@MOLECULE DB02723 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 3.6115 2.1742 -2.4574 S 1 noname -0.0561 2 O1 3.8947 3.3250 -3.5416 O.2 1 noname -0.1908 3 O2 4.4893 0.8929 -2.8609 O.2 1 noname -0.1908 4 N1 1.9101 1.7085 -2.5185 N.3 1 noname 0.0181 5 C1 4.0831 2.7356 -0.7553 C.3 1 noname 0.0966 6 C2 1.0511 2.7671 -1.9007 C.3 1 noname 0.0903 7 C3 1.5576 1.3754 -3.9227 C.3 1 noname 0.0329 8 C4 5.3574 3.4499 -0.7761 C.2 1 noname -0.0468 9 C5 -0.4703 2.4915 -2.0734 C.2 1 noname 0.0544 10 C6 0.1355 0.7620 -3.9170 C.3 1 noname 0.0322 11 C7 5.3643 4.8410 -0.4220 C.2 1 noname -0.0519 12 C8 6.5614 2.7552 -1.1619 C.2 1 noname -0.0519 13 O3 -1.3662 3.2667 -1.6747 O.2 1 noname -0.2888 14 N2 -0.7432 1.1885 -2.7734 N.3 1 noname -0.0536 15 C9 -0.6115 1.0826 -5.2063 C.3 1 noname -0.0337 16 C10 6.6000 5.5627 -0.4785 C.2 1 noname -0.0592 17 C11 7.7865 3.4798 -1.2231 C.2 1 noname -0.0592 18 C12 -2.1118 1.1983 -3.3372 C.3 1 noname 0.0910 19 C13 -2.0330 0.7448 -4.7956 C.3 1 noname -0.0270 20 C14 7.7854 4.8719 -0.8840 C.2 1 noname -0.0613 21 C15 -3.0495 0.1957 -2.6595 C.2 1 noname 0.0462 22 O4 -3.4819 -0.8750 -3.1384 O.2 1 noname -0.2907 23 N3 -3.3331 0.7449 -1.3456 N.3 1 noname -0.0744 24 C16 -4.1754 -0.1854 -0.6054 C.3 1 noname 0.0056 25 C17 -4.1353 0.2545 0.8808 C.3 1 noname -0.0259 26 C18 -5.2770 -0.4114 1.7326 C.3 1 noname -0.0358 27 C19 -2.6709 0.1356 1.4441 C.3 1 noname -0.0358 28 C20 -4.8748 -0.8264 3.1717 C.3 1 noname 0.0058 29 C21 -2.4322 -1.1174 2.3155 C.3 1 noname 0.0058 30 N4 -3.4831 -1.3539 3.3481 N.3 1 noname -0.0998 31 C22 -3.5334 -2.6309 3.6356 C.2 1 noname -0.0956 32 N5 -2.6250 -3.1578 4.3587 N.2 1 noname -0.2072 33 N6 -4.5169 -3.3667 3.1801 N.3 1 noname -0.1180 34 O5 -2.6735 -4.3911 4.6363 O.3 1 noname -0.2011 35 H1 3.3956 3.5052 -0.4041 H 1 noname 0.0528 36 H2 4.3119 1.8788 -0.1215 H 1 noname 0.0528 37 H3 1.2597 2.7192 -0.8319 H 1 noname 0.0541 38 H4 1.2707 3.6774 -2.4585 H 1 noname 0.0541 39 H5 1.5113 2.3212 -4.4624 H 1 noname 0.0461 40 H6 2.2545 0.6000 -4.2407 H 1 noname 0.0461 41 H7 0.2958 -0.3095 -3.7976 H 1 noname 0.0486 42 H8 4.4458 5.3413 -0.1151 H 1 noname 0.0625 43 H9 6.5455 1.6928 -1.4050 H 1 noname 0.0625 44 H10 -0.5485 2.1553 -5.3891 H 1 noname 0.0284 45 H11 -0.2963 0.3790 -5.9768 H 1 noname 0.0284 46 H12 6.6377 6.6202 -0.2172 H 1 noname 0.0622 47 H13 8.7068 2.9788 -1.5234 H 1 noname 0.0622 48 H14 -2.4662 2.2180 -3.1864 H 1 noname 0.0569 49 H15 -2.7071 1.3702 -5.3809 H 1 noname 0.0288 50 H16 -2.1382 -0.3398 -4.8185 H 1 noname 0.0288 51 H17 8.7223 5.4266 -0.9366 H 1 noname 0.0622 52 H18 -2.9977 1.6331 -1.0012 H 1 noname 0.1310 53 H19 -5.1898 -0.0423 -0.9777 H 1 noname 0.0435 54 H20 -3.6977 -1.1618 -0.6867 H 1 noname 0.0435 55 H21 -4.3799 1.3149 0.9424 H 1 noname 0.0317 56 H22 -6.0396 0.3572 1.8587 H 1 noname 0.0283 57 H23 -5.5216 -1.3436 1.2235 H 1 noname 0.0283 58 H24 -2.0215 0.0141 0.5771 H 1 noname 0.0283 59 H25 -2.5335 0.9849 2.1133 H 1 noname 0.0283 60 H26 -4.8992 0.0875 3.7653 H 1 noname 0.0435 61 H27 -5.5211 -1.6640 3.4340 H 1 noname 0.0435 62 H28 -2.4946 -1.9750 1.6456 H 1 noname 0.0435 63 H29 -1.5178 -0.9313 2.8788 H 1 noname 0.0435 64 H30 -5.4200 -2.9498 3.0045 H 1 noname 0.1268 65 H31 -4.3722 -4.3507 3.0045 H 1 noname 0.1268 66 H32 -2.6780 -4.5046 5.5895 H 1 noname 0.2482 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 1 15 10 14 1 16 11 16 1 17 12 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 18 19 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 28 61 1 65 29 62 1 66 29 63 1 67 33 64 1 68 33 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1