@MOLECULE 21029 80 83 1 SMALL USER_CHARGES @ATOM 1 O1 0.4816 2.0450 -0.1213 O.2 1 noname -0.2567 2 C1 1.7325 2.1253 -0.1623 C.2 1 noname 0.1067 3 O2 2.4190 1.1589 0.4852 O.3 1 noname -0.2022 4 C2 2.4298 3.1783 -0.7582 C.2 1 noname 0.0673 5 C3 3.4751 0.5488 -0.2389 C.3 1 noname 0.1011 6 C4 1.8938 4.3762 -0.4937 C.2 1 noname -0.0784 7 C5 3.6366 2.7485 -1.5280 C.3 1 noname 0.0695 8 C6 4.5035 1.5875 -0.8695 C.3 1 noname 0.0354 9 C7 3.8704 -0.6672 0.6053 C.3 1 noname 0.0741 10 N1 2.0458 5.6717 -0.7061 N.3 1 noname -0.1474 11 C8 4.5641 3.8143 -1.9995 C.2 1 noname 0.1807 12 C9 5.6428 2.1446 -0.0243 C.2 1 noname 0.0030 13 C10 4.9597 0.8327 -2.1516 C.3 1 noname -0.0521 14 O3 2.8667 -1.6576 0.4768 O.3 1 noname -0.3818 15 C11 2.9608 6.4571 -1.4122 C.3 1 noname 0.0167 16 C12 1.5747 6.3898 0.4121 C.3 1 noname 0.0264 17 O4 4.5926 4.0996 -3.2067 O.2 1 noname -0.2689 18 C13 5.5280 4.2846 -1.0853 C.2 1 noname 0.1418 19 C14 6.0371 3.4736 -0.0527 C.2 1 noname 0.0646 20 C15 6.4910 1.2722 0.8186 C.3 1 noname 0.0903 21 C16 3.2192 -2.7923 1.2544 C.3 1 noname 0.0357 22 C17 2.9342 6.0658 -2.8911 C.3 1 noname -0.0468 23 C18 2.5840 7.9330 -1.2683 C.3 1 noname -0.0468 24 C19 4.3661 6.2324 -0.8504 C.3 1 noname -0.0468 25 C20 0.0925 6.0792 0.6302 C.3 1 noname 0.0563 26 O5 5.9366 5.4673 -1.2661 O.2 1 noname -0.2743 27 C21 6.9858 4.1011 0.9396 C.3 1 noname -0.0041 28 O6 6.6008 -0.1431 0.6502 O.3 1 noname -0.2023 29 C22 6.8681 1.8016 2.2155 C.3 1 noname -0.0136 30 O7 -0.3820 6.8024 1.7563 O.3 1 noname -0.3949 31 C23 7.5848 3.1717 2.0610 C.3 1 noname 0.0033 32 C24 6.4183 5.3447 1.6781 C.3 1 noname -0.0431 33 C25 7.2196 -0.8792 -0.3212 C.2 1 noname 0.1405 34 C26 7.3286 3.8865 3.4158 C.3 1 noname 0.0602 35 C27 9.0855 2.9201 1.7360 C.3 1 noname -0.0565 36 C28 6.8439 5.3079 3.1442 C.3 1 noname -0.0258 37 O8 7.1287 -2.1218 -0.2286 O.2 1 noname -0.2548 38 C29 7.9840 -0.3634 -1.4661 C.3 1 noname 0.0221 39 O9 8.4247 3.9838 4.3254 O.3 1 noname -0.3924 40 H1 3.1095 0.1186 -1.1713 H 1 noname 0.0643 41 H2 1.0040 4.2500 0.1230 H 1 noname 0.0757 42 H3 3.0900 2.4372 -2.4182 H 1 noname 0.0450 43 H4 4.7701 -1.1048 0.1727 H 1 noname 0.0594 44 H5 3.8578 -0.3726 1.6546 H 1 noname 0.0594 45 H6 4.8991 -0.2422 -1.9813 H 1 noname 0.0241 46 H7 4.3113 1.1059 -2.9841 H 1 noname 0.0241 47 H8 5.9883 1.1059 -2.3873 H 1 noname 0.0241 48 H9 2.1326 5.9979 1.2626 H 1 noname 0.0458 49 H10 1.6649 7.4411 0.1388 H 1 noname 0.0458 50 H11 7.2360 1.3000 0.0235 H 1 noname 0.0658 51 H12 3.1424 -2.5452 2.3133 H 1 noname 0.0529 52 H13 2.5429 -3.6153 1.0235 H 1 noname 0.0529 53 H14 4.2428 -3.0873 1.0235 H 1 noname 0.0529 54 H15 2.9327 4.9794 -2.9796 H 1 noname 0.0249 55 H16 2.0357 6.4697 -3.3577 H 1 noname 0.0249 56 H17 3.8154 6.4697 -3.3897 H 1 noname 0.0249 57 H18 2.5184 8.1898 -0.2110 H 1 noname 0.0249 58 H19 3.3449 8.5505 -1.7456 H 1 noname 0.0249 59 H20 1.6202 8.1101 -1.7456 H 1 noname 0.0249 60 H21 4.3272 6.2386 0.2389 H 1 noname 0.0249 61 H22 4.7456 5.2704 -1.1950 H 1 noname 0.0249 62 H23 5.0267 7.0281 -1.1950 H 1 noname 0.0249 63 H24 -0.4634 6.4704 -0.2219 H 1 noname 0.0577 64 H25 0.0043 5.0273 0.9018 H 1 noname 0.0577 65 H26 7.7544 4.3635 0.2126 H 1 noname 0.0360 66 H27 5.9329 1.9884 2.7433 H 1 noname 0.0303 67 H28 7.5973 1.1048 2.6288 H 1 noname 0.0303 68 H29 -0.6679 6.1864 2.4349 H 1 noname 0.2100 69 H30 6.8950 6.2217 1.2402 H 1 noname 0.0274 70 H31 5.3322 5.2535 1.6696 H 1 noname 0.0274 71 H32 6.6447 3.2530 3.9807 H 1 noname 0.0606 72 H33 9.6476 2.8258 2.6651 H 1 noname 0.0237 73 H34 9.1829 2.0013 1.1576 H 1 noname 0.0237 74 H35 9.4772 3.7568 1.1576 H 1 noname 0.0237 75 H36 7.7019 5.9715 3.2521 H 1 noname 0.0293 76 H37 5.9508 5.4692 3.7479 H 1 noname 0.0293 77 H38 8.3732 -1.1983 -2.0489 H 1 noname 0.0336 78 H39 7.3327 0.2452 -2.0934 H 1 noname 0.0336 79 H40 8.8130 0.2452 -1.1050 H 1 noname 0.0336 80 H41 8.0961 3.9546 5.2269 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 15 23 1 24 15 24 1 25 16 25 1 26 18 26 2 27 18 19 1 28 19 27 1 29 20 28 1 30 20 29 1 31 25 30 1 32 31 27 1 33 27 32 1 34 28 33 1 35 29 31 1 36 34 31 1 37 31 35 1 38 32 36 1 39 33 37 2 40 33 38 1 41 34 39 1 42 34 36 1 43 5 40 1 44 6 41 1 45 7 42 1 46 9 43 1 47 9 44 1 48 13 45 1 49 13 46 1 50 13 47 1 51 16 48 1 52 16 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 27 65 1 69 29 66 1 70 29 67 1 71 30 68 1 72 32 69 1 73 32 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 36 76 1 80 38 77 1 81 38 78 1 82 38 79 1 83 39 80 1 @SUBSTRUCTURE 1 noname 1