@MOLECULE DB03203 58 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.8785 -4.6596 -0.1830 O.3 1 noname -0.3872 2 C1 5.7890 -3.8809 -0.6554 C.3 1 noname 0.0895 3 C2 5.3549 -2.9925 0.3777 C.2 1 noname -0.0681 4 C3 4.6356 -4.8048 -1.0515 C.3 1 noname 0.0575 5 C4 4.3393 -2.1624 0.1575 C.2 1 noname -0.0763 6 N1 5.0795 -5.7131 -2.1076 N.3 1 noname -0.3233 7 C5 4.1916 -5.6173 0.1666 C.3 1 noname 0.0612 8 C6 3.9051 -1.2740 1.1905 C.3 1 noname -0.0349 9 O2 3.1211 -6.4748 -0.2011 O.3 1 noname -0.3945 10 C7 2.7313 -0.4350 0.6816 C.3 1 noname -0.0498 11 C8 2.2668 0.5156 1.7869 C.3 1 noname -0.0530 12 C9 1.0929 1.3546 1.2779 C.3 1 noname -0.0533 13 C10 0.6284 2.3051 2.3832 C.3 1 noname -0.0533 14 C11 -0.5454 3.1442 1.8743 C.3 1 noname -0.0533 15 C12 -1.0100 4.0947 2.9795 C.3 1 noname -0.0533 16 C13 -2.1838 4.9337 2.4706 C.3 1 noname -0.0533 17 C14 -2.6483 5.8843 3.5759 C.3 1 noname -0.0533 18 C15 -3.8222 6.7233 3.0669 C.3 1 noname -0.0533 19 C16 -4.2867 7.6738 4.1722 C.3 1 noname -0.0535 20 C17 -5.4605 8.5129 3.6633 C.3 1 noname -0.0561 21 C18 -5.9251 9.4634 4.7685 C.3 1 noname -0.0654 22 H1 6.8790 -4.6600 0.7770 H 1 noname 0.2109 23 H2 6.1600 -3.2744 -1.4816 H 1 noname 0.0662 24 H3 5.8132 -2.9465 1.3656 H 1 noname 0.0600 25 H4 3.8025 -4.2292 -1.4547 H 1 noname 0.0517 26 H5 3.8810 -2.2084 -0.8304 H 1 noname 0.0573 27 H6 4.4264 -6.0269 -2.8113 H 1 noname 0.1188 28 H7 6.0392 -6.0269 -2.1336 H 1 noname 0.1188 29 H8 5.0107 -6.2790 0.4480 H 1 noname 0.0580 30 H9 3.7727 -4.9268 0.8986 H 1 noname 0.0580 31 H10 3.5372 -1.9143 1.9922 H 1 noname 0.0309 32 H11 4.7443 -0.6022 1.3712 H 1 noname 0.0309 33 H12 2.6970 -6.8145 0.5903 H 1 noname 0.2100 34 H13 3.1160 0.1867 -0.1269 H 1 noname 0.0270 35 H14 1.9089 -1.1254 0.4942 H 1 noname 0.0270 36 H15 1.8820 -0.1061 2.5954 H 1 noname 0.0267 37 H16 3.0891 1.2060 1.9743 H 1 noname 0.0267 38 H17 1.4776 1.9762 0.4694 H 1 noname 0.0266 39 H18 0.2706 0.6642 1.0905 H 1 noname 0.0266 40 H19 0.2437 1.6835 3.1917 H 1 noname 0.0266 41 H20 1.4508 2.9956 2.5706 H 1 noname 0.0266 42 H21 -0.1607 3.7658 1.0658 H 1 noname 0.0266 43 H22 -1.3678 2.4537 1.6868 H 1 noname 0.0266 44 H23 -1.3947 3.4731 3.7880 H 1 noname 0.0266 45 H24 -0.1876 4.7851 3.1670 H 1 noname 0.0266 46 H25 -1.7991 5.5554 1.6621 H 1 noname 0.0266 47 H26 -3.0062 4.2433 2.2832 H 1 noname 0.0266 48 H27 -3.0330 5.2626 4.3844 H 1 noname 0.0266 49 H28 -1.8260 6.5747 3.7633 H 1 noname 0.0266 50 H29 -3.4374 7.3449 2.2584 H 1 noname 0.0266 51 H30 -4.6445 6.0329 2.8795 H 1 noname 0.0266 52 H31 -4.6714 7.0522 4.9807 H 1 noname 0.0266 53 H32 -3.4643 8.3643 4.3596 H 1 noname 0.0266 54 H33 -5.0758 9.1345 2.8548 H 1 noname 0.0264 55 H34 -6.2829 7.8224 3.4759 H 1 noname 0.0264 56 H35 -6.2827 8.8839 5.6196 H 1 noname 0.0230 57 H36 -5.0912 10.0918 5.0815 H 1 noname 0.0230 58 H37 -6.7321 10.0918 4.3919 H 1 noname 0.0230 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 8 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 1 22 1 22 2 23 1 23 3 24 1 24 4 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 15 45 1 45 16 46 1 46 16 47 1 47 17 48 1 48 17 49 1 49 18 50 1 50 18 51 1 51 19 52 1 52 19 53 1 53 20 54 1 54 20 55 1 55 21 56 1 56 21 57 1 57 21 58 1 @SUBSTRUCTURE 1 noname 1