@MOLECULE DB03880 63 64 1 SMALL USER_CHARGES @ATOM 1 S1 5.8769 -3.4991 -4.7580 S.3 1 noname -0.2126 2 C1 7.1192 -3.8715 -3.5531 C.2 1 noname 0.0380 3 C2 6.5917 -4.0496 -6.2779 C.2 1 noname 0.0095 4 S2 7.1210 -3.6124 -1.8426 S.3 1 noname -0.0895 5 C3 8.0992 -4.4350 -4.3774 C.2 1 noname -0.0109 6 C4 7.8136 -4.5179 -5.7631 C.2 1 noname -0.0227 7 C5 6.9398 -1.8542 -1.5019 C.3 1 noname 0.0108 8 C6 6.9413 -1.6250 0.0108 C.3 1 noname 0.0552 9 C7 5.8303 -2.3548 0.6147 C.2 1 noname 0.0850 10 C8 6.7873 -0.1306 0.3004 C.3 1 noname 0.0449 11 O1 6.0539 -3.2341 1.4745 O.2 1 noname -0.2809 12 N1 4.5709 -2.0820 0.2472 N.3 1 noname 0.0133 13 C9 7.8983 0.5992 -0.3035 C.2 1 noname 0.0425 14 C10 6.7888 0.0986 1.8131 C.3 1 noname -0.0390 15 O2 3.5816 -2.7317 0.7850 O.3 1 noname -0.3194 16 O3 9.0125 0.0472 -0.4318 O.2 1 noname -0.2948 17 N2 7.7236 1.8607 -0.7204 N.3 1 noname -0.0706 18 C11 6.6348 1.5930 2.1027 C.3 1 noname -0.0463 19 C12 8.7965 2.5654 -1.3036 C.3 1 noname 0.0917 20 C13 6.6364 1.8222 3.6154 C.3 1 noname -0.0627 21 C14 5.3150 2.0935 1.5124 C.3 1 noname -0.0627 22 C15 8.3337 3.9721 -1.6882 C.2 1 noname 0.0453 23 C16 9.2509 1.8591 -2.4979 C.3 1 noname -0.0035 24 O4 7.9031 4.7504 -0.8099 O.2 1 noname -0.2909 25 N3 8.3899 4.3699 -2.9666 N.3 1 noname -0.0768 26 C17 10.3619 2.5889 -3.1018 C.2 1 noname -0.0541 27 C18 7.9634 5.6662 -3.3210 C.3 1 noname -0.0088 28 C19 10.9642 2.1058 -4.2576 C.2 1 noname -0.0567 29 C20 10.8173 3.7667 -2.5209 C.2 1 noname -0.0567 30 C21 12.0219 2.8006 -4.8326 C.2 1 noname -0.0604 31 C22 11.8750 4.4615 -3.0959 C.2 1 noname -0.0604 32 C23 12.4774 3.9784 -4.2517 C.2 1 noname -0.0616 33 H1 6.3282 -4.0924 -7.3347 H 1 noname 0.0739 34 H2 9.0405 -4.7924 -3.9598 H 1 noname 0.0643 35 H3 8.5466 -4.9492 -6.4449 H 1 noname 0.0631 36 H4 7.8268 -1.3238 -1.8481 H 1 noname 0.0392 37 H5 5.9498 -1.5234 -1.8159 H 1 noname 0.0392 38 H6 7.8567 -2.0120 0.4584 H 1 noname 0.0414 39 H7 5.8719 0.2564 -0.1472 H 1 noname 0.0405 40 H8 4.3642 -1.3763 -0.4451 H 1 noname 0.1641 41 H9 5.8983 -0.3916 2.2065 H 1 noname 0.0277 42 H10 7.7754 -0.1919 2.1743 H 1 noname 0.0277 43 H11 3.6510 -2.6862 1.7414 H 1 noname 0.2380 44 H12 6.8080 2.2692 -0.5982 H 1 noname 0.1318 45 H13 7.4643 2.1378 1.6518 H 1 noname 0.0297 46 H14 9.5985 2.5687 -0.5653 H 1 noname 0.0569 47 H15 6.6369 0.8606 4.1286 H 1 noname 0.0233 48 H16 7.5266 2.3847 3.8968 H 1 noname 0.0233 49 H17 5.7467 2.3847 3.8986 H 1 noname 0.0233 50 H18 4.6308 2.3530 2.3203 H 1 noname 0.0233 51 H19 5.5025 2.9742 0.8981 H 1 noname 0.0233 52 H20 4.8714 1.3099 0.8981 H 1 noname 0.0233 53 H21 9.6483 0.9005 -2.1644 H 1 noname 0.0337 54 H22 8.4289 1.8892 -3.2130 H 1 noname 0.0337 55 H23 8.7442 3.7104 -3.6446 H 1 noname 0.1306 56 H24 7.7728 6.2456 -2.4176 H 1 noname 0.0396 57 H25 8.7393 6.1557 -3.9096 H 1 noname 0.0396 58 H26 7.0485 5.5994 -3.9096 H 1 noname 0.0396 59 H27 10.6071 1.1822 -4.7131 H 1 noname 0.0625 60 H28 10.3450 4.1455 -1.6145 H 1 noname 0.0625 61 H29 12.4943 2.4218 -5.7389 H 1 noname 0.0622 62 H30 12.2321 5.3851 -2.6403 H 1 noname 0.0622 63 H31 13.3068 4.5232 -4.7026 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 6 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 10 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 19 17 1 20 18 20 1 21 18 21 1 22 19 22 1 23 19 23 1 24 22 24 2 25 22 25 1 26 23 26 1 27 25 27 1 28 26 28 2 29 26 29 1 30 28 30 1 31 29 31 2 32 30 32 2 33 31 32 1 34 3 33 1 35 5 34 1 36 6 35 1 37 7 36 1 38 7 37 1 39 8 38 1 40 10 39 1 41 12 40 1 42 14 41 1 43 14 42 1 44 15 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1 54 23 53 1 55 23 54 1 56 25 55 1 57 27 56 1 58 27 57 1 59 27 58 1 60 28 59 1 61 29 60 1 62 30 61 1 63 31 62 1 64 32 63 1 @SUBSTRUCTURE 1 noname 1