8034 H 1 noname 0.0293 73 H35 -3.0948 -1.7440 1.2240 H 1 noname 0.0336 74 H36 -3.8829 -0.6623 0.0505 H 1 noname 0.0336 75 H37 -4.2604 -2.4017 0.0505 H 1 noname 0.0336 76 H38 -6.1158 3.2272 -1.9723 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 33 38 1 42 33 35 1 43 5 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 9 43 1 48 13 44 1 49 13 45 1 50 13 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 25 59 1 64 27 60 1 65 27 61 1 66 30 62 1 67 30 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 37 73 1 78 37 74 1 79 37 75 1 80 38 76 1 @SUBSTRUCTURE 1 noname 1