@MOLECULE 118984412 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2519 -10.6121 1.0921 O.3 1 noname -0.2189 2 O2 -3.7426 -9.8683 -0.9626 O.2 1 noname -0.2559 3 C1 3.0874 -0.7216 -3.8772 C.3 1 noname -0.0533 4 C2 2.1203 -0.2455 -2.8094 C.3 1 noname -0.0530 5 C3 4.4808 -0.9043 -3.2547 C.3 1 noname -0.0533 6 C4 0.7352 -0.0497 -3.4502 C.3 1 noname -0.0498 7 C5 5.4589 -1.3780 -4.3386 C.3 1 noname -0.0535 8 C6 -2.5987 -3.4813 -0.7001 C.3 1 noname -0.0530 9 C7 -2.9720 -4.8758 -1.1704 C.3 1 noname -0.0533 10 C8 -0.2040 0.4896 -2.3727 C.3 1 noname -0.0350 11 C9 -2.8281 -2.4925 -1.8559 C.3 1 noname -0.0498 12 C10 -2.7557 -5.8477 -0.0043 C.3 1 noname -0.0528 13 C11 -2.5078 -1.0895 -1.3420 C.3 1 noname -0.0350 14 C12 6.8611 -1.5656 -3.7344 C.3 1 noname -0.0561 15 C13 -3.1318 -7.2384 -0.4609 C.3 1 noname -0.0439 16 C14 -1.5601 0.5860 -2.8907 C.2 1 noname -0.0885 17 C15 -2.5963 -0.1242 -2.4272 C.2 1 noname -0.0885 18 C16 7.8610 -2.0385 -4.7935 C.3 1 noname -0.0654 19 C17 -2.9256 -8.2799 0.6403 C.3 1 noname 0.0335 20 C18 -3.3165 -9.6143 0.1926 C.2 1 noname 0.1348 21 H1 2.7328 -1.6742 -4.2904 H 1 noname 0.0266 22 H2 3.1284 0.0249 -4.6790 H 1 noname 0.0266 23 H3 2.0619 -0.9917 -2.0033 H 1 noname 0.0267 24 H4 2.4519 0.7062 -2.3807 H 1 noname 0.0267 25 H5 4.4139 -1.6457 -2.4491 H 1 noname 0.0266 26 H6 4.8085 0.0550 -2.8363 H 1 noname 0.0266 27 H7 0.3589 -1.0120 -3.8292 H 1 noname 0.0270 28 H8 0.7736 0.6891 -4.2558 H 1 noname 0.0270 29 H9 5.0927 -2.3276 -4.7486 H 1 noname 0.0266 30 H10 5.4875 -0.6251 -5.1362 H 1 noname 0.0266 31 H11 -3.2149 -3.1779 0.1538 H 1 noname 0.0267 32 H12 -1.5424 -3.4617 -0.3915 H 1 noname 0.0267 33 H13 -4.0242 -4.8712 -1.4831 H 1 noname 0.0266 34 H14 -2.3378 -5.1479 -2.0253 H 1 noname 0.0266 35 H15 -0.0582 -0.1892 -1.5386 H 1 noname 0.0309 36 H16 0.0821 1.4703 -1.9659 H 1 noname 0.0309 37 H17 -3.8738 -2.4960 -2.1768 H 1 noname 0.0270 38 H18 -2.1670 -2.7431 -2.6993 H 1 noname 0.0270 39 H19 -3.3932 -5.5611 0.8351 H 1 noname 0.0267 40 H20 -1.7039 -5.8397 0.2909 H 1 noname 0.0267 41 H21 -3.1514 -0.7458 -0.5193 H 1 noname 0.0309 42 H22 -1.5326 -1.1998 -0.8790 H 1 noname 0.0309 43 H23 6.8141 -2.2964 -2.9271 H 1 noname 0.0264 44 H24 7.2020 -0.6121 -3.3312 H 1 noname 0.0264 45 H25 -4.1745 -7.2470 -0.7785 H 1 noname 0.0272 46 H26 -2.5224 -7.5324 -1.3155 H 1 noname 0.0272 47 H27 -1.7253 1.2232 -3.6520 H 1 noname 0.0572 48 H28 -3.4946 0.0106 -2.8605 H 1 noname 0.0572 49 H29 8.8429 -2.1622 -4.3366 H 1 noname 0.0230 50 H30 7.5297 -2.9914 -5.2061 H 1 noname 0.0230 51 H31 7.9222 -1.2986 -5.5915 H 1 noname 0.0230 52 H32 -3.5130 -8.0040 1.5160 H 1 noname 0.0372 53 H33 -1.8935 -8.3098 0.9895 H 1 noname 0.0372 54 H34 -3.7754 -11.4254 0.9384 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 54 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 10 1 15 6 27 1 16 6 28 1 17 7 14 1 18 7 29 1 19 7 30 1 20 8 9 1 21 8 11 1 22 8 31 1 23 8 32 1 24 9 12 1 25 9 33 1 26 9 34 1 27 10 16 1 28 10 35 1 29 10 36 1 30 11 13 1 31 11 37 1 32 11 38 1 33 12 15 1 34 12 39 1 35 12 40 1 36 13 17 1 37 13 41 1 38 13 42 1 39 14 18 1 40 14 43 1 41 14 44 1 42 15 19 1 43 15 45 1 44 15 46 1 45 16 17 2 46 16 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 18 51 1 51 19 20 1 52 19 52 1 53 19 53 1 @SUBSTRUCTURE 1 noname 1