@MOLECULE 71587413 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.1126 1.7429 -0.9544 O.2 1 noname -0.2968 2 O2 7.3911 4.3686 1.4402 O.3 1 noname -0.3949 3 O3 1.7629 6.5481 3.0005 O.3 1 noname -0.2148 4 O4 3.7400 6.8244 1.9577 O.2 1 noname -0.2507 5 N1 3.7880 4.5679 0.6887 N.3 1 noname -0.2904 6 N2 2.2898 1.9745 -1.4439 N.3 1 noname -0.0796 7 C1 4.3285 -2.5450 -1.9860 C.3 1 noname -0.0533 8 C2 4.4469 -4.0695 -2.0399 C.3 1 noname -0.0533 9 C3 2.8867 -2.1569 -1.6523 C.3 1 noname -0.0528 10 C4 5.8888 -4.4575 -2.3736 C.3 1 noname -0.0533 11 C5 2.7683 -0.6325 -1.5985 C.3 1 noname -0.0450 12 C6 6.0072 -5.9820 -2.4274 C.3 1 noname -0.0535 13 C7 1.3264 -0.2444 -1.2647 C.3 1 noname 0.0212 14 C8 7.4490 -6.3701 -2.7612 C.3 1 noname -0.0561 15 C9 3.6674 3.2614 0.0437 C.3 1 noname 0.0119 16 C10 2.4061 3.2345 -0.8218 C.3 1 noname 0.0155 17 C11 1.2134 1.2103 -1.2134 C.2 1 noname 0.0375 18 C12 4.9933 4.5936 1.5158 C.3 1 noname 0.0221 19 C13 2.6155 4.8069 1.5286 C.3 1 noname 0.0850 20 C14 7.5675 -7.8945 -2.8150 C.3 1 noname -0.0654 21 C15 6.2204 4.3436 0.6369 C.3 1 noname 0.0559 22 C16 2.7359 6.1116 2.1727 C.2 1 noname 0.1422 23 H1 4.6032 -2.1249 -2.9536 H 1 noname 0.0266 24 H2 4.9967 -2.1556 -1.2179 H 1 noname 0.0266 25 H3 3.7788 -4.4589 -2.8080 H 1 noname 0.0266 26 H4 4.1723 -4.4896 -1.0723 H 1 noname 0.0266 27 H5 2.2185 -2.5464 -2.4204 H 1 noname 0.0267 28 H6 2.6120 -2.5771 -0.6848 H 1 noname 0.0267 29 H7 6.1635 -4.0374 -3.3411 H 1 noname 0.0266 30 H8 6.5569 -4.0681 -1.6055 H 1 noname 0.0266 31 H9 3.0429 -0.2123 -2.5660 H 1 noname 0.0271 32 H10 3.4364 -0.2430 -0.8304 H 1 noname 0.0271 33 H11 5.3390 -6.3714 -3.1955 H 1 noname 0.0266 34 H12 5.7325 -6.4021 -1.4599 H 1 noname 0.0266 35 H13 0.6583 -0.6338 -2.0328 H 1 noname 0.0361 36 H14 1.0517 -0.6645 -0.2972 H 1 noname 0.0361 37 H15 7.7237 -5.9499 -3.7287 H 1 noname 0.0264 38 H16 8.1172 -5.9806 -1.9931 H 1 noname 0.0264 39 H17 3.6019 2.4847 0.8057 H 1 noname 0.0444 40 H18 4.5416 3.0833 -0.5824 H 1 noname 0.0444 41 H19 1.5319 3.4127 -0.1957 H 1 noname 0.0446 42 H20 2.4716 4.0112 -1.5838 H 1 noname 0.0446 43 H21 2.9889 1.6609 -2.0387 H 1 noname 0.1310 44 H22 4.9278 3.8170 2.2778 H 1 noname 0.0454 45 H23 5.0832 5.5677 1.9967 H 1 noname 0.0454 46 H24 1.7169 4.7877 0.9120 H 1 noname 0.0538 47 H25 2.5499 4.0302 2.2905 H 1 noname 0.0538 48 H26 8.5947 -8.1710 -3.0527 H 1 noname 0.0230 49 H27 6.8993 -8.2840 -3.5831 H 1 noname 0.0230 50 H28 7.2928 -8.3147 -1.8474 H 1 noname 0.0230 51 H29 6.1305 3.3695 0.1560 H 1 noname 0.0576 52 H30 6.2860 5.1203 -0.1250 H 1 noname 0.0576 53 H31 8.1771 4.2084 0.8773 H 1 noname 0.2100 54 H32 1.9842 7.1471 3.7439 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 21 1 3 2 53 1 4 3 22 1 5 3 54 1 6 4 22 2 7 5 15 1 8 5 18 1 9 5 19 1 10 6 16 1 11 6 17 1 12 6 43 1 13 7 8 1 14 7 9 1 15 7 23 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 12 1 24 10 29 1 25 10 30 1 26 11 13 1 27 11 31 1 28 11 32 1 29 12 14 1 30 12 33 1 31 12 34 1 32 13 17 1 33 13 35 1 34 13 36 1 35 14 20 1 36 14 37 1 37 14 38 1 38 15 16 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 18 21 1 44 18 44 1 45 18 45 1 46 19 22 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 @SUBSTRUCTURE 1 noname 1