@MOLECULE 72941619 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 1.5333 -3.3700 0.8314 O.3 1 noname -0.2028 2 O2 5.6609 -1.2362 -0.5978 O.3 1 noname -0.3896 3 O3 6.8343 -4.1955 0.1957 O.3 1 noname -0.3899 4 O4 4.5656 -4.9035 3.3261 O.3 1 noname -0.2896 5 O5 1.9234 -4.5606 2.7035 O.2 1 noname -0.2555 6 O6 3.5086 1.5724 -1.5570 O.2 1 noname -0.2906 7 N1 2.9774 -0.3193 -0.5117 N.3 1 noname -0.0704 8 N2 2.8019 2.0457 1.7193 N.3 1 noname -0.3205 9 C1 3.9632 -2.0271 1.0755 C.3 1 noname 0.0390 10 C2 2.6951 -1.1893 0.6044 C.3 1 noname 0.0504 11 C3 5.1555 -2.3759 0.1020 C.3 1 noname 0.0891 12 C4 3.6771 -3.2663 1.8540 C.2 1 noname 0.0995 13 C5 6.3757 -3.0336 0.8765 C.3 1 noname 0.0866 14 C6 1.3275 -1.9867 0.5653 C.3 1 noname 0.0812 15 C7 6.0856 -3.4548 2.3420 C.3 1 noname 0.0228 16 C8 4.7097 -3.8730 2.5098 C.2 1 noname 0.0124 17 C9 2.3637 -3.7613 1.8412 C.2 1 noname 0.1136 18 C10 0.3671 -1.8399 -0.6443 C.3 1 noname -0.0364 19 C11 3.4149 0.9745 -0.4553 C.2 1 noname 0.0474 20 C12 3.8539 1.7422 0.7365 C.3 1 noname 0.0760 21 C13 4.9990 0.9996 1.4281 C.3 1 noname -0.0414 22 H1 4.4414 -1.3339 1.7724 H 1 noname 0.0400 23 H2 2.4960 -0.4972 1.4208 H 1 noname 0.0503 24 H3 4.7776 -3.0577 -0.6707 H 1 noname 0.0634 25 H4 7.2175 -2.3395 0.9462 H 1 noname 0.0631 26 H5 0.7222 -1.6568 1.4192 H 1 noname 0.0623 27 H6 6.2950 -2.6182 3.0086 H 1 noname 0.0364 28 H7 6.7692 -4.2282 2.6921 H 1 noname 0.0364 29 H8 2.8511 -0.6816 -1.4167 H 1 noname 0.1314 30 H9 0.2053 -0.7825 -0.8535 H 1 noname 0.0257 31 H10 -0.5862 -2.3142 -0.4111 H 1 noname 0.0257 32 H11 0.8076 -2.3199 -1.5183 H 1 noname 0.0257 33 H12 6.3959 -1.5124 -1.1842 H 1 noname 0.2105 34 H13 7.1265 -3.9510 -0.7072 H 1 noname 0.2105 35 H14 4.8892 -4.6609 4.2187 H 1 noname 0.2177 36 H15 4.2014 2.7136 0.3848 H 1 noname 0.0556 37 H16 5.7784 0.7748 0.7001 H 1 noname 0.0251 38 H17 5.4112 1.6245 2.2204 H 1 noname 0.0251 39 H18 4.6231 0.0706 1.8567 H 1 noname 0.0251 40 H19 2.0691 2.6012 1.2733 H 1 noname 0.1191 41 H20 2.4018 1.1733 2.0705 H 1 noname 0.1191 @BOND 1 1 14 1 2 1 17 1 3 11 2 1 4 2 33 1 5 13 3 1 6 3 34 1 7 4 16 1 8 4 35 1 9 5 17 2 10 6 19 2 11 10 7 1 12 7 19 1 13 7 29 1 14 20 8 1 15 8 40 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 12 1 20 9 22 1 21 10 14 1 22 10 23 1 23 11 13 1 24 11 24 1 25 12 16 2 26 12 17 1 27 13 15 1 28 13 25 1 29 14 18 1 30 14 26 1 31 15 16 1 32 15 27 1 33 15 28 1 34 18 30 1 35 18 31 1 36 18 32 1 37 19 20 1 38 20 21 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 @SUBSTRUCTURE 1 noname 1