@MOLECULE DB03878 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 6.9647 4.4734 -1.1109 O.2 1 noname -0.2757 2 C1 7.1363 4.1129 -2.2954 C.2 1 noname 0.0937 3 N1 6.2892 3.1594 -2.9133 N.3 1 noname -0.1396 4 C2 8.2126 4.6495 -3.1066 C.2 1 noname 0.0238 5 C3 5.3338 2.4793 -2.2702 C.2 1 noname -0.0317 6 C4 9.0284 5.5843 -2.4128 C.2 1 noname 0.0432 7 C5 8.4941 4.3329 -4.4739 C.2 1 noname 0.0062 8 C6 5.3459 2.1895 -0.8606 C.2 1 noname -0.0318 9 C7 4.2221 2.1086 -3.0700 C.2 1 noname -0.0566 10 N2 10.0562 6.1625 -3.1097 N.2 1 noname -0.2397 11 C8 9.5668 4.9475 -5.1727 C.2 1 noname -0.0110 12 C9 4.2130 1.5990 -0.2661 C.2 1 noname -0.0284 13 C10 3.0641 1.5024 -2.5075 C.2 1 noname -0.0595 14 C11 10.3432 5.8892 -4.4297 C.2 1 noname 0.0161 15 N3 4.3252 1.4338 1.0788 N.3 1 noname 0.0308 16 C12 3.0751 1.2662 -1.0945 C.2 1 noname -0.0526 17 C13 3.3369 0.8729 1.7716 C.2 1 noname 0.0896 18 C14 1.8981 0.6695 -0.4698 C.3 1 noname 0.0016 19 N4 3.2403 -0.4834 1.7878 N.2 1 noname -0.2179 20 N5 2.2663 1.6390 2.1355 N.2 1 noname -0.2311 21 C15 2.0646 -1.1143 2.1037 C.2 1 noname 0.0302 22 C16 1.0635 1.0858 2.4687 C.2 1 noname 0.0135 23 C17 2.0378 -2.5485 2.0631 C.2 1 noname 0.0043 24 C18 0.9144 -0.3204 2.4197 C.2 1 noname -0.0140 25 C19 2.7848 -3.2860 1.0828 C.2 1 noname 0.0221 26 C20 1.2855 -3.3124 3.0199 C.2 1 noname -0.0159 27 N6 2.7452 -4.6648 1.1183 N.2 1 noname -0.2467 28 C21 1.2501 -4.7299 3.0507 C.2 1 noname -0.0188 29 C22 2.0226 -5.3807 2.0486 C.2 1 noname 0.0040 30 H1 6.3736 2.9462 -3.8969 H 1 noname 0.1374 31 H2 8.8692 5.8520 -1.3682 H 1 noname 0.0847 32 H3 7.8750 3.6042 -4.9971 H 1 noname 0.0631 33 H4 6.2142 2.4176 -0.2425 H 1 noname 0.0656 34 H5 4.2586 2.2941 -4.1434 H 1 noname 0.0639 35 H6 9.7809 4.7110 -6.2149 H 1 noname 0.0639 36 H7 2.2103 1.2321 -3.1289 H 1 noname 0.0626 37 H8 11.1818 6.4162 -4.8848 H 1 noname 0.0839 38 H9 5.1553 1.7323 1.5707 H 1 noname 0.1373 39 H10 1.9974 0.7199 0.6145 H 1 noname 0.0280 40 H11 1.0067 1.2155 -0.7788 H 1 noname 0.0280 41 H12 1.8115 -0.3722 -0.7788 H 1 noname 0.0280 42 H13 0.2481 1.7459 2.7644 H 1 noname 0.0841 43 H14 -0.0550 -0.7773 2.6191 H 1 noname 0.0661 44 H15 3.3820 -2.7992 0.3118 H 1 noname 0.0846 45 H16 0.7030 -2.7812 3.7726 H 1 noname 0.0630 46 H17 0.6704 -5.2801 3.7918 H 1 noname 0.0638 47 H18 2.0623 -6.4684 1.9916 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 14 1 15 12 15 1 16 12 16 2 17 13 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 11 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1