@MOLECULE 111692 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 5.7245 -4.6649 2.1762 O.3 1 noname -0.3890 2 C1 4.3923 -4.2073 2.3564 C.3 1 noname 0.0719 3 C2 4.3051 -3.3856 3.6440 C.3 1 noname 0.0267 4 C3 3.9873 -3.3352 1.1663 C.3 1 noname -0.0351 5 C4 3.4493 -5.4083 2.4529 C.3 1 noname -0.0351 6 N1 2.9335 -2.9145 3.8295 N.3 1 noname -0.2978 7 C5 2.0080 -4.0932 3.9243 C.3 1 noname 0.0116 8 C6 2.9094 -1.8485 4.8849 C.3 1 noname 0.0116 9 C7 0.6979 -3.8770 4.7566 C.3 1 noname 0.0174 10 C8 1.9150 -2.0901 6.0598 C.3 1 noname 0.0174 11 N2 0.6993 -2.6478 5.5237 N.3 1 noname -0.0883 12 C9 -0.4062 -1.8641 5.6336 C.2 1 noname 0.0560 13 N3 -0.4668 -0.8028 4.7677 N.2 1 noname -0.2412 14 C10 -1.3931 -2.0572 6.6494 C.2 1 noname 0.0213 15 C11 -1.4380 0.1437 4.8516 C.2 1 noname 0.0407 16 C12 -1.3783 -3.0716 7.4731 C.1 1 noname -0.0116 17 C13 -2.3880 -1.0568 6.7220 C.2 1 noname 0.0305 18 N4 -2.3668 -0.0110 5.8371 N.2 1 noname -0.2626 19 C14 -1.3524 -4.0058 8.2099 C.1 1 noname -0.0264 20 C15 -3.4350 -1.1370 7.7364 C.3 1 noname 0.0410 21 C16 -1.3211 -5.0104 8.9984 C.2 1 noname -0.0258 22 C17 -0.3639 -6.0445 8.7890 C.2 1 noname 0.0130 23 C18 -2.2507 -5.0847 10.0861 C.2 1 noname -0.0243 24 N5 -0.3724 -7.1048 9.6677 N.2 1 noname -0.2633 25 C19 -2.2356 -6.1981 10.9822 C.2 1 noname -0.0315 26 C20 -1.2611 -7.2067 10.7328 C.2 1 noname 0.0173 27 N6 -1.1994 -8.2745 11.5400 N.3 1 noname -0.1209 28 H1 6.1333 -4.8053 3.0334 H 1 noname 0.2108 29 H2 4.5068 -4.0582 4.4776 H 1 noname 0.0460 30 H3 4.9133 -2.4917 3.5054 H 1 noname 0.0460 31 H4 3.7023 -3.9724 0.3292 H 1 noname 0.0260 32 H5 3.1429 -2.7059 1.4478 H 1 noname 0.0260 33 H6 4.8279 -2.7059 0.8742 H 1 noname 0.0260 34 H7 3.2654 -5.6425 3.5015 H 1 noname 0.0260 35 H8 2.5054 -5.1693 1.9631 H 1 noname 0.0260 36 H9 3.9053 -6.2686 1.9631 H 1 noname 0.0260 37 H10 1.6896 -4.2726 2.8974 H 1 noname 0.0444 38 H11 2.5846 -4.8500 4.4562 H 1 noname 0.0444 39 H12 3.9077 -1.8688 5.3219 H 1 noname 0.0444 40 H13 2.5587 -0.9552 4.3681 H 1 noname 0.0444 41 H14 -0.1214 -3.7540 4.0483 H 1 noname 0.0448 42 H15 0.6552 -4.6657 5.5077 H 1 noname 0.0448 43 H16 2.3318 -2.8617 6.7071 H 1 noname 0.0448 44 H17 1.6358 -1.1220 6.4757 H 1 noname 0.0448 45 H18 -1.4703 0.9867 4.1615 H 1 noname 0.1062 46 H19 -2.9837 -1.1024 8.7280 H 1 noname 0.0296 47 H20 -4.1196 -0.2969 7.6193 H 1 noname 0.0296 48 H21 -3.9835 -2.0717 7.6193 H 1 noname 0.0296 49 H22 0.3595 -6.0248 7.9739 H 1 noname 0.0853 50 H23 -2.9773 -4.2856 10.2334 H 1 noname 0.0637 51 H24 -2.9337 -6.2743 11.8158 H 1 noname 0.0656 52 H25 -2.0494 -8.7274 11.8443 H 1 noname 0.1257 53 H26 -0.3029 -8.6264 11.8443 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 5 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 10 44 1 47 15 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1