@MOLECULE 111700 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.1984 -3.9418 3.8968 O.3 1 noname -0.3929 2 C1 2.9099 -3.3458 3.8677 C.3 1 noname 0.0566 3 C2 1.8172 -4.4605 3.9717 C.3 1 noname -0.0137 4 C3 2.8684 -2.1452 4.8683 C.3 1 noname -0.0137 5 C4 0.5283 -4.0867 4.7863 C.3 1 noname 0.0070 6 C5 1.8012 -2.2893 5.9904 C.3 1 noname 0.0070 7 N1 0.5614 -2.7963 5.4509 N.3 1 noname -0.0899 8 C6 -0.5022 -1.9374 5.4605 C.2 1 noname 0.0563 9 N2 -0.4671 -0.9292 4.5289 N.2 1 noname -0.2405 10 C7 -1.5426 -1.9916 6.4378 C.2 1 noname 0.0226 11 C8 -1.3761 0.0843 4.5052 C.2 1 noname 0.0409 12 C9 -1.6306 -2.9449 7.3231 C.1 1 noname -0.0112 13 C10 -2.4761 -0.9260 6.4018 C.2 1 noname 0.0318 14 N3 -2.3531 0.0557 5.4568 N.2 1 noname -0.2612 15 C11 -1.6983 -3.8257 8.1182 C.1 1 noname -0.0263 16 C12 -3.5668 -0.8758 7.3710 C.3 1 noname 0.0469 17 C13 -1.7682 -4.7738 8.9709 C.2 1 noname -0.0250 18 C14 -3.1142 -0.0977 8.6082 C.3 1 noname -0.0597 19 C15 -0.8747 -5.8791 8.8736 C.2 1 noname 0.0133 20 C16 -2.7444 -4.7149 10.0161 C.2 1 noname -0.0239 21 N4 -0.9909 -6.8750 9.8177 N.2 1 noname -0.2618 22 C17 -2.8415 -5.7633 10.9817 C.2 1 noname -0.0301 23 C18 -1.9269 -6.8472 10.8433 C.2 1 noname 0.0185 24 N5 -1.9709 -7.8597 11.7201 N.3 1 noname -0.1129 25 C19 -0.7303 -7.9620 12.3824 C.3 1 noname -0.0101 26 H1 4.4719 -4.0684 4.8082 H 1 noname 0.2104 27 H2 2.7756 -2.9018 2.8813 H 1 noname 0.0601 28 H3 1.4766 -4.6256 2.9495 H 1 noname 0.0306 29 H4 2.2864 -5.2722 4.5276 H 1 noname 0.0306 30 H5 3.8325 -2.1474 5.3768 H 1 noname 0.0306 31 H6 2.5636 -1.2785 4.2817 H 1 noname 0.0306 32 H7 -0.2860 -3.9904 4.0680 H 1 noname 0.0436 33 H8 0.4506 -4.8013 5.6056 H 1 noname 0.0436 34 H9 2.1466 -3.0570 6.6828 H 1 noname 0.0436 35 H10 1.5657 -1.2903 6.3574 H 1 noname 0.0436 36 H11 -1.3242 0.8793 3.7613 H 1 noname 0.1062 37 H12 -4.3640 -0.3040 6.8959 H 1 noname 0.0329 38 H13 -3.7436 -1.9069 7.6771 H 1 noname 0.0329 39 H14 -2.8272 -0.7978 9.3929 H 1 noname 0.0234 40 H15 -2.2607 0.5295 8.3509 H 1 noname 0.0234 41 H16 -3.9323 0.5295 8.9624 H 1 noname 0.0234 42 H17 -0.1182 -5.9610 8.0932 H 1 noname 0.0853 43 H18 -3.4210 -3.8626 10.0773 H 1 noname 0.0637 44 H19 -3.5777 -5.7374 11.7851 H 1 noname 0.0656 45 H20 -2.7875 -8.4382 11.8563 H 1 noname 0.1292 46 H21 -0.8918 -7.9487 13.4603 H 1 noname 0.0396 47 H22 -0.2433 -8.8952 12.0995 H 1 noname 0.0396 48 H23 -0.0969 -7.1213 12.0995 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 3 16 13 16 1 17 13 14 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 11 36 1 39 16 37 1 40 16 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 22 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1