@MOLECULE 111615 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 5.7245 -4.6649 2.1762 O.3 1 noname -0.3832 2 C1 4.3923 -4.2073 2.3564 C.3 1 noname 0.0590 3 C2 5.8054 -5.4275 0.9811 C.3 1 noname 0.0356 4 C3 4.3051 -3.3856 3.6440 C.3 1 noname 0.0219 5 N1 2.9335 -2.9145 3.8295 N.3 1 noname -0.2984 6 C4 2.0080 -4.0932 3.9243 C.3 1 noname 0.0116 7 C5 2.9094 -1.8485 4.8849 C.3 1 noname 0.0116 8 C6 0.6979 -3.8770 4.7566 C.3 1 noname 0.0174 9 C7 1.9150 -2.0901 6.0598 C.3 1 noname 0.0174 10 N2 0.6993 -2.6478 5.5237 N.3 1 noname -0.0883 11 C8 -0.4062 -1.8641 5.6336 C.2 1 noname 0.0560 12 N3 -0.4668 -0.8028 4.7677 N.2 1 noname -0.2412 13 C9 -1.3931 -2.0572 6.6494 C.2 1 noname 0.0213 14 C10 -1.4380 0.1437 4.8516 C.2 1 noname 0.0407 15 C11 -1.3783 -3.0716 7.4731 C.1 1 noname -0.0116 16 C12 -2.3880 -1.0568 6.7220 C.2 1 noname 0.0305 17 N4 -2.3668 -0.0110 5.8371 N.2 1 noname -0.2626 18 C13 -1.3524 -4.0058 8.2099 C.1 1 noname -0.0264 19 C14 -3.4350 -1.1370 7.7364 C.3 1 noname 0.0410 20 C15 -1.3211 -5.0104 8.9984 C.2 1 noname -0.0258 21 C16 -0.3639 -6.0445 8.7890 C.2 1 noname 0.0130 22 C17 -2.2507 -5.0847 10.0861 C.2 1 noname -0.0243 23 N5 -0.3724 -7.1048 9.6677 N.2 1 noname -0.2633 24 C18 -2.2356 -6.1981 10.9822 C.2 1 noname -0.0315 25 C19 -1.2611 -7.2067 10.7328 C.2 1 noname 0.0173 26 N6 -1.1994 -8.2745 11.5400 N.3 1 noname -0.1209 27 H1 4.1978 -3.5405 1.5164 H 1 noname 0.0579 28 H2 3.7913 -5.1070 2.4886 H 1 noname 0.0579 29 H3 5.7888 -6.4895 1.2261 H 1 noname 0.0529 30 H4 4.9569 -5.1893 0.3399 H 1 noname 0.0529 31 H5 6.7328 -5.1893 0.4602 H 1 noname 0.0529 32 H6 4.5068 -4.0582 4.4776 H 1 noname 0.0454 33 H7 4.9133 -2.4917 3.5054 H 1 noname 0.0454 34 H8 1.6896 -4.2726 2.8974 H 1 noname 0.0444 35 H9 2.5846 -4.8500 4.4562 H 1 noname 0.0444 36 H10 3.9077 -1.8688 5.3219 H 1 noname 0.0444 37 H11 2.5587 -0.9552 4.3681 H 1 noname 0.0444 38 H12 -0.1214 -3.7540 4.0483 H 1 noname 0.0448 39 H13 0.6552 -4.6657 5.5077 H 1 noname 0.0448 40 H14 2.3318 -2.8617 6.7071 H 1 noname 0.0448 41 H15 1.6358 -1.1220 6.4757 H 1 noname 0.0448 42 H16 -1.4703 0.9867 4.1615 H 1 noname 0.1062 43 H17 -2.9837 -1.1024 8.7280 H 1 noname 0.0296 44 H18 -4.1196 -0.2969 7.6193 H 1 noname 0.0296 45 H19 -3.9835 -2.0717 7.6193 H 1 noname 0.0296 46 H20 0.3595 -6.0248 7.9739 H 1 noname 0.0853 47 H21 -2.9773 -4.2856 10.2334 H 1 noname 0.0637 48 H22 -2.9337 -6.2743 11.8158 H 1 noname 0.0656 49 H23 -2.0494 -8.7274 11.8443 H 1 noname 0.1257 50 H24 -0.3029 -8.6264 11.8443 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 14 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 26 49 1 52 26 50 1 @SUBSTRUCTURE 1 noname 1