@MOLECULE 92329481 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.0412 -0.0148 0.0194 O.3 1 noname -0.3694 2 O2 2.3650 7.1111 4.2194 O.3 1 noname -0.2189 3 O3 1.3609 5.2421 4.9751 O.2 1 noname -0.2559 4 C1 1.4611 -0.0109 -0.0032 C.3 1 noname 0.0843 5 C2 0.6328 1.2754 -0.0241 C.3 1 noname 0.0843 6 C3 1.9495 -0.3259 -1.4185 C.3 1 noname -0.0241 7 C4 0.6139 1.8925 1.3758 C.3 1 noname -0.0241 8 C5 3.4793 -0.3217 -1.4429 C.3 1 noname -0.0507 9 C6 1.2512 3.2827 1.3290 C.3 1 noname -0.0502 10 C7 3.9677 -0.6368 -2.8582 C.3 1 noname -0.0532 11 C8 5.4975 -0.6325 -2.8826 C.3 1 noname -0.0533 12 C9 1.2323 3.8998 2.7289 C.3 1 noname -0.0438 13 C10 5.9859 -0.9476 -4.2979 C.3 1 noname -0.0533 14 C11 7.5157 -0.9434 -4.3223 C.3 1 noname -0.0533 15 C12 1.8697 5.2899 2.6821 C.3 1 noname 0.0335 16 C13 8.0040 -1.2585 -5.7376 C.3 1 noname -0.0533 17 C14 9.5338 -1.2542 -5.7619 C.3 1 noname -0.0533 18 C15 10.0222 -1.5693 -7.1772 C.3 1 noname -0.0535 19 C16 1.8516 5.8788 4.0179 C.2 1 noname 0.1348 20 C17 11.5520 -1.5651 -7.2016 C.3 1 noname -0.0561 21 C18 12.0404 -1.8801 -8.6169 C.3 1 noname -0.0654 22 H1 1.8593 -0.4243 0.9233 H 1 noname 0.0630 23 H2 0.1835 1.7584 -0.8918 H 1 noname 0.0630 24 H3 1.5840 -1.3080 -1.7188 H 1 noname 0.0294 25 H4 1.5730 0.4286 -2.1092 H 1 noname 0.0294 26 H5 -0.4163 1.9766 1.7219 H 1 noname 0.0294 27 H6 1.1765 1.2577 2.0604 H 1 noname 0.0294 28 H7 3.8557 -1.0762 -0.7522 H 1 noname 0.0267 29 H8 3.8447 0.6603 -1.1427 H 1 noname 0.0267 30 H9 0.6886 3.9175 0.6444 H 1 noname 0.0267 31 H10 2.2814 3.1986 0.9829 H 1 noname 0.0267 32 H11 3.6022 -1.6188 -3.1585 H 1 noname 0.0266 33 H12 3.5912 0.1178 -3.5489 H 1 noname 0.0266 34 H13 5.8739 -1.3871 -2.1919 H 1 noname 0.0266 35 H14 5.8629 0.3495 -2.5823 H 1 noname 0.0266 36 H15 0.2022 3.9839 3.0750 H 1 noname 0.0272 37 H16 1.7949 3.2650 3.4134 H 1 noname 0.0272 38 H17 5.6204 -1.9296 -4.5982 H 1 noname 0.0266 39 H18 5.6094 -0.1931 -4.9886 H 1 noname 0.0266 40 H19 7.8921 -1.6979 -3.6316 H 1 noname 0.0266 41 H20 7.8811 0.0387 -4.0220 H 1 noname 0.0266 42 H21 1.3071 5.9247 1.9975 H 1 noname 0.0372 43 H22 2.8999 5.2058 2.3360 H 1 noname 0.0372 44 H23 7.6386 -2.2405 -6.0378 H 1 noname 0.0266 45 H24 7.6276 -0.5039 -6.4282 H 1 noname 0.0266 46 H25 9.9103 -2.0088 -5.0713 H 1 noname 0.0266 47 H26 9.8993 -0.2722 -5.4617 H 1 noname 0.0266 48 H27 9.6568 -2.5513 -7.4775 H 1 noname 0.0266 49 H28 9.6458 -0.8147 -7.8679 H 1 noname 0.0266 50 H29 11.9285 -2.3196 -6.5109 H 1 noname 0.0264 51 H30 11.9175 -0.5830 -6.9013 H 1 noname 0.0264 52 H31 13.1303 -1.8771 -8.6343 H 1 noname 0.0230 53 H32 11.6750 -2.8622 -8.9172 H 1 noname 0.0230 54 H33 11.6640 -1.1256 -9.3076 H 1 noname 0.0230 55 H34 1.9997 7.6847 4.9250 H 1 noname 0.2213 @BOND 1 1 4 1 2 1 5 1 3 2 19 1 4 2 55 1 5 3 19 2 6 4 5 1 7 4 6 1 8 4 22 1 9 5 7 1 10 5 23 1 11 6 8 1 12 6 24 1 13 6 25 1 14 7 9 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 12 1 21 9 30 1 22 9 31 1 23 10 11 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 15 1 30 12 36 1 31 12 37 1 32 13 14 1 33 13 38 1 34 13 39 1 35 14 16 1 36 14 40 1 37 14 41 1 38 15 19 1 39 15 42 1 40 15 43 1 41 16 17 1 42 16 44 1 43 16 45 1 44 17 18 1 45 17 46 1 46 17 47 1 47 18 20 1 48 18 48 1 49 18 49 1 50 20 21 1 51 20 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 21 54 1 @SUBSTRUCTURE 1 noname 1