@MOLECULE DB02033 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 6.7296 0.6282 -4.3238 S 1 noname -0.0985 2 O1 8.1817 1.0379 -4.8255 O.2 1 noname -0.1954 3 O2 6.8337 -0.6552 -3.3910 O.2 1 noname -0.1954 4 N1 6.0582 1.8994 -3.4545 N.3 1 noname 0.0782 5 C1 5.7279 0.2699 -5.6880 C.2 1 noname 0.0194 6 C2 6.6481 1.9804 -2.2540 C.2 1 noname -0.0220 7 C3 4.4316 -0.1937 -5.4957 C.2 1 noname 0.0128 8 C4 6.2192 0.4457 -6.9763 C.2 1 noname 0.0128 9 C5 6.1285 1.2744 -1.1753 C.2 1 noname -0.0391 10 C6 7.7797 2.7703 -2.0875 C.2 1 noname -0.0455 11 C7 3.6268 -0.4816 -6.5918 C.2 1 noname -0.0361 12 C8 5.4143 0.1578 -8.0724 C.2 1 noname -0.0361 13 C9 6.7405 1.3583 0.0700 C.2 1 noname -0.0491 14 C10 8.3916 2.8543 -0.8423 C.2 1 noname -0.0576 15 C11 4.1181 -0.3058 -7.8801 C.2 1 noname -0.0299 16 C12 7.8720 2.1483 0.2364 C.2 1 noname -0.0674 17 C13 6.1947 0.6168 1.2030 C.3 1 noname 0.0205 18 C14 7.2020 -0.3118 1.7076 C.2 1 noname 0.1082 19 C15 5.8024 1.5955 2.3117 C.3 1 noname -0.0301 20 C16 7.2994 -1.6311 1.2059 C.2 1 noname 0.1285 21 C17 8.1146 0.0747 2.7144 C.2 1 noname 0.0194 22 C18 5.2305 0.8184 3.4991 C.3 1 noname -0.0492 23 C19 4.2893 1.5379 2.5309 C.3 1 noname -0.0492 24 O3 6.5080 -2.0327 0.3256 O.2 1 noname -0.2517 25 O4 8.2761 -2.4675 1.6986 O.3 1 noname -0.1527 26 O5 8.0123 1.3173 3.2319 O.3 1 noname -0.2829 27 C20 9.1337 -0.7807 3.2077 C.2 1 noname 0.0335 28 C21 9.2167 -2.1006 2.6547 C.2 1 noname 0.0233 29 C22 10.0332 -0.1924 4.2328 C.3 1 noname -0.0230 30 C23 10.2598 -3.0949 3.0015 C.3 1 noname -0.0051 31 C24 11.3770 0.2564 3.6168 C.3 1 noname -0.0490 32 C25 11.5579 -2.9410 2.1723 C.3 1 noname -0.0472 33 C26 12.4629 -0.8322 3.6835 C.3 1 noname -0.0529 34 C27 12.5654 -1.8032 2.4797 C.3 1 noname -0.0529 35 H1 5.3367 2.5803 -3.6439 H 1 noname 0.1506 36 H2 4.0463 -0.3315 -4.4854 H 1 noname 0.0639 37 H3 7.2357 0.8092 -7.1271 H 1 noname 0.0639 38 H4 5.2412 0.6549 -1.3058 H 1 noname 0.0642 39 H5 8.1871 3.3239 -2.9335 H 1 noname 0.0639 40 H6 2.6103 -0.8451 -6.4410 H 1 noname 0.0623 41 H7 5.7996 0.2956 -9.0826 H 1 noname 0.0623 42 H8 9.2789 3.4738 -0.7118 H 1 noname 0.0623 43 H9 3.4869 -0.5316 -8.7396 H 1 noname 0.0622 44 H10 8.3519 2.2141 1.2129 H 1 noname 0.0625 45 H11 5.3426 0.0357 0.8505 H 1 noname 0.0408 46 H12 6.5409 2.3866 2.1817 H 1 noname 0.0312 47 H13 5.2589 -0.2676 3.4103 H 1 noname 0.0270 48 H14 5.3539 1.2888 4.4746 H 1 noname 0.0270 49 H15 3.8320 2.4522 2.9091 H 1 noname 0.0270 50 H16 3.7371 0.8958 1.8447 H 1 noname 0.0270 51 H17 8.0165 1.2660 4.1906 H 1 noname 0.2182 52 H18 9.5276 0.7063 4.5860 H 1 noname 0.0317 53 H19 10.2550 -1.0020 4.9281 H 1 noname 0.0317 54 H20 10.5220 -2.8813 4.0377 H 1 noname 0.0337 55 H21 9.8304 -4.0609 2.7361 H 1 noname 0.0337 56 H22 11.1832 0.4216 2.5570 H 1 noname 0.0270 57 H23 11.7359 1.0759 4.2394 H 1 noname 0.0270 58 H24 12.1148 -3.8562 2.3728 H 1 noname 0.0270 59 H25 11.2078 -2.7261 1.1627 H 1 noname 0.0270 60 H26 13.4071 -0.2877 3.6940 H 1 noname 0.0267 61 H27 12.1842 -1.4563 4.5325 H 1 noname 0.0267 62 H28 13.4989 -2.3350 2.6634 H 1 noname 0.0267 63 H29 12.4742 -1.1446 1.6160 H 1 noname 0.0267 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 17 13 1 18 14 16 1 19 17 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 27 1 29 22 23 1 30 25 28 1 31 27 29 1 32 27 28 2 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 4 35 1 40 7 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 14 42 1 47 15 43 1 48 16 44 1 49 17 45 1 50 19 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 26 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 @SUBSTRUCTURE 1 noname 1