@MOLECULE 72941488 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.9143 0.0086 -2.5560 O.3 1 noname -0.3927 2 O2 0.1603 -11.7910 0.7472 O.3 1 noname -0.2189 3 O3 -1.2189 -11.0318 -0.8396 O.2 1 noname -0.2559 4 C1 -1.1120 0.9918 -3.4987 C.3 1 noname -0.0267 5 C2 -0.5276 0.9226 -4.8924 C.3 1 noname -0.0508 6 C3 -0.5033 -0.1320 -2.6521 C.3 1 noname 0.0576 7 C4 -1.1419 2.0471 -5.7301 C.3 1 noname -0.0532 8 C5 -0.5457 1.9930 -7.1428 C.3 1 noname -0.0535 9 C6 -1.0776 -0.0102 -1.2372 C.3 1 noname -0.0088 10 C7 -1.6473 -4.6599 0.2997 C.3 1 noname -0.0530 11 C8 -2.5242 -3.6736 -0.4976 C.3 1 noname -0.0498 12 C9 -1.8192 -6.0463 -0.2918 C.3 1 noname -0.0533 13 C10 -2.3875 -2.2978 0.1527 C.3 1 noname -0.0350 14 C11 -0.9572 -7.0219 0.5194 C.3 1 noname -0.0528 15 C12 -1.1443 3.1152 -8.0081 C.3 1 noname -0.0561 16 C13 -2.5214 -0.2755 -1.2251 C.2 1 noname -0.0868 17 C14 -3.1085 -1.3073 -0.6194 C.2 1 noname -0.0875 18 C15 -1.1324 -8.4031 -0.0626 C.3 1 noname -0.0439 19 C16 -0.5680 3.0881 -9.4266 C.3 1 noname -0.0654 20 C17 -0.2822 -9.4197 0.6886 C.3 1 noname 0.0335 21 C18 -0.4723 -10.7687 0.1384 C.2 1 noname 0.1348 22 H1 -2.1902 0.8634 -3.5866 H 1 noname 0.0293 23 H2 -0.8989 1.9458 -3.0110 H 1 noname 0.0293 24 H3 -0.7593 -0.0543 -5.3306 H 1 noname 0.0267 25 H4 0.5547 1.0458 -4.8273 H 1 noname 0.0267 26 H5 -0.7441 -1.1250 -3.0650 H 1 noname 0.0603 27 H6 -2.2302 1.9114 -5.7680 H 1 noname 0.0266 28 H7 -0.9147 3.0090 -5.2541 H 1 noname 0.0266 29 H8 -0.7743 1.0132 -7.5809 H 1 noname 0.0266 30 H9 0.5424 2.1120 -7.0669 H 1 noname 0.0266 31 H10 -0.9138 0.9692 -0.7599 H 1 noname 0.0336 32 H11 -0.4482 -0.6916 -0.6736 H 1 noname 0.0336 33 H12 -1.9622 -4.6300 1.3505 H 1 noname 0.0267 34 H13 -0.5926 -4.3460 0.2389 H 1 noname 0.0267 35 H14 -3.5816 -3.9537 -0.4536 H 1 noname 0.0270 36 H15 -2.1851 -3.6263 -1.5441 H 1 noname 0.0270 37 H16 -2.8798 -6.3220 -0.2335 H 1 noname 0.0266 38 H17 -1.5010 -6.0278 -1.3429 H 1 noname 0.0266 39 H18 -2.7476 -2.2399 1.1906 H 1 noname 0.0309 40 H19 -1.3149 -2.1467 0.2343 H 1 noname 0.0309 41 H20 -1.2871 -7.0208 1.5583 H 1 noname 0.0267 42 H21 0.0977 -6.7495 0.4858 H 1 noname 0.0267 43 H22 -2.2273 3.0005 -8.0537 H 1 noname 0.0264 44 H23 -0.9079 4.0765 -7.5520 H 1 noname 0.0264 45 H24 -3.1373 0.3518 -1.7167 H 1 noname 0.0573 46 H25 -4.1079 -1.3953 -0.7078 H 1 noname 0.0572 47 H26 -2.1817 -8.6920 -0.0030 H 1 noname 0.0272 48 H27 -0.8335 -8.4201 -1.1107 H 1 noname 0.0272 49 H28 1.2787 -0.7200 -2.0112 H 1 noname 0.2104 50 H29 -1.0101 3.8928 -10.0139 H 1 noname 0.0230 51 H30 -0.7963 2.1299 -9.8932 H 1 noname 0.0230 52 H31 0.5128 3.2222 -9.3822 H 1 noname 0.0230 53 H32 -0.5578 -9.4153 1.7432 H 1 noname 0.0372 54 H33 0.7790 -9.1725 0.6629 H 1 noname 0.0372 55 H34 -0.1667 -12.7065 0.6131 H 1 noname 0.2213 @BOND 1 1 6 1 2 1 49 1 3 2 21 1 4 2 55 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 9 1 14 6 26 1 15 7 8 1 16 7 27 1 17 7 28 1 18 8 15 1 19 8 29 1 20 8 30 1 21 9 16 1 22 9 31 1 23 9 32 1 24 10 11 1 25 10 12 1 26 10 33 1 27 10 34 1 28 11 13 1 29 11 35 1 30 11 36 1 31 12 14 1 32 12 37 1 33 12 38 1 34 13 17 1 35 13 39 1 36 13 40 1 37 14 18 1 38 14 41 1 39 14 42 1 40 15 19 1 41 15 43 1 42 15 44 1 43 16 17 2 44 16 45 1 45 17 46 1 46 18 20 1 47 18 47 1 48 18 48 1 49 19 50 1 50 19 51 1 51 19 52 1 52 20 21 1 53 20 53 1 54 20 54 1 @SUBSTRUCTURE 1 noname 1