@MOLECULE 119057603 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.1120 0.4535 0.1741 O.3 1 noname -0.3759 2 O2 4.2818 -1.0276 1.2045 O.3 1 noname -0.3765 3 O3 7.7934 -1.0359 2.1905 O.3 1 noname -0.3765 4 O4 10.9632 -2.5171 3.2209 O.3 1 noname -0.3938 5 C1 -2.3718 4.0873 1.4564 C.3 1 noname -0.0533 6 C2 -2.2353 3.1131 0.2846 C.3 1 noname -0.0532 7 C3 -3.3419 5.2082 1.0775 C.3 1 noname -0.0533 8 C4 -3.4784 6.1824 2.2494 C.3 1 noname -0.0533 9 C5 -1.2653 1.9923 0.6635 C.3 1 noname -0.0508 10 C6 -4.4484 7.3032 1.8705 C.3 1 noname -0.0533 11 C7 -1.1288 1.0181 -0.5084 C.3 1 noname -0.0270 12 C8 -4.5849 8.2774 3.0423 C.3 1 noname -0.0533 13 C9 -0.1587 -0.1028 -0.1295 C.3 1 noname 0.0549 14 C10 -5.5550 9.3983 2.6634 C.3 1 noname -0.0535 15 C11 -5.6915 10.3724 3.8353 C.3 1 noname -0.0561 16 C12 -0.0222 -1.0770 -1.3013 C.3 1 noname -0.0387 17 C13 2.0123 -0.5867 0.5257 C.3 1 noname 0.0705 18 C14 -6.6615 11.4933 3.4563 C.3 1 noname -0.0654 19 C15 3.3815 0.0126 0.8528 C.3 1 noname 0.0702 20 C16 5.5526 -0.4713 1.5080 C.3 1 noname 0.0702 21 C17 6.5227 -1.5922 1.8869 C.3 1 noname 0.0702 22 C18 8.6937 -2.0762 2.5421 C.3 1 noname 0.0699 23 C19 10.0629 -1.4768 2.8692 C.3 1 noname 0.0666 24 H1 -2.7534 3.5558 2.3282 H 1 noname 0.0266 25 H2 -1.3964 4.5143 1.6894 H 1 noname 0.0266 26 H3 -3.2108 2.6861 0.0516 H 1 noname 0.0266 27 H4 -1.8538 3.6446 -0.5872 H 1 noname 0.0266 28 H5 -4.3173 4.7812 0.8445 H 1 noname 0.0266 29 H6 -2.9603 5.7397 0.2057 H 1 noname 0.0266 30 H7 -3.8600 5.6509 3.1211 H 1 noname 0.0266 31 H8 -2.5029 6.6094 2.4824 H 1 noname 0.0266 32 H9 -1.6469 1.4608 1.5353 H 1 noname 0.0267 33 H10 -0.2898 2.4193 0.8965 H 1 noname 0.0267 34 H11 -5.4239 6.8762 1.6375 H 1 noname 0.0266 35 H12 -4.0669 7.8347 0.9987 H 1 noname 0.0266 36 H13 -2.1042 0.5911 -0.7414 H 1 noname 0.0293 37 H14 -0.7472 1.5496 -1.3802 H 1 noname 0.0293 38 H15 -4.9665 7.7459 3.9141 H 1 noname 0.0266 39 H16 -3.6095 8.7044 3.2753 H 1 noname 0.0266 40 H17 -0.5403 -0.6343 0.7423 H 1 noname 0.0600 41 H18 -6.5304 8.9712 2.4304 H 1 noname 0.0266 42 H19 -5.1734 9.9297 1.7916 H 1 noname 0.0266 43 H20 -6.0730 9.8409 4.7070 H 1 noname 0.0264 44 H21 -4.7160 10.7995 4.0683 H 1 noname 0.0264 45 H22 -0.9977 -1.5040 -1.5343 H 1 noname 0.0257 46 H23 0.3593 -0.5455 -2.1731 H 1 noname 0.0257 47 H24 0.6688 -1.8755 -1.0314 H 1 noname 0.0257 48 H25 1.6308 -1.1182 1.3975 H 1 noname 0.0590 49 H26 2.1096 -1.2808 -0.3091 H 1 noname 0.0590 50 H27 -6.7588 12.1873 4.2912 H 1 noname 0.0230 51 H28 -7.6370 11.0663 3.2233 H 1 noname 0.0230 52 H29 -6.2800 12.0248 2.5846 H 1 noname 0.0230 53 H30 3.2843 0.7067 1.6877 H 1 noname 0.0590 54 H31 3.7631 0.5441 -0.0190 H 1 noname 0.0590 55 H32 5.4554 0.2227 2.3429 H 1 noname 0.0590 56 H33 5.9342 0.0602 0.6362 H 1 noname 0.0590 57 H34 6.1411 -2.1237 2.7587 H 1 noname 0.0590 58 H35 6.6199 -2.2862 1.0521 H 1 noname 0.0590 59 H36 8.3121 -2.6077 3.4139 H 1 noname 0.0590 60 H37 8.7910 -2.7702 1.7073 H 1 noname 0.0590 61 H38 9.9657 -0.7828 3.7040 H 1 noname 0.0587 62 H39 10.4445 -0.9453 1.9974 H 1 noname 0.0587 63 H40 11.8402 -2.1331 3.4303 H 1 noname 0.2101 @BOND 1 1 13 1 2 1 17 1 3 2 19 1 4 2 20 1 5 3 21 1 6 3 22 1 7 4 23 1 8 4 63 1 9 5 6 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 9 1 14 6 26 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 11 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 10 35 1 28 11 13 1 29 11 36 1 30 11 37 1 31 12 14 1 32 12 38 1 33 12 39 1 34 13 16 1 35 13 40 1 36 14 15 1 37 14 41 1 38 14 42 1 39 15 18 1 40 15 43 1 41 15 44 1 42 16 45 1 43 16 46 1 44 16 47 1 45 17 19 1 46 17 48 1 47 17 49 1 48 18 50 1 49 18 51 1 50 18 52 1 51 19 53 1 52 19 54 1 53 20 21 1 54 20 55 1 55 20 56 1 56 21 57 1 57 21 58 1 58 22 23 1 59 22 59 1 60 22 60 1 61 23 61 1 62 23 62 1 @SUBSTRUCTURE 1 noname 1