@MOLECULE DB03231 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 8.3356 8.8676 0.6298 S.3 1 noname -0.0976 2 C1 9.7541 9.4833 1.4053 C.2 1 noname -0.0137 3 C2 7.4853 7.8303 1.7224 C.2 1 noname -0.0168 4 C3 10.6026 10.3448 0.7197 C.2 1 noname -0.0179 5 C4 10.0454 9.1167 2.7140 C.2 1 noname -0.0325 6 C5 7.7739 6.4710 1.7570 C.2 1 noname -0.0224 7 C6 6.5135 8.3561 2.5658 C.2 1 noname -0.0330 8 C7 11.7424 10.8396 1.3428 C.2 1 noname -0.0417 9 C8 10.2966 10.7300 -0.6550 C.3 1 noname 0.0693 10 C9 11.1852 9.6114 3.3371 C.2 1 noname -0.0530 11 C10 7.0907 5.6376 2.6349 C.2 1 noname -0.0449 12 C11 8.7946 5.9187 0.8712 C.3 1 noname 0.0292 13 C12 5.8302 7.5227 3.4437 C.2 1 noname -0.0532 14 C13 12.0337 10.4729 2.6515 C.2 1 noname -0.0547 15 O1 10.8983 9.8066 -1.5504 O.3 1 noname -0.3915 16 C14 6.1188 6.1634 3.4782 C.2 1 noname -0.0553 17 N1 8.9053 4.5302 1.0899 N.3 1 noname -0.0747 18 C15 9.7863 3.8088 0.3834 C.2 1 noname 0.0135 19 O2 10.5099 4.3668 -0.4695 O.2 1 noname -0.2959 20 C16 9.8954 2.4399 0.5990 C.2 1 noname -0.0053 21 C17 8.7870 1.7112 1.0143 C.2 1 noname 0.0083 22 C18 11.1130 1.7998 0.3994 C.2 1 noname -0.0313 23 C19 8.8961 0.3424 1.2299 C.2 1 noname 0.0110 24 C20 11.2221 0.4310 0.6150 C.2 1 noname -0.0401 25 N2 7.8276 -0.3601 1.6302 N.3 1 noname 0.0599 26 C21 10.1137 -0.2977 1.0302 C.2 1 noname -0.0174 27 N3 7.8596 -1.6416 1.8501 N.2 1 noname -0.2136 28 N4 6.6575 0.1760 1.8361 N.2 1 noname -0.2064 29 C22 6.6187 -1.9959 2.2241 C.2 1 noname 0.1657 30 C23 5.8827 -0.8115 2.2933 C.2 1 noname 0.0825 31 N5 6.0983 -3.2129 2.5727 N.2 1 noname -0.1976 32 C24 4.5693 -0.8644 2.8097 C.2 1 noname 0.1203 33 C25 4.8131 -3.2732 3.0533 C.2 1 noname 0.0993 34 O3 3.8124 0.2466 2.9337 O.3 1 noname -0.2369 35 N6 4.1001 -2.0984 3.1790 N.2 1 noname -0.2063 36 N7 4.2635 -4.4472 3.3928 N.3 1 noname -0.0771 37 H1 9.3801 8.4411 3.2517 H 1 noname 0.0634 38 H2 6.2871 9.4220 2.5386 H 1 noname 0.0634 39 H3 12.4077 11.5151 0.8051 H 1 noname 0.0626 40 H4 9.2196 10.6270 -0.7875 H 1 noname 0.0615 41 H5 10.7788 11.6905 -0.8366 H 1 noname 0.0615 42 H6 11.4136 9.3239 4.3634 H 1 noname 0.0623 43 H7 7.3170 4.5717 2.6621 H 1 noname 0.0626 44 H8 8.4369 6.0374 -0.1515 H 1 noname 0.0483 45 H9 9.7508 6.3499 1.1677 H 1 noname 0.0483 46 H10 5.0682 7.9350 4.1050 H 1 noname 0.0623 47 H11 12.9275 10.8608 3.1401 H 1 noname 0.0622 48 H12 11.3455 9.1203 -1.0496 H 1 noname 0.2105 49 H13 5.5831 5.5098 4.1667 H 1 noname 0.0622 50 H14 8.3401 4.0406 1.7689 H 1 noname 0.1317 51 H15 7.8322 2.2132 1.1708 H 1 noname 0.0651 52 H16 11.9822 2.3713 0.0738 H 1 noname 0.0630 53 H17 12.1769 -0.0710 0.4584 H 1 noname 0.0623 54 H18 10.1993 -1.3711 1.1993 H 1 noname 0.0643 55 H19 3.6798 0.4412 3.8644 H 1 noname 0.2199 56 H20 3.2642 -4.5188 3.5208 H 1 noname 0.1273 57 H21 4.8486 -5.2605 3.5208 H 1 noname 0.1273 @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 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 7 13 2 13 8 14 2 14 9 15 1 15 10 14 1 16 11 16 2 17 12 17 1 18 13 16 1 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 25 28 1 31 27 29 2 32 28 30 2 33 29 31 1 34 29 30 1 35 30 32 1 36 31 33 2 37 32 34 1 38 32 35 2 39 33 36 1 40 33 35 1 41 5 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 15 48 1 53 16 49 1 54 17 50 1 55 21 51 1 56 22 52 1 57 24 53 1 58 26 54 1 59 34 55 1 60 36 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1