@MOLECULE 91810514 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.9144 0.0086 -2.5561 O.3 1 noname -0.3927 2 O2 0.1604 -11.7940 0.7473 O.3 1 noname -0.2189 3 O3 -1.2211 -11.0335 -0.8426 O.2 1 noname -0.2559 4 C1 -1.1119 0.9919 -3.4989 C.3 1 noname -0.0267 5 C2 -0.5275 0.9227 -4.8925 C.3 1 noname -0.0508 6 C3 -0.5032 -0.1320 -2.6522 C.3 1 noname 0.0576 7 C4 -1.1419 2.0471 -5.7302 C.3 1 noname -0.0532 8 C5 -1.0773 -0.0102 -1.2370 C.3 1 noname -0.0088 9 C6 -0.5457 1.9930 -7.1429 C.3 1 noname -0.0535 10 C7 -1.6517 -4.6538 0.2961 C.3 1 noname -0.0530 11 C8 -1.8214 -6.0418 -0.2934 C.3 1 noname -0.0533 12 C9 -2.5264 -3.6706 -0.4995 C.3 1 noname -0.0498 13 C10 -0.9587 -7.0148 0.5195 C.3 1 noname -0.0528 14 C11 -2.3874 -2.2967 0.1530 C.3 1 noname -0.0350 15 C12 -1.1443 3.1152 -8.0083 C.3 1 noname -0.0561 16 C13 -2.5213 -0.2755 -1.2249 C.2 1 noname -0.0868 17 C14 -1.1268 -8.4022 -0.0556 C.3 1 noname -0.0439 18 C15 -3.1085 -1.3071 -0.6191 C.2 1 noname -0.0875 19 C16 -0.2805 -9.4386 0.6855 C.3 1 noname 0.0335 20 C17 -0.5680 3.0882 -9.4268 C.3 1 noname -0.0654 21 C18 -0.4728 -10.7779 0.1350 C.2 1 noname 0.1348 22 H1 -2.1902 0.8635 -3.5869 H 1 noname 0.0293 23 H2 -0.8989 1.9459 -3.0110 H 1 noname 0.0293 24 H3 -0.7593 -0.0543 -5.3306 H 1 noname 0.0267 25 H4 0.5548 1.0458 -4.8274 H 1 noname 0.0267 26 H5 -0.7440 -1.1250 -3.0650 H 1 noname 0.0603 27 H6 -2.2303 1.9114 -5.7680 H 1 noname 0.0266 28 H7 -0.9147 3.0090 -5.2541 H 1 noname 0.0266 29 H8 -0.9139 0.9697 -0.7599 H 1 noname 0.0336 30 H9 -0.4483 -0.6919 -0.6733 H 1 noname 0.0336 31 H10 -0.7743 1.0132 -7.5809 H 1 noname 0.0266 32 H11 0.5425 2.1119 -7.0669 H 1 noname 0.0266 33 H12 -1.9611 -4.6333 1.3472 H 1 noname 0.0267 34 H13 -0.5953 -4.3502 0.2386 H 1 noname 0.0267 35 H14 -2.8819 -6.3206 -0.2364 H 1 noname 0.0266 36 H15 -1.5037 -6.0265 -1.3453 H 1 noname 0.0266 37 H16 -3.5828 -3.9536 -0.4540 H 1 noname 0.0270 38 H17 -2.1853 -3.6258 -1.5449 H 1 noname 0.0270 39 H18 -1.2889 -7.0156 1.5608 H 1 noname 0.0267 40 H19 0.0916 -6.7223 0.4486 H 1 noname 0.0267 41 H20 -2.7481 -2.2400 1.1909 H 1 noname 0.0309 42 H21 -1.3146 -2.1455 0.2342 H 1 noname 0.0309 43 H22 -2.2273 3.0006 -8.0538 H 1 noname 0.0264 44 H23 -0.9078 4.0766 -7.5522 H 1 noname 0.0264 45 H24 -3.1375 0.3517 -1.7165 H 1 noname 0.0573 46 H25 -2.1771 -8.6901 -0.0087 H 1 noname 0.0272 47 H26 -0.8258 -8.4149 -1.1031 H 1 noname 0.0272 48 H27 -4.1080 -1.3952 -0.7078 H 1 noname 0.0572 49 H28 1.2788 -0.7200 -2.0113 H 1 noname 0.2104 50 H29 -0.5485 -9.4381 1.7421 H 1 noname 0.0372 51 H30 0.7814 -9.1935 0.6632 H 1 noname 0.0372 52 H31 -1.0102 3.8930 -10.0140 H 1 noname 0.0230 53 H32 -0.7964 2.1300 -9.8935 H 1 noname 0.0230 54 H33 0.5128 3.2223 -9.3825 H 1 noname 0.0230 55 H34 -0.1665 -12.7073 0.6131 H 1 noname 0.2213 @BOND 1 6 1 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 8 1 14 6 26 1 15 7 9 1 16 7 27 1 17 7 28 1 18 8 16 1 19 8 29 1 20 8 30 1 21 9 15 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 20 1 41 15 43 1 42 15 44 1 43 16 18 2 44 16 45 1 45 17 19 1 46 17 46 1 47 17 47 1 48 18 48 1 49 19 21 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 @SUBSTRUCTURE 1 noname 1