@MOLECULE DB02643 60 59 1 SMALL USER_CHARGES @ATOM 1 S1 8.5383 -5.3710 -0.5114 S 1 noname 0.0266 2 O1 8.1721 -6.7150 -1.2779 O.2 1 noname -0.1608 3 O2 9.8302 -5.6071 0.3849 O.2 1 noname -0.1608 4 O3 8.8485 -4.1479 -1.6356 O.3 1 noname -0.1456 5 C1 7.1598 -4.8848 0.5391 C.3 1 noname 0.0883 6 C2 6.2137 -3.9766 -0.2488 C.3 1 noname 0.0141 7 C3 5.0421 -3.5633 0.6441 C.3 1 noname -0.0091 8 N1 4.1380 -2.6954 -0.1088 N.4 1 noname 0.0084 9 C4 3.0184 -2.3005 0.7444 C.3 1 noname -0.0105 10 C5 4.8605 -1.5027 -0.5478 C.3 1 noname -0.0213 11 C6 3.6310 -3.4152 -1.2760 C.3 1 noname -0.0213 12 C7 2.0723 -1.3923 -0.0436 C.3 1 noname -0.0045 13 C8 0.9006 -0.9790 0.8494 C.3 1 noname -0.0472 14 C9 -0.0455 -0.0708 0.0614 C.3 1 noname -0.0530 15 C10 -1.2172 0.3425 0.9543 C.3 1 noname -0.0533 16 C11 -2.1633 1.2507 0.1664 C.3 1 noname -0.0533 17 C12 -3.3350 1.6640 1.0593 C.3 1 noname -0.0533 18 C13 -4.2811 2.5722 0.2714 C.3 1 noname -0.0533 19 C14 -5.4528 2.9855 1.1643 C.3 1 noname -0.0533 20 C15 -6.3989 3.8937 0.3763 C.3 1 noname -0.0535 21 C16 -7.5705 4.3070 1.2693 C.3 1 noname -0.0561 22 C17 -8.5167 5.2152 0.4813 C.3 1 noname -0.0654 23 H1 9.0553 -3.3327 -1.1727 H 1 noname 0.2384 24 H2 6.5520 -5.7599 0.7689 H 1 noname 0.0490 25 H3 7.5242 -4.2475 1.3448 H 1 noname 0.0490 26 H4 6.7695 -3.0677 -0.4794 H 1 noname 0.0346 27 H5 5.7972 -4.5801 -1.0553 H 1 noname 0.0346 28 H6 4.4715 -4.4629 0.8752 H 1 noname 0.0940 29 H7 5.4438 -2.9504 1.4510 H 1 noname 0.0940 30 H8 2.4776 -3.2186 0.9740 H 1 noname 0.0940 31 H9 3.4498 -1.7062 1.5498 H 1 noname 0.0940 32 H10 5.2000 -0.9423 0.3233 H 1 noname 0.0902 33 H11 5.7214 -1.7993 -1.1470 H 1 noname 0.0902 34 H12 4.1989 -0.8771 -1.1470 H 1 noname 0.0902 35 H13 3.7066 -4.4886 -1.1020 H 1 noname 0.0902 36 H14 2.5879 -3.1468 -1.4435 H 1 noname 0.0902 37 H15 4.2205 -3.1468 -2.1527 H 1 noname 0.0902 38 H16 2.6280 -0.4834 -0.2742 H 1 noname 0.0332 39 H17 1.6557 -1.9958 -0.8500 H 1 noname 0.0332 40 H18 0.3449 -1.8879 1.0800 H 1 noname 0.0269 41 H19 1.3172 -0.3755 1.6558 H 1 noname 0.0269 42 H20 0.5102 0.8381 -0.1692 H 1 noname 0.0266 43 H21 -0.4621 -0.6743 -0.7450 H 1 noname 0.0266 44 H22 -1.7729 -0.5664 1.1849 H 1 noname 0.0266 45 H23 -0.8006 0.9460 1.7608 H 1 noname 0.0266 46 H24 -1.6076 2.1596 -0.0642 H 1 noname 0.0266 47 H25 -2.5799 0.6472 -0.6401 H 1 noname 0.0266 48 H26 -3.8907 0.7551 1.2899 H 1 noname 0.0266 49 H27 -2.9184 2.2675 1.8658 H 1 noname 0.0266 50 H28 -3.7254 3.4811 0.0408 H 1 noname 0.0266 51 H29 -4.6976 1.9687 -0.5351 H 1 noname 0.0266 52 H30 -6.0085 2.0766 1.3949 H 1 noname 0.0266 53 H31 -5.0362 3.5890 1.9707 H 1 noname 0.0266 54 H32 -5.8432 4.8026 0.1457 H 1 noname 0.0266 55 H33 -6.8154 3.2902 -0.4301 H 1 noname 0.0266 56 H34 -8.1263 3.3981 1.4999 H 1 noname 0.0264 57 H35 -7.1540 4.9105 2.0757 H 1 noname 0.0264 58 H36 -9.1231 5.7974 1.1751 H 1 noname 0.0230 59 H37 -7.9341 5.8897 -0.1463 H 1 noname 0.0230 60 H38 -9.1668 4.6056 -0.1463 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 9 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 21 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 10 34 1 34 11 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 22 58 1 58 22 59 1 59 22 60 1 @SUBSTRUCTURE 1 noname 1