@MOLECULE 50388110 55 58 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 0.0471 3 N1 -1.6119 1.6225 2.9612 N.3 1 noname -0.0664 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 0.0158 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 0.0107 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 N4 -4.3253 0.7102 5.2686 N.3 1 noname -0.3080 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 -4.5533 -0.4610 6.1135 C.3 1 noname -0.0136 15 C10 -4.2589 1.9082 6.1039 C.3 1 noname -0.0136 16 N5 2.0097 0.6031 -2.3050 N.2 1 noname -0.2052 17 N6 1.5000 -1.2078 -0.8671 N.3 1 noname -0.0764 18 C11 2.0861 1.9067 -2.7058 C.2 1 noname 0.0317 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 O2 2.5152 -3.4720 -2.0053 O.3 1 noname -0.3786 27 N7 4.2303 1.6205 -5.8036 N.2 1 noname -0.2289 28 N8 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 N9 5.0378 3.2264 -7.3116 N.3 1 noname -0.0794 31 H1 -1.0254 0.8069 3.0649 H 1 noname 0.1314 32 H2 -2.6794 2.6398 4.3087 H 1 noname 0.0446 33 H3 -3.6005 1.7973 2.8923 H 1 noname 0.0446 34 H4 -0.0577 4.2422 0.0308 H 1 noname 0.0820 35 H5 -3.2040 -0.3073 3.8863 H 1 noname 0.0443 36 H6 -2.2829 0.5352 5.3027 H 1 noname 0.0443 37 H7 1.4062 3.9145 -2.1152 H 1 noname 0.0819 38 H8 -4.4965 -0.1691 7.1621 H 1 noname 0.0394 39 H9 -5.5403 -0.8735 5.9041 H 1 noname 0.0394 40 H10 -3.7931 -1.2135 5.9041 H 1 noname 0.0394 41 H11 -4.2749 1.6197 7.1549 H 1 noname 0.0394 42 H12 -3.3375 2.4498 5.8898 H 1 noname 0.0394 43 H13 -5.1147 2.5484 5.8898 H 1 noname 0.0394 44 H14 -0.0737 -2.3474 -0.3134 H 1 noname 0.0459 45 H15 -0.0343 -1.6992 -2.0862 H 1 noname 0.0459 46 H16 3.3693 -0.6809 -0.2730 H 1 noname 0.0459 47 H17 2.5324 -2.1123 0.6299 H 1 noname 0.0459 48 H18 0.9819 -4.2103 -0.8883 H 1 noname 0.0580 49 H19 0.6125 -3.7376 -2.6784 H 1 noname 0.0580 50 H20 3.9224 -2.0008 -2.0447 H 1 noname 0.0580 51 H21 4.0269 -3.2751 -0.6555 H 1 noname 0.0580 52 H22 3.4770 0.2326 -4.4222 H 1 noname 0.0848 53 H23 2.5502 4.4449 -3.8538 H 1 noname 0.0848 54 H24 4.5639 3.3430 -8.1958 H 1 noname 0.1273 55 H25 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 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 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 13 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 15 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1