@MOLECULE DB01409 48 52 1 SMALL USER_CHARGES @ATOM 1 S1 2.0848 9.1152 -1.5039 S.3 1 noname -0.2107 2 C1 2.5105 7.4153 -1.6910 C.2 1 noname 0.0340 3 C2 3.2371 9.8222 -2.6336 C.2 1 noname 0.0134 4 C3 3.5155 7.4314 -2.6748 C.2 1 noname -0.0107 5 C4 2.0255 6.2931 -0.8714 C.3 1 noname 0.2196 6 C5 3.8904 8.7001 -3.1616 C.2 1 noname -0.0233 7 O1 2.4396 6.6549 0.4378 O.3 1 noname -0.3700 8 C6 0.5927 6.2338 -0.5619 C.2 1 noname 0.0340 9 C7 2.5650 4.8856 -1.2295 C.2 1 noname 0.1634 10 S2 -0.0907 6.6322 1.0114 S.3 1 noname -0.2107 11 C8 -0.4658 5.5944 -1.2456 C.2 1 noname -0.0107 12 O2 3.1658 4.6017 -2.2883 O.2 1 noname -0.2380 13 O3 2.2821 3.9624 -0.1873 O.3 1 noname -0.1920 14 C9 -1.5566 5.6315 0.8889 C.2 1 noname 0.0134 15 C10 -1.5643 5.2385 -0.4517 C.2 1 noname -0.0233 16 C11 2.5742 2.6785 -0.7301 C.3 1 noname 0.0804 17 C12 1.2886 1.7815 -0.5514 C.3 1 noname 0.0284 18 C13 3.8769 2.1325 -0.0250 C.3 1 noname 0.0284 19 C14 1.2975 0.9689 0.7960 C.3 1 noname 0.0333 20 C15 3.5617 1.2747 1.2550 C.3 1 noname 0.0333 21 N1 2.5844 0.2327 0.8555 N.4 1 noname 0.0164 22 C16 1.3338 1.8693 2.0605 C.3 1 noname 0.1416 23 C17 2.8158 2.0694 2.3607 C.3 1 noname 0.1416 24 C18 2.5120 -0.7920 1.8959 C.3 1 noname -0.0208 25 C19 2.9259 -0.3465 -0.4427 C.3 1 noname -0.0208 26 O4 1.9631 1.2917 3.2150 O.3 1 noname -0.3547 27 H1 3.5106 10.8245 -2.9633 H 1 noname 0.0739 28 H2 3.9772 6.5137 -3.0391 H 1 noname 0.0635 29 H3 4.6623 8.8102 -3.9234 H 1 noname 0.0631 30 H4 2.6024 5.8612 0.9527 H 1 noname 0.2125 31 H5 -0.4369 5.3890 -2.3157 H 1 noname 0.0635 32 H6 -2.3533 5.2994 1.5545 H 1 noname 0.0739 33 H7 -2.3997 4.6730 -0.8646 H 1 noname 0.0631 34 H8 2.7791 2.7971 -1.7940 H 1 noname 0.0615 35 H9 0.4462 2.4698 -0.4823 H 1 noname 0.0364 36 H10 1.3229 1.0405 -1.3501 H 1 noname 0.0364 37 H11 4.3434 1.4508 -0.7361 H 1 noname 0.0364 38 H12 4.4210 3.0089 0.3271 H 1 noname 0.0364 39 H13 0.4227 0.3188 0.8115 H 1 noname 0.1007 40 H14 4.4985 0.8687 1.6367 H 1 noname 0.1007 41 H15 0.4086 2.4393 1.9758 H 1 noname 0.0706 42 H16 3.5247 2.8600 2.6068 H 1 noname 0.0706 43 H17 2.5440 -1.7797 1.4359 H 1 noname 0.0902 44 H18 3.3568 -0.6801 2.5755 H 1 noname 0.0902 45 H19 1.5811 -0.6801 2.4518 H 1 noname 0.0902 46 H20 2.9072 -1.4341 -0.3716 H 1 noname 0.0902 47 H21 2.2019 -0.0187 -1.1886 H 1 noname 0.0902 48 H22 3.9233 -0.0187 -0.7358 H 1 noname 0.0902 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 5 9 1 10 8 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 16 13 1 17 14 15 2 18 16 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 20 21 1 26 21 24 1 27 21 25 1 28 22 26 1 29 22 23 1 30 23 26 1 31 3 27 1 32 4 28 1 33 6 29 1 34 7 30 1 35 11 31 1 36 14 32 1 37 15 33 1 38 16 34 1 39 17 35 1 40 17 36 1 41 18 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 22 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 48 1 @SUBSTRUCTURE 1 noname 1