@MOLECULE 71300366 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.4927 0.2432 2.7772 O.3 1 noname -0.3922 2 O2 -0.2789 3.2461 -0.0392 O.2 1 noname -0.2960 3 O3 4.4524 1.1387 0.2503 O.3 1 noname -0.3812 4 O4 -3.5172 0.7964 -3.0815 O.3 1 noname -0.3889 5 O5 10.0074 2.5779 -1.8195 O.3 1 noname -0.2189 6 O6 9.0958 2.7100 0.2358 O.2 1 noname -0.2559 7 C1 0.8951 -0.0326 0.4124 C.3 1 noname 0.0006 8 C2 0.3361 0.8946 -0.6752 C.3 1 noname 0.0412 9 C3 -0.1548 0.0260 1.5322 C.3 1 noname 0.0649 10 C4 -1.0665 1.2174 1.2157 C.3 1 noname 0.0331 11 C5 2.2222 0.5280 0.9278 C.3 1 noname -0.0233 12 C6 -0.3277 2.0094 0.1356 C.2 1 noname 0.1396 13 C7 -0.6582 0.1978 -1.4307 C.2 1 noname -0.0697 14 C8 3.2208 0.6185 -0.2279 C.3 1 noname 0.0471 15 C9 -1.2825 0.8103 -2.4327 C.2 1 noname -0.0649 16 C10 -2.2769 0.1135 -3.1881 C.3 1 noname 0.0722 17 C11 -1.8524 0.0534 -4.6569 C.3 1 noname -0.0233 18 C12 -2.9162 -0.6921 -5.4651 C.3 1 noname -0.0505 19 C13 5.3792 1.2227 -0.8223 C.3 1 noname 0.0472 20 C14 -2.4917 -0.7522 -6.9338 C.3 1 noname -0.0534 21 C15 6.7062 1.7833 -0.3070 C.3 1 noname -0.0203 22 C16 -3.5556 -1.4977 -7.7421 C.3 1 noname -0.0561 23 C17 7.7048 1.8737 -1.4627 C.3 1 noname 0.0356 24 C18 -3.1311 -1.5578 -9.2108 C.3 1 noname -0.0654 25 C19 8.9711 2.4087 -0.9710 C.2 1 noname 0.1348 26 H1 1.0696 -1.0596 0.0915 H 1 noname 0.0340 27 H2 1.0969 1.2576 -1.3662 H 1 noname 0.0430 28 H3 -0.7656 -0.8758 1.5726 H 1 noname 0.0607 29 H4 -2.0134 0.8542 0.8162 H 1 noname 0.0373 30 H5 -1.3292 1.8274 2.0800 H 1 noname 0.0373 31 H6 2.0592 1.5214 1.3457 H 1 noname 0.0294 32 H7 2.6193 -0.1306 1.7003 H 1 noname 0.0294 33 H8 -0.8819 -0.7405 -1.2078 H 1 noname 0.0581 34 H9 2.8237 1.2770 -1.0005 H 1 noname 0.0566 35 H10 3.3838 -0.3749 -0.6459 H 1 noname 0.0566 36 H11 -0.1771 0.2806 3.4916 H 1 noname 0.2104 37 H12 -1.0588 1.7485 -2.6556 H 1 noname 0.0599 38 H13 -2.3851 -0.8991 -2.7995 H 1 noname 0.0645 39 H14 -1.7442 1.0660 -5.0455 H 1 noname 0.0296 40 H15 -0.9002 -0.4709 -4.7387 H 1 noname 0.0296 41 H16 -3.8684 -0.1679 -5.3832 H 1 noname 0.0267 42 H17 -3.0244 -1.7047 -5.0765 H 1 noname 0.0267 43 H18 4.9821 1.8812 -1.5948 H 1 noname 0.0566 44 H19 5.5422 0.2293 -1.2402 H 1 noname 0.0566 45 H20 -2.3835 0.2604 -7.3225 H 1 noname 0.0266 46 H21 -1.5396 -1.2764 -7.0157 H 1 noname 0.0266 47 H22 6.5432 2.7767 0.1110 H 1 noname 0.0295 48 H23 7.1033 1.1247 0.4655 H 1 noname 0.0295 49 H24 -3.7891 0.8349 -2.1407 H 1 noname 0.2108 50 H25 -4.5077 -0.9734 -7.6602 H 1 noname 0.0264 51 H26 -3.6638 -2.5103 -7.3535 H 1 noname 0.0264 52 H27 7.3077 2.5323 -2.2352 H 1 noname 0.0373 53 H28 7.8678 0.8803 -1.8806 H 1 noname 0.0373 54 H29 -3.8890 -2.0889 -9.7866 H 1 noname 0.0230 55 H30 -3.0229 -0.5452 -9.5994 H 1 noname 0.0230 56 H31 -2.1790 -2.0820 -9.2927 H 1 noname 0.0230 57 H32 10.6604 3.2909 -1.6595 H 1 noname 0.2213 @BOND 1 9 1 1 2 1 36 1 3 2 12 2 4 3 14 1 5 3 19 1 6 16 4 1 7 4 49 1 8 5 25 1 9 5 57 1 10 6 25 2 11 7 8 1 12 7 9 1 13 7 11 1 14 7 26 1 15 8 12 1 16 8 13 1 17 8 27 1 18 9 10 1 19 9 28 1 20 10 12 1 21 10 29 1 22 10 30 1 23 11 14 1 24 11 31 1 25 11 32 1 26 13 15 2 27 13 33 1 28 14 34 1 29 14 35 1 30 15 16 1 31 15 37 1 32 16 17 1 33 16 38 1 34 17 18 1 35 17 39 1 36 17 40 1 37 18 20 1 38 18 41 1 39 18 42 1 40 19 21 1 41 19 43 1 42 19 44 1 43 20 22 1 44 20 45 1 45 20 46 1 46 21 23 1 47 21 47 1 48 21 48 1 49 22 24 1 50 22 50 1 51 22 51 1 52 23 25 1 53 23 52 1 54 23 53 1 55 24 54 1 56 24 55 1 57 24 56 1 @SUBSTRUCTURE 1 noname 1