@MOLECULE DB03440 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 10.6078 -4.5333 0.3034 O.2 1 noname -0.2506 2 C1 9.7224 -3.8005 -0.1881 C.2 1 noname 0.1423 3 O2 9.9781 -2.4953 -0.4195 O.3 1 noname -0.2148 4 C2 8.4117 -4.3562 -0.5119 C.3 1 noname 0.0888 5 N1 7.4188 -3.6787 0.2252 N.3 1 noname -0.0734 6 C3 6.1309 -4.0224 0.0880 C.2 1 noname 0.0399 7 O3 5.8253 -5.2008 -0.1958 O.2 1 noname -0.2963 8 C4 5.0846 -3.0205 0.2700 C.3 1 noname 0.0212 9 C5 3.7151 -3.6693 0.0592 C.3 1 noname -0.0450 10 C6 2.6186 -2.6194 0.2499 C.3 1 noname -0.0528 11 C7 1.2491 -3.2681 0.0391 C.3 1 noname -0.0533 12 C8 0.1526 -2.2182 0.2298 C.3 1 noname -0.0533 13 C9 -1.2169 -2.8670 0.0190 C.3 1 noname -0.0533 14 C10 -2.3133 -1.8171 0.2097 C.3 1 noname -0.0533 15 C11 -3.6829 -2.4658 -0.0011 C.3 1 noname -0.0533 16 C12 -4.7793 -1.4159 0.1896 C.3 1 noname -0.0533 17 C13 -6.1488 -2.0647 -0.0212 C.3 1 noname -0.0533 18 C14 -7.2453 -1.0147 0.1695 C.3 1 noname -0.0533 19 C15 -8.6148 -1.6635 -0.0413 C.3 1 noname -0.0533 20 C16 -9.7113 -0.6136 0.1494 C.3 1 noname -0.0535 21 C17 -11.0808 -1.2623 -0.0614 C.3 1 noname -0.0561 22 C18 -12.1773 -0.2124 0.1293 C.3 1 noname -0.0654 23 H1 10.0685 -2.0337 0.4174 H 1 noname 0.2213 24 H2 8.2146 -4.1355 -1.5609 H 1 noname 0.0541 25 H3 8.3997 -5.3880 -0.1605 H 1 noname 0.0541 26 H4 7.6353 -2.9293 0.8668 H 1 noname 0.1315 27 H5 5.1448 -2.7103 1.3131 H 1 noname 0.0361 28 H6 5.2283 -2.2891 -0.5253 H 1 noname 0.0361 29 H7 3.6726 -3.9827 -0.9839 H 1 noname 0.0271 30 H8 3.5891 -4.4039 0.8545 H 1 noname 0.0271 31 H9 2.6611 -2.3059 1.2930 H 1 noname 0.0267 32 H10 2.7446 -1.8848 -0.5455 H 1 noname 0.0267 33 H11 1.2066 -3.5816 -1.0040 H 1 noname 0.0266 34 H12 1.1231 -4.0027 0.8344 H 1 noname 0.0266 35 H13 0.1951 -1.9048 1.2729 H 1 noname 0.0266 36 H14 0.2786 -1.4836 -0.5656 H 1 noname 0.0266 37 H15 -1.2594 -3.1804 -1.0241 H 1 noname 0.0266 38 H16 -1.3429 -3.6016 0.8143 H 1 noname 0.0266 39 H17 -2.2709 -1.5036 1.2528 H 1 noname 0.0266 40 H18 -2.1874 -1.0825 -0.5857 H 1 noname 0.0266 41 H19 -3.7254 -2.7792 -1.0442 H 1 noname 0.0266 42 H20 -3.8088 -3.2004 0.7942 H 1 noname 0.0266 43 H21 -4.7368 -1.1025 1.2327 H 1 noname 0.0266 44 H22 -4.6533 -0.6813 -0.6058 H 1 noname 0.0266 45 H23 -6.1913 -2.3781 -1.0643 H 1 noname 0.0266 46 H24 -6.2748 -2.7992 0.7741 H 1 noname 0.0266 47 H25 -7.2028 -0.7013 1.2126 H 1 noname 0.0266 48 H26 -7.1193 -0.2802 -0.6259 H 1 noname 0.0266 49 H27 -8.6573 -1.9769 -1.0844 H 1 noname 0.0266 50 H28 -8.7408 -2.3981 0.7540 H 1 noname 0.0266 51 H29 -9.6688 -0.3002 1.1925 H 1 noname 0.0266 52 H30 -9.5853 0.1210 -0.6460 H 1 noname 0.0266 53 H31 -11.1233 -1.5758 -1.1045 H 1 noname 0.0264 54 H32 -11.2068 -1.9969 0.7339 H 1 noname 0.0264 55 H33 -12.3451 -0.0517 1.1942 H 1 noname 0.0230 56 H34 -11.8684 0.7240 -0.3353 H 1 noname 0.0230 57 H35 -13.0994 -0.5616 -0.3353 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 8 27 1 27 8 28 1 28 9 29 1 29 9 30 1 30 10 31 1 31 10 32 1 32 11 33 1 33 11 34 1 34 12 35 1 35 12 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 18 47 1 47 18 48 1 48 19 49 1 49 19 50 1 50 20 51 1 51 20 52 1 52 21 53 1 53 21 54 1 54 22 55 1 55 22 56 1 56 22 57 1 @SUBSTRUCTURE 1 noname 1