@MOLECULE 118796444 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 9.0185 -5.3609 -0.8025 O.3 1 noname -0.1948 2 O2 8.5392 -4.3336 -0.1461 O.3 1 noname -0.1948 3 O3 7.2974 -3.6776 1.6991 O.3 1 noname -0.1948 4 O4 10.2602 -6.0169 -2.6477 O.3 1 noname -0.1948 5 O5 6.4972 -2.9952 0.9181 O.3 1 noname -0.1948 6 O6 11.0604 -6.6993 -1.8667 O.3 1 noname -0.1948 7 O7 5.1103 -1.1417 0.7829 O.3 1 noname -0.2151 8 O8 12.4474 -8.5528 -1.7315 O.3 1 noname -0.2151 9 O9 11.7811 -8.9750 -0.6856 O.3 1 noname -0.2340 10 O10 5.7765 -0.7195 -0.2630 O.3 1 noname -0.2340 11 C1 7.8170 -4.7913 0.9876 C.3 1 noname 0.2334 12 C2 9.7407 -4.9032 -1.9362 C.3 1 noname 0.2334 13 C3 6.6642 -5.6873 0.5303 C.3 1 noname 0.0043 14 C4 8.8061 -4.1061 -2.8485 C.3 1 noname 0.0043 15 C5 8.7515 -5.5884 1.8999 C.3 1 noname 0.0043 16 C6 10.8935 -4.0072 -1.4790 C.3 1 noname 0.0043 17 C7 5.9777 -1.8815 1.6295 C.3 1 noname 0.2330 18 C8 11.5800 -7.8130 -2.5782 C.3 1 noname 0.2330 19 C9 7.1305 -0.9855 2.0868 C.3 1 noname 0.0043 20 C10 5.1996 -2.3747 2.8511 C.3 1 noname 0.0043 21 C11 10.4272 -8.7090 -3.0354 C.3 1 noname 0.0043 22 C12 12.3581 -7.3198 -3.7997 C.3 1 noname 0.0043 23 C13 7.6533 -5.0021 -3.3058 C.3 1 noname -0.0600 24 C14 9.9044 -4.6924 2.3571 C.3 1 noname -0.0600 25 C15 5.8861 -6.1805 1.7519 C.3 1 noname -0.0600 26 C16 11.6716 -3.5140 -2.7005 C.3 1 noname -0.0600 27 C17 6.5706 0.2144 2.8534 C.3 1 noname -0.0600 28 C18 10.9870 -9.9089 -3.8020 C.3 1 noname -0.0600 29 C19 13.5109 -6.4238 -3.3424 C.3 1 noname -0.0600 30 C20 4.0468 -3.2707 2.3938 C.3 1 noname -0.0600 31 H1 9.3604 -3.7548 -3.7187 H 1 noname 0.0320 32 H2 8.4073 -3.2513 -2.3023 H 1 noname 0.0320 33 H3 9.1504 -6.4432 1.3537 H 1 noname 0.0320 34 H4 8.1972 -5.9397 2.7701 H 1 noname 0.0320 35 H5 5.9984 -5.1194 -0.1195 H 1 noname 0.0320 36 H6 7.0630 -6.5421 -0.0158 H 1 noname 0.0320 37 H7 10.4946 -3.1524 -0.9328 H 1 noname 0.0320 38 H8 11.5593 -4.5751 -0.8291 H 1 noname 0.0320 39 H9 4.8007 -1.5199 3.3973 H 1 noname 0.0320 40 H10 5.8653 -2.9426 3.5010 H 1 noname 0.0320 41 H11 7.6848 -0.6342 1.2166 H 1 noname 0.0320 42 H12 7.7963 -1.5534 2.7367 H 1 noname 0.0320 43 H13 11.6923 -6.7519 -4.4496 H 1 noname 0.0320 44 H14 12.7569 -8.1746 -4.3459 H 1 noname 0.0320 45 H15 9.7614 -8.1411 -3.6853 H 1 noname 0.0320 46 H16 9.8729 -9.0603 -2.1652 H 1 noname 0.0320 47 H17 10.5701 -5.2602 3.0070 H 1 noname 0.0232 48 H18 12.4929 -2.8757 -2.3748 H 1 noname 0.0232 49 H19 11.0058 -2.9462 -3.3504 H 1 noname 0.0232 50 H20 12.0704 -4.3689 -3.2467 H 1 noname 0.0232 51 H21 5.0648 -6.8188 1.4261 H 1 noname 0.0232 52 H22 10.4587 -4.3410 1.4869 H 1 noname 0.0232 53 H23 9.5055 -3.8375 2.9033 H 1 noname 0.0232 54 H24 6.9875 -4.4343 -3.9556 H 1 noname 0.0232 55 H25 8.0521 -5.8570 -3.8519 H 1 noname 0.0232 56 H26 7.0990 -5.3535 -2.4355 H 1 noname 0.0232 57 H27 5.4873 -5.3256 2.2981 H 1 noname 0.0232 58 H28 6.5519 -6.7483 2.4018 H 1 noname 0.0232 59 H29 7.3919 0.8527 3.1792 H 1 noname 0.0232 60 H30 3.4924 -3.6221 3.2641 H 1 noname 0.0232 61 H31 3.3810 -2.7029 1.7439 H 1 noname 0.0232 62 H32 4.4456 -4.1256 1.8477 H 1 noname 0.0232 63 H33 14.0652 -6.0724 -4.2127 H 1 noname 0.0232 64 H34 5.9048 0.7823 2.2035 H 1 noname 0.0232 65 H35 6.0163 -0.1370 3.7237 H 1 noname 0.0232 66 H36 10.1658 -10.5472 -4.1278 H 1 noname 0.0232 67 H37 13.1121 -5.5690 -2.7963 H 1 noname 0.0232 68 H38 14.1767 -6.9917 -2.6926 H 1 noname 0.0232 69 H39 11.5414 -9.5576 -4.6723 H 1 noname 0.0232 70 H40 11.6528 -10.4768 -3.1522 H 1 noname 0.0232 71 H41 11.4226 -8.2065 -0.1946 H 1 noname 0.2548 72 H42 6.1351 -1.4881 -0.7541 H 1 noname 0.2548 @BOND 1 1 2 1 2 1 12 1 3 2 11 1 4 3 5 1 5 3 11 1 6 4 6 1 7 4 12 1 8 5 17 1 9 6 18 1 10 7 10 1 11 7 17 1 12 8 9 1 13 8 18 1 14 9 71 1 15 10 72 1 16 11 13 1 17 11 15 1 18 12 14 1 19 12 16 1 20 13 25 1 21 13 35 1 22 13 36 1 23 14 23 1 24 14 31 1 25 14 32 1 26 15 24 1 27 15 33 1 28 15 34 1 29 16 26 1 30 16 37 1 31 16 38 1 32 17 19 1 33 17 20 1 34 18 21 1 35 18 22 1 36 19 27 1 37 19 41 1 38 19 42 1 39 20 30 1 40 20 39 1 41 20 40 1 42 21 28 1 43 21 45 1 44 21 46 1 45 22 29 1 46 22 43 1 47 22 44 1 48 23 54 1 49 23 55 1 50 23 56 1 51 24 47 1 52 24 52 1 53 24 53 1 54 25 51 1 55 25 57 1 56 25 58 1 57 26 48 1 58 26 49 1 59 26 50 1 60 27 59 1 61 27 64 1 62 27 65 1 63 28 66 1 64 28 69 1 65 28 70 1 66 29 63 1 67 29 67 1 68 29 68 1 69 30 60 1 70 30 61 1 71 30 62 1 @SUBSTRUCTURE 1 noname 1