@MOLECULE 50388107 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5032 3.7734 2.3326 O.2 1 noname -0.2838 2 C1 -1.1962 2.5802 2.1212 C.2 1 noname 0.0468 3 N1 -1.6119 1.6225 2.9612 N.3 1 noname -0.0672 4 C2 -0.4237 2.2469 1.0148 C.2 1 noname 0.0616 5 C3 -2.8270 1.7764 3.6599 C.3 1 noname 0.0052 6 N2 -0.0344 0.9928 0.6909 N.2 1 noname -0.1830 7 C4 0.0648 3.1599 0.0734 C.2 1 noname -0.0288 8 C5 -3.0655 0.5507 4.5441 C.3 1 noname -0.0165 9 C6 0.6897 1.0918 -0.4383 C.2 1 noname -0.0273 10 N3 0.7422 2.4045 -0.8023 N.3 1 noname -0.0635 11 C7 -4.3839 0.7176 5.3023 C.3 1 noname 0.0475 12 C8 1.3635 0.1075 -1.1991 C.2 1 noname 0.0828 13 C9 1.4110 2.8467 -1.8960 C.2 1 noname -0.0668 14 O2 -4.6054 -0.4199 6.1229 O.3 1 noname -0.3845 15 N4 2.0097 0.6031 -2.3050 N.2 1 noname -0.2052 16 N5 1.5000 -1.2078 -0.8671 N.3 1 noname -0.0764 17 C10 2.0861 1.9067 -2.7058 C.2 1 noname 0.0317 18 C11 -5.8290 -0.2650 6.8265 C.3 1 noname 0.0356 19 C12 0.4735 -2.1552 -1.2363 C.3 1 noname 0.0282 20 C13 2.7669 -1.5891 -0.2971 C.3 1 noname 0.0282 21 C14 2.8417 2.2647 -3.8836 C.2 1 noname -0.0020 22 C15 1.0759 -3.5101 -1.7184 C.3 1 noname 0.0599 23 C16 3.4373 -2.5947 -1.2700 C.3 1 noname 0.0599 24 C17 3.5135 1.2903 -4.6829 C.2 1 noname 0.0346 25 C18 3.0042 3.5986 -4.3692 C.2 1 noname 0.0346 26 O3 2.5152 -3.4720 -2.0053 O.3 1 noname -0.3786 27 N6 4.2303 1.6205 -5.8036 N.2 1 noname -0.2289 28 N7 3.7234 3.8948 -5.4867 N.2 1 noname -0.2289 29 C19 4.3376 2.9171 -6.2118 C.2 1 noname 0.0902 30 N8 5.0378 3.2264 -7.3116 N.3 1 noname -0.0794 31 H1 -1.0254 0.8069 3.0649 H 1 noname 0.1313 32 H2 -2.6794 2.6398 4.3087 H 1 noname 0.0433 33 H3 -3.6005 1.7973 2.8923 H 1 noname 0.0433 34 H4 -0.0577 4.2422 0.0308 H 1 noname 0.0820 35 H5 -3.1930 -0.3001 3.8748 H 1 noname 0.0303 36 H6 -2.2718 0.5424 5.2912 H 1 noname 0.0303 37 H7 -4.2739 1.5557 5.9905 H 1 noname 0.0566 38 H8 -5.1951 0.7132 4.5741 H 1 noname 0.0566 39 H9 1.4062 3.9145 -2.1152 H 1 noname 0.0819 40 H10 -5.6369 -0.2893 7.8992 H 1 noname 0.0529 41 H11 -6.2829 0.6895 6.5603 H 1 noname 0.0529 42 H12 -6.5065 -1.0763 6.5603 H 1 noname 0.0529 43 H13 -0.0737 -2.3474 -0.3134 H 1 noname 0.0459 44 H14 -0.0343 -1.6992 -2.0862 H 1 noname 0.0459 45 H15 3.3693 -0.6809 -0.2730 H 1 noname 0.0459 46 H16 2.5324 -2.1123 0.6299 H 1 noname 0.0459 47 H17 0.9819 -4.2103 -0.8883 H 1 noname 0.0580 48 H18 0.6125 -3.7376 -2.6784 H 1 noname 0.0580 49 H19 3.9224 -2.0008 -2.0447 H 1 noname 0.0580 50 H20 4.0269 -3.2751 -0.6555 H 1 noname 0.0580 51 H21 3.4770 0.2326 -4.4222 H 1 noname 0.0848 52 H22 2.5502 4.4449 -3.8538 H 1 noname 0.0848 53 H23 4.5639 3.3430 -8.1958 H 1 noname 0.1273 54 H24 6.0395 3.3430 -7.2563 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 14 18 1 19 15 17 1 20 16 19 1 21 16 20 1 22 17 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 26 1 29 24 27 1 30 25 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 3 31 1 35 5 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 11 37 1 41 11 38 1 42 13 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1