@MOLECULE 50388108 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5032 3.7734 2.3326 O.2 1 noname -0.2837 2 C1 -1.1962 2.5802 2.1212 C.2 1 noname 0.0473 3 N1 -1.6119 1.6225 2.9612 N.3 1 noname -0.0657 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 0.0266 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 -0.0287 8 C5 -3.0655 0.5507 4.5441 C.3 1 noname 0.0593 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 O2 -4.2892 0.7056 5.2478 O.3 1 noname -0.3832 12 C7 1.3635 0.1075 -1.1991 C.2 1 noname 0.0828 13 C8 1.4110 2.8467 -1.8960 C.2 1 noname -0.0668 14 C9 -4.5106 -0.4319 6.0684 C.3 1 noname 0.0356 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 0.4735 -2.1552 -1.2363 C.3 1 noname 0.0282 19 C12 2.7669 -1.5891 -0.2971 C.3 1 noname 0.0282 20 C13 2.8417 2.2647 -3.8836 C.2 1 noname -0.0020 21 C14 1.0759 -3.5101 -1.7184 C.3 1 noname 0.0599 22 C15 3.4373 -2.5947 -1.2700 C.3 1 noname 0.0599 23 C16 3.5135 1.2903 -4.6829 C.2 1 noname 0.0346 24 C17 3.0042 3.5986 -4.3692 C.2 1 noname 0.0346 25 O3 2.5152 -3.4720 -2.0053 O.3 1 noname -0.3786 26 N6 4.2303 1.6205 -5.8036 N.2 1 noname -0.2289 27 N7 3.7234 3.8948 -5.4867 N.2 1 noname -0.2289 28 C18 4.3376 2.9171 -6.2118 C.2 1 noname 0.0902 29 N8 5.0378 3.2264 -7.3116 N.3 1 noname -0.0794 30 H1 -1.0254 0.8069 3.0649 H 1 noname 0.1314 31 H2 -2.6794 2.6398 4.3087 H 1 noname 0.0457 32 H3 -3.6005 1.7973 2.8923 H 1 noname 0.0457 33 H4 -0.0577 4.2422 0.0308 H 1 noname 0.0820 34 H5 -3.2113 -0.3117 3.8936 H 1 noname 0.0579 35 H6 -2.2902 0.5308 5.3100 H 1 noname 0.0579 36 H7 1.4062 3.9145 -2.1152 H 1 noname 0.0819 37 H8 -4.4538 -0.1400 7.1170 H 1 noname 0.0529 38 H9 -5.4975 -0.8444 5.8590 H 1 noname 0.0529 39 H10 -3.7504 -1.1845 5.8590 H 1 noname 0.0529 40 H11 -0.0737 -2.3474 -0.3134 H 1 noname 0.0459 41 H12 -0.0343 -1.6992 -2.0862 H 1 noname 0.0459 42 H13 3.3693 -0.6809 -0.2730 H 1 noname 0.0459 43 H14 2.5324 -2.1123 0.6299 H 1 noname 0.0459 44 H15 0.9819 -4.2103 -0.8883 H 1 noname 0.0580 45 H16 0.6125 -3.7376 -2.6784 H 1 noname 0.0580 46 H17 3.9224 -2.0008 -2.0447 H 1 noname 0.0580 47 H18 4.0269 -3.2751 -0.6555 H 1 noname 0.0580 48 H19 3.4770 0.2326 -4.4222 H 1 noname 0.0848 49 H20 2.5502 4.4449 -3.8538 H 1 noname 0.0848 50 H21 4.5639 3.3430 -8.1958 H 1 noname 0.1273 51 H22 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 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 3 30 1 34 5 31 1 35 5 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 14 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1