@MOLECULE DB02140 56 57 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3983 -3.7307 0.7730 O.2 1 noname -0.2712 2 C1 -3.1463 -2.9283 0.1737 C.2 1 noname 0.0924 3 N1 -2.9158 -1.5123 -0.0791 N.3 1 noname -0.0488 4 C2 -4.4939 -3.2092 -0.4521 C.2 1 noname 0.1817 5 C3 -1.6549 -1.1197 0.5313 C.3 1 noname 0.0924 6 O2 -5.2042 -2.3619 -1.0350 O.2 1 noname -0.2640 7 C4 -4.8545 -4.6610 -0.2696 C.3 1 noname 0.0893 8 C5 -2.0108 -0.1086 1.6465 C.2 1 noname 0.0491 9 C6 -0.7257 -0.5774 -0.5874 C.3 1 noname -0.0034 10 C7 -6.1996 -4.7727 -0.9434 C.2 1 noname 0.0412 11 O3 -1.7076 -0.3552 2.8338 O.2 1 noname -0.2896 12 N2 -2.6442 1.0318 1.3398 N.3 1 noname -0.0688 13 C8 0.5867 -0.1282 -0.1058 C.2 1 noname -0.0541 14 O4 -6.8568 -3.8763 -1.5154 O.2 1 noname -0.2943 15 N3 -6.5452 -6.1614 -0.7693 N.3 1 noname -0.0778 16 C9 -2.9686 1.9534 2.3564 C.3 1 noname -0.0060 17 C10 -2.9862 1.3100 0.0005 C.3 1 noname -0.0060 18 C11 1.6552 -1.0832 0.0043 C.2 1 noname -0.0567 19 C12 0.7295 1.2325 0.3261 C.2 1 noname -0.0567 20 C13 -7.8229 -6.2037 -1.4258 C.3 1 noname 0.0082 21 C14 2.8911 -0.6650 0.5774 C.2 1 noname -0.0604 22 C15 1.9515 1.6538 0.9255 C.2 1 noname -0.0604 23 C16 -8.4379 -7.6184 -1.3856 C.3 1 noname 0.0026 24 C17 3.0097 0.6910 1.0324 C.2 1 noname -0.0616 25 C18 -9.7728 -7.7963 -2.0373 C.2 1 noname 0.0041 26 N4 -10.3462 -9.0520 -2.0160 N.2 1 noname -0.2493 27 C19 -10.4752 -6.7253 -2.6776 C.2 1 noname -0.0218 28 C20 -11.5804 -9.3689 -2.5796 C.2 1 noname -0.0017 29 C21 -11.7315 -6.9868 -3.2669 C.2 1 noname -0.0402 30 C22 -12.2746 -8.3136 -3.2116 C.2 1 noname -0.0265 31 H1 -3.5318 -0.9005 -0.5951 H 1 noname 0.1323 32 H2 -1.1494 -1.9733 0.9828 H 1 noname 0.0570 33 H3 -4.1415 -5.2599 -0.8363 H 1 noname 0.0447 34 H4 -4.9937 -4.8431 0.7960 H 1 noname 0.0447 35 H5 -0.5063 -1.4147 -1.2499 H 1 noname 0.0337 36 H6 -1.1984 0.3214 -0.9832 H 1 noname 0.0337 37 H7 -6.0325 -6.9021 -0.3125 H 1 noname 0.1309 38 H8 -3.2564 1.4132 3.2583 H 1 noname 0.0399 39 H9 -2.1022 2.5798 2.5689 H 1 noname 0.0399 40 H10 -3.7979 2.5798 2.0278 H 1 noname 0.0399 41 H11 -3.1246 0.3742 -0.5411 H 1 noname 0.0399 42 H12 -3.9116 1.8854 -0.0261 H 1 noname 0.0399 43 H13 -2.1870 1.8854 -0.4666 H 1 noname 0.0399 44 H14 1.5301 -2.1092 -0.3416 H 1 noname 0.0625 45 H15 -0.0872 1.9432 0.1995 H 1 noname 0.0625 46 H16 -8.4646 -5.5489 -0.8362 H 1 noname 0.0436 47 H17 -7.6123 -5.9657 -2.4684 H 1 noname 0.0436 48 H18 3.7233 -1.3634 0.6653 H 1 noname 0.0622 49 H19 2.0725 2.6745 1.2885 H 1 noname 0.0622 50 H20 -7.7649 -8.2509 -1.9645 H 1 noname 0.0345 51 H21 -8.6172 -7.8341 -0.3323 H 1 noname 0.0345 52 H22 3.9514 1.0055 1.4822 H 1 noname 0.0622 53 H23 -10.0570 -5.7195 -2.7161 H 1 noname 0.0641 54 H24 -11.9792 -10.3821 -2.5291 H 1 noname 0.0839 55 H25 -12.2734 -6.1776 -3.7565 H 1 noname 0.0623 56 H26 -13.2435 -8.5263 -3.6633 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 12 16 1 16 12 17 1 17 13 18 2 18 13 19 1 19 15 20 1 20 18 21 1 21 19 22 2 22 20 23 1 23 21 24 2 24 22 24 1 25 23 25 1 26 25 26 2 27 25 27 1 28 26 28 1 29 27 29 2 30 28 30 2 31 29 30 1 32 3 31 1 33 5 32 1 34 7 33 1 35 7 34 1 36 9 35 1 37 9 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 27 53 1 55 28 54 1 56 29 55 1 57 30 56 1 @SUBSTRUCTURE 1 noname 1