@MOLECULE 127413 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.7284 0.0878 1.6936 O.2 1 noname -0.2509 2 C1 5.5032 0.3346 1.7109 C.2 1 noname 0.1315 3 N1 4.8724 1.1481 0.8228 N.3 1 noname -0.0966 4 N2 4.6389 -0.1716 2.6122 N.3 1 noname -0.1028 5 C2 3.5713 1.1483 1.1772 C.2 1 noname 0.0662 6 C3 5.4429 1.8691 -0.2978 C.3 1 noname 0.0260 7 C4 3.4462 0.3458 2.3133 C.2 1 noname 0.0538 8 C5 4.9353 -1.0676 3.6599 C.3 1 noname 0.0008 9 C6 2.4342 1.7658 0.6237 C.2 1 noname 0.0551 10 C7 5.6740 3.3949 0.0118 C.3 1 noname -0.0237 11 C8 6.5516 1.1071 -1.1062 C.3 1 noname -0.0237 12 C9 2.2163 0.1839 2.9791 C.2 1 noname 0.0381 13 N3 2.4227 2.4616 -0.5377 N.2 1 noname -0.2133 14 C10 1.2005 1.6041 1.3248 C.2 1 noname 0.0304 15 C11 6.9903 3.9774 -0.5769 C.3 1 noname -0.0006 16 C12 7.9564 1.5620 -0.6314 C.3 1 noname -0.0006 17 N4 1.1511 0.8415 2.4548 N.2 1 noname -0.2293 18 C13 1.2664 3.0122 -1.0529 C.2 1 noname 0.0274 19 C14 0.0033 2.1770 0.8769 C.2 1 noname 0.0059 20 N5 8.1652 3.0457 -0.5731 N.3 1 noname -0.3061 21 C15 1.3195 3.6810 -2.3111 C.2 1 noname 0.0192 22 C16 0.0330 2.8960 -0.3261 C.2 1 noname 0.0014 23 C17 9.1084 3.4465 -1.6158 C.3 1 noname -0.0133 24 C18 2.4899 4.3661 -2.7402 C.2 1 noname 0.0454 25 C19 0.2247 3.7222 -3.2349 C.2 1 noname 0.0454 26 N6 2.5296 5.0192 -3.9450 N.2 1 noname -0.1854 27 N7 0.2964 4.3929 -4.4256 N.2 1 noname -0.1854 28 C20 1.4446 5.0434 -4.7857 C.2 1 noname 0.1257 29 O2 1.5103 5.7052 -5.9606 O.3 1 noname -0.2089 30 C21 1.0922 7.0489 -5.7710 C.3 1 noname 0.0456 31 H1 4.5959 1.8219 -0.9822 H 1 noname 0.0477 32 H2 4.8339 -2.0920 3.3015 H 1 noname 0.0404 33 H3 5.9569 -0.9016 4.0017 H 1 noname 0.0404 34 H4 4.2442 -0.9016 4.4863 H 1 noname 0.0404 35 H5 4.8685 3.9283 -0.4928 H 1 noname 0.0296 36 H6 5.7819 3.4680 1.0940 H 1 noname 0.0296 37 H7 6.4640 0.0520 -0.8470 H 1 noname 0.0296 38 H8 6.4591 1.4225 -2.1455 H 1 noname 0.0296 39 H9 2.0928 -0.4303 3.8710 H 1 noname 0.0857 40 H10 6.7926 4.1708 -1.6312 H 1 noname 0.0431 41 H11 7.2824 4.7953 0.0818 H 1 noname 0.0431 42 H12 8.0515 1.2260 0.4011 H 1 noname 0.0431 43 H13 8.6604 1.2106 -1.3858 H 1 noname 0.0431 44 H14 -0.9202 2.0670 1.4454 H 1 noname 0.0646 45 H15 -0.8859 3.3561 -0.6896 H 1 noname 0.0646 46 H16 9.5317 2.5578 -2.0839 H 1 noname 0.0394 47 H17 8.5882 4.0402 -2.3675 H 1 noname 0.0394 48 H18 9.9083 4.0402 -1.1735 H 1 noname 0.0394 49 H19 3.3884 4.3914 -2.1236 H 1 noname 0.0848 50 H20 -0.7157 3.2149 -3.0196 H 1 noname 0.0848 51 H21 1.0259 7.2617 -4.7041 H 1 noname 0.0536 52 H22 1.8146 7.7227 -6.2318 H 1 noname 0.0536 53 H23 0.1150 7.1938 -6.2318 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 6 31 1 36 8 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 30 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1