@MOLECULE 71587650 70 70 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3519 1.3236 -0.1210 O.3 1 noname -0.2056 2 O2 -6.6924 3.5366 0.1223 O.2 1 noname -0.2556 3 O3 -9.0516 4.2769 -0.4947 O.3 1 noname -0.2763 4 C1 -4.5072 0.1444 -1.1272 C.3 1 noname -0.0172 5 C2 -3.3170 0.3102 -2.0741 C.3 1 noname -0.0482 6 C3 -5.4588 -0.9160 -1.6848 C.3 1 noname -0.0482 7 C4 -2.3654 1.3706 -1.5165 C.3 1 noname -0.0529 8 C5 -4.7187 -2.2490 -1.8120 C.3 1 noname -0.0529 9 C6 -1.1752 1.5364 -2.4635 C.3 1 noname -0.0533 10 C7 -5.2473 1.4775 -0.9999 C.3 1 noname 0.0596 11 C8 -0.2236 2.5968 -1.9058 C.3 1 noname -0.0533 12 C9 -5.6703 -3.3094 -2.3697 C.3 1 noname -0.0533 13 C10 0.9666 2.7626 -2.8528 C.3 1 noname -0.0533 14 C11 1.9181 3.8230 -2.2951 C.3 1 noname -0.0533 15 C12 -4.9302 -4.6425 -2.4969 C.3 1 noname -0.0535 16 C13 3.1084 3.9889 -3.2421 C.3 1 noname -0.0533 17 C14 -5.8818 -5.7029 -3.0546 C.3 1 noname -0.0561 18 C15 4.0599 5.0492 -2.6845 C.3 1 noname -0.0535 19 C16 5.2501 5.2151 -3.6315 C.3 1 noname -0.0561 20 C17 -5.1417 -7.0359 -3.1818 C.3 1 noname -0.0654 21 C18 -7.1553 2.3757 0.1441 C.2 1 noname 0.0972 22 C19 6.2017 6.2755 -3.0738 C.3 1 noname -0.0654 23 C20 -8.4972 2.1680 0.4413 C.2 1 noname 0.0199 24 C21 -9.4396 3.1355 0.1129 C.2 1 noname 0.0471 25 C22 -8.8966 0.9927 1.0669 C.2 1 noname 0.0008 26 C23 -10.7815 2.9277 0.4101 C.2 1 noname -0.0162 27 C24 -10.2385 0.7850 1.3641 C.2 1 noname -0.0564 28 C25 -11.1809 1.7525 1.0357 C.2 1 noname -0.0284 29 H1 -4.1500 -0.1679 -0.1459 H 1 noname 0.0326 30 H2 -3.6742 0.6226 -3.0554 H 1 noname 0.0270 31 H3 -2.7898 -0.6394 -2.1648 H 1 noname 0.0270 32 H4 -6.3067 -1.0341 -1.0102 H 1 noname 0.0270 33 H5 -5.8160 -0.6036 -2.6661 H 1 noname 0.0270 34 H6 -2.8927 2.3203 -1.4258 H 1 noname 0.0267 35 H7 -2.0082 1.0583 -0.5352 H 1 noname 0.0267 36 H8 -4.3615 -2.5614 -0.8308 H 1 noname 0.0267 37 H9 -3.8708 -2.1309 -2.4867 H 1 noname 0.0267 38 H10 -1.5324 1.8488 -3.4448 H 1 noname 0.0266 39 H11 -0.6480 0.5868 -2.5541 H 1 noname 0.0266 40 H12 -5.6045 1.7899 -1.9812 H 1 noname 0.0576 41 H13 -4.5694 2.2329 -0.6026 H 1 noname 0.0576 42 H14 -0.7509 3.5465 -1.8152 H 1 noname 0.0266 43 H15 0.1336 2.2845 -0.9245 H 1 noname 0.0266 44 H16 -6.5182 -3.4275 -1.6951 H 1 noname 0.0266 45 H17 -6.0275 -2.9970 -3.3510 H 1 noname 0.0266 46 H18 0.6094 3.0750 -3.8341 H 1 noname 0.0266 47 H19 1.4938 1.8130 -2.9435 H 1 noname 0.0266 48 H20 1.3909 4.7727 -2.2045 H 1 noname 0.0266 49 H21 2.2753 3.5107 -1.3139 H 1 noname 0.0266 50 H22 -4.5730 -4.9548 -1.5157 H 1 noname 0.0266 51 H23 -4.0823 -4.5243 -3.1716 H 1 noname 0.0266 52 H24 2.7511 4.3012 -4.2234 H 1 noname 0.0266 53 H25 3.6356 3.0392 -3.3328 H 1 noname 0.0266 54 H26 -6.7297 -5.8210 -2.3800 H 1 noname 0.0264 55 H27 -6.2390 -5.3905 -4.0359 H 1 noname 0.0264 56 H28 3.5327 5.9989 -2.5938 H 1 noname 0.0266 57 H29 4.4171 4.7369 -1.7032 H 1 noname 0.0266 58 H30 4.8929 5.5274 -4.6128 H 1 noname 0.0264 59 H31 5.7774 4.2654 -3.7221 H 1 noname 0.0264 60 H32 -5.8197 -7.7913 -3.5791 H 1 noname 0.0230 61 H33 -4.7845 -7.3483 -2.2006 H 1 noname 0.0230 62 H34 -4.2938 -6.9178 -3.8565 H 1 noname 0.0230 63 H35 7.0496 6.3936 -3.7485 H 1 noname 0.0230 64 H36 5.6745 7.2251 -2.9832 H 1 noname 0.0230 65 H37 6.5589 5.9631 -2.0925 H 1 noname 0.0230 66 H38 -8.2050 0.2827 1.3079 H 1 noname 0.0632 67 H39 -11.4730 3.6377 0.1691 H 1 noname 0.0650 68 H40 -10.5316 -0.0774 1.8231 H 1 noname 0.0622 69 H41 -12.1656 1.6001 1.2538 H 1 noname 0.0623 70 H42 -9.8344 4.8447 -0.6537 H 1 noname 0.2182 @BOND 1 1 10 1 2 1 21 1 3 2 21 2 4 3 24 1 5 3 70 1 6 4 5 1 7 4 6 1 8 4 10 1 9 4 29 1 10 5 7 1 11 5 30 1 12 5 31 1 13 6 8 1 14 6 32 1 15 6 33 1 16 7 9 1 17 7 34 1 18 7 35 1 19 8 12 1 20 8 36 1 21 8 37 1 22 9 11 1 23 9 38 1 24 9 39 1 25 10 40 1 26 10 41 1 27 11 13 1 28 11 42 1 29 11 43 1 30 12 15 1 31 12 44 1 32 12 45 1 33 13 14 1 34 13 46 1 35 13 47 1 36 14 16 1 37 14 48 1 38 14 49 1 39 15 17 1 40 15 50 1 41 15 51 1 42 16 18 1 43 16 52 1 44 16 53 1 45 17 20 1 46 17 54 1 47 17 55 1 48 18 19 1 49 18 56 1 50 18 57 1 51 19 22 1 52 19 58 1 53 19 59 1 54 20 60 1 55 20 61 1 56 20 62 1 57 21 23 1 58 22 63 1 59 22 64 1 60 22 65 1 61 23 24 1 62 23 25 2 63 24 26 2 64 25 27 1 65 25 66 1 66 26 28 1 67 26 67 1 68 27 28 2 69 27 68 1 70 28 69 1 @SUBSTRUCTURE 1 noname 1