@MOLECULE DB02812 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 3.4997 3.3861 -7.0834 S.3 1 noname -0.1324 2 C1 4.1654 4.7909 -6.2648 C.2 1 noname 0.1133 3 C2 2.5005 4.3302 -8.1723 C.2 1 noname 0.0584 4 N1 3.6344 5.9022 -6.8317 N.2 1 noname -0.1771 5 C3 5.1647 4.7160 -5.2018 C.2 1 noname 0.1654 6 C4 2.7608 5.6972 -7.8416 C.2 1 noname 0.0381 7 C5 1.5982 3.9276 -9.1793 C.2 1 noname -0.0102 8 O1 5.5947 3.6270 -4.7639 O.2 1 noname -0.2706 9 C6 5.6499 6.0676 -4.6600 C.3 1 noname 0.1181 10 C7 2.1096 6.7441 -8.5554 C.2 1 noname -0.0093 11 C8 0.9450 4.9867 -9.8813 C.2 1 noname -0.0467 12 N2 6.5609 5.8406 -3.6776 N.2 1 noname -0.2169 13 C9 6.3901 6.9701 -5.6651 C.3 1 noname -0.0217 14 C10 1.1954 6.3629 -9.5814 C.2 1 noname -0.0445 15 C11 6.1291 6.1224 -2.5199 C.2 1 noname 0.0301 16 C12 6.8050 8.2703 -4.9737 C.3 1 noname -0.0377 17 O2 4.8491 6.4077 -2.3693 O.3 1 noname -0.2602 18 C13 6.9697 6.1416 -1.3859 C.3 1 noname 0.0836 19 C14 7.5403 9.1667 -5.9720 C.3 1 noname 0.0024 20 N3 6.2410 6.6082 -0.2547 N.3 1 noname -0.0614 21 C15 7.7141 4.9566 -0.7750 C.3 1 noname -0.0018 22 N4 7.9226 10.3650 -5.3348 N.3 1 noname -0.1252 23 C16 4.9641 6.5983 0.1514 C.2 1 noname 0.0442 24 C17 7.5102 7.1008 0.2609 C.3 1 noname 0.0328 25 C18 8.4016 5.8461 0.2667 C.3 1 noname 0.0693 26 C19 8.5521 11.1325 -6.1896 C.2 1 noname -0.1456 27 O3 4.6519 7.1178 1.2447 O.2 1 noname -0.2955 28 C20 3.9374 5.9807 -0.6829 C.3 1 noname 0.0097 29 O4 9.7029 6.1879 -0.1875 O.3 1 noname -0.3916 30 N5 8.9885 12.2726 -5.8216 N.2 1 noname -0.2746 31 N6 8.7334 10.7287 -7.4226 N.3 1 noname -0.1344 32 H1 1.4188 2.8751 -9.3988 H 1 noname 0.0638 33 H2 4.7801 6.5718 -4.2390 H 1 noname 0.0639 34 H3 2.3025 7.7922 -8.3262 H 1 noname 0.0645 35 H4 0.2343 4.7374 -10.6693 H 1 noname 0.0623 36 H5 7.3105 6.4532 -5.9369 H 1 noname 0.0293 37 H6 5.6698 7.2424 -6.4366 H 1 noname 0.0293 38 H7 0.6784 7.1380 -10.1471 H 1 noname 0.0623 39 H8 5.8859 8.7895 -4.7022 H 1 noname 0.0280 40 H9 7.5265 8.0003 -4.2026 H 1 noname 0.0280 41 H10 4.6397 6.4544 -1.4336 H 1 noname 0.2196 42 H11 7.6818 6.7785 -1.9107 H 1 noname 0.0562 43 H12 8.4737 8.6754 -6.2465 H 1 noname 0.0432 44 H13 6.8330 9.4646 -6.7461 H 1 noname 0.0432 45 H14 7.0111 4.2797 -0.2896 H 1 noname 0.0314 46 H15 8.4464 4.5667 -1.4819 H 1 noname 0.0314 47 H16 7.7639 10.6417 -4.3765 H 1 noname 0.1306 48 H17 7.9023 7.8089 -0.4692 H 1 noname 0.0462 49 H18 7.3396 7.4173 1.2899 H 1 noname 0.0462 50 H19 8.5815 5.3883 1.2394 H 1 noname 0.0614 51 H20 3.1787 5.5243 -0.0473 H 1 noname 0.0324 52 H21 3.4748 6.7410 -1.3122 H 1 noname 0.0324 53 H22 4.3923 5.2158 -1.3122 H 1 noname 0.0324 54 H23 10.2762 6.3385 0.5677 H 1 noname 0.2104 55 H24 9.0054 12.3169 -4.8127 H 1 noname 0.1898 56 H25 7.9378 10.5730 -8.0250 H 1 noname 0.1267 57 H26 9.6686 10.5730 -7.7707 H 1 noname 0.1267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 2 17 13 16 1 18 15 17 1 19 18 15 1 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 25 1 31 25 29 1 32 26 30 2 33 26 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 30 55 1 58 31 56 1 59 31 57 1 @SUBSTRUCTURE 1 noname 1