@MOLECULE 101042985 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.2907 2.3584 0.4606 O.3 1 noname -0.3695 2 O2 1.3304 -2.2287 -2.3897 O.3 1 noname -0.3923 3 O3 3.9694 2.3890 -2.0372 O.2 1 noname -0.2952 4 C1 2.2097 0.7485 -1.4078 C.3 1 noname 0.0678 5 C2 1.2249 0.2203 -2.5870 C.3 1 noname 0.0250 6 C3 1.5438 0.9663 0.0729 C.3 1 noname 0.0968 7 C4 1.3895 -1.1719 -3.3363 C.3 1 noname 0.0626 8 C5 -0.2050 0.2125 -2.1438 C.2 1 noname -0.0588 9 C6 2.7663 2.1758 -1.7732 C.2 1 noname 0.1412 10 C7 0.2992 -1.4039 -4.4518 C.3 1 noname -0.0203 11 C8 3.5479 -0.0530 -1.4142 C.3 1 noname -0.0489 12 C9 0.2059 0.4550 0.1696 C.2 1 noname -0.0540 13 C10 -0.9180 -0.3999 -4.3694 C.3 1 noname -0.0231 14 C11 2.2910 0.4746 1.3502 C.3 1 noname -0.0311 15 C12 -0.5856 0.1847 -0.8634 C.2 1 noname -0.0549 16 C13 -1.2204 -0.0441 -2.9887 C.2 1 noname -0.0671 17 C14 1.6788 3.3065 -1.7769 C.3 1 noname 0.0304 18 C15 0.7400 3.2360 -0.5565 C.3 1 noname 0.0548 19 C16 -0.5889 0.8667 -5.1621 C.3 1 noname -0.0589 20 H1 1.3549 0.9081 -3.4485 H 1 noname 0.0390 21 H2 2.3872 -1.2469 -3.7688 H 1 noname 0.0607 22 H3 -0.0698 -2.4278 -4.3920 H 1 noname 0.0299 23 H4 0.7472 -1.2629 -5.4354 H 1 noname 0.0299 24 H5 4.1952 0.3143 -0.6178 H 1 noname 0.0242 25 H6 3.3387 -1.1106 -1.2538 H 1 noname 0.0242 26 H7 4.0448 0.0774 -2.3755 H 1 noname 0.0242 27 H8 -0.1554 0.2909 1.0766 H 1 noname 0.0606 28 H9 -1.7965 -0.8213 -4.8580 H 1 noname 0.0344 29 H10 2.5623 -0.5744 1.2312 H 1 noname 0.0263 30 H11 1.6398 0.5854 2.2172 H 1 noname 0.0263 31 H12 3.1931 1.0691 1.4949 H 1 noname 0.0263 32 H13 -1.5265 -0.0550 -0.6698 H 1 noname 0.0623 33 H14 -2.1586 0.0080 -2.6772 H 1 noname 0.0581 34 H15 1.0903 3.2417 -2.6922 H 1 noname 0.0370 35 H16 2.2128 4.2559 -1.8166 H 1 noname 0.0370 36 H17 -0.2351 2.8626 -0.8693 H 1 noname 0.0571 37 H18 0.5918 4.2411 -0.1617 H 1 noname 0.0571 38 H19 -1.4286 1.5593 -5.1052 H 1 noname 0.0236 39 H20 -0.4034 0.6053 -6.2039 H 1 noname 0.0236 40 H21 0.2997 1.3377 -4.7419 H 1 noname 0.0236 41 H22 1.4319 -3.0871 -2.8516 H 1 noname 0.2104 @BOND 1 1 6 1 2 1 18 1 3 7 2 1 4 2 41 1 5 3 9 2 6 4 5 1 7 4 6 1 8 4 9 1 9 4 11 1 10 5 7 1 11 5 8 1 12 5 20 1 13 6 12 1 14 6 14 1 15 7 10 1 16 7 21 1 17 8 15 1 18 8 16 2 19 9 17 1 20 10 13 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 15 2 27 12 27 1 28 13 16 1 29 13 19 1 30 13 28 1 31 14 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 18 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 19 40 1 @SUBSTRUCTURE 1 noname 1