@MOLECULE 50362920 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8726 1.7968 -0.5994 O.2 1 noname -0.2499 2 C1 -0.6951 1.9868 -1.8221 C.2 1 noname 0.1387 3 N1 0.1032 1.2404 -2.6134 N.3 1 noname -0.0778 4 N2 -1.2741 2.9693 -2.5453 N.3 1 noname -0.0857 5 C2 0.0686 1.7826 -3.8491 C.2 1 noname 0.0949 6 C3 0.7151 0.0116 -2.2241 C.3 1 noname 0.0166 7 C4 -0.8109 2.8561 -3.7960 C.2 1 noname 0.0843 8 N3 0.6062 1.4618 -5.0616 N.2 1 noname -0.2007 9 C5 -0.2221 -1.1934 -2.5613 C.3 1 noname -0.0276 10 N4 -1.0864 3.5928 -4.9082 N.2 1 noname -0.2044 11 C6 0.3460 2.1647 -6.2272 C.2 1 noname 0.0499 12 C7 0.3025 -2.5416 -1.9438 C.3 1 noname -0.0492 13 C8 -0.6044 -1.2202 -4.0883 C.3 1 noname -0.0492 14 C9 -0.5315 3.2920 -6.1173 C.2 1 noname 0.0373 15 C10 0.9631 1.7699 -7.4664 C.2 1 noname -0.0276 16 C11 0.0868 -3.8168 -2.8290 C.3 1 noname -0.0530 17 C12 0.3025 -2.1447 -4.9369 C.3 1 noname -0.0530 18 C13 2.2563 1.1254 -7.4399 C.2 1 noname -0.0284 19 C14 0.3312 2.0148 -8.7505 C.2 1 noname -0.0284 20 C15 0.3302 -3.5938 -4.3620 C.3 1 noname -0.0533 21 C16 2.9189 0.7575 -8.6516 C.2 1 noname -0.0435 22 C17 0.9789 1.6524 -9.9655 C.2 1 noname -0.0435 23 C18 2.2667 1.0339 -9.8930 C.2 1 noname -0.0362 24 C19 2.9414 0.6708 -11.1358 C.3 1 noname 0.0178 25 N5 3.7649 1.7908 -11.5885 N.3 1 noname -0.3265 26 H1 -1.9313 3.6604 -2.2127 H 1 noname 0.1401 27 H2 1.6072 -0.0675 -2.8454 H 1 noname 0.0443 28 H3 0.8097 0.0756 -1.1401 H 1 noname 0.0443 29 H4 -1.1759 -1.0432 -2.0555 H 1 noname 0.0316 30 H5 1.3832 -2.4249 -1.8624 H 1 noname 0.0270 31 H6 -0.2969 -2.7058 -1.0483 H 1 noname 0.0270 32 H7 -1.6018 -1.6564 -4.1448 H 1 noname 0.0270 33 H8 -0.4283 -0.2123 -4.4640 H 1 noname 0.0270 34 H9 -0.7804 3.9298 -6.9655 H 1 noname 0.0863 35 H10 0.8480 -4.5289 -2.5101 H 1 noname 0.0267 36 H11 -0.9694 -4.0678 -2.7315 H 1 noname 0.0267 37 H12 -0.1633 -2.2103 -5.9201 H 1 noname 0.0267 38 H13 1.3149 -1.7530 -4.8385 H 1 noname 0.0267 39 H14 2.7415 0.9127 -6.4874 H 1 noname 0.0629 40 H15 -0.6524 2.4815 -8.8034 H 1 noname 0.0629 41 H16 1.3506 -3.9362 -4.5338 H 1 noname 0.0266 42 H17 -0.5033 -4.0976 -4.8515 H 1 noname 0.0266 43 H18 3.8975 0.2779 -8.6294 H 1 noname 0.0626 44 H19 0.5012 1.8436 -10.9264 H 1 noname 0.0626 45 H20 3.6234 -0.1451 -10.8963 H 1 noname 0.0476 46 H21 2.1633 0.5284 -11.8857 H 1 noname 0.0476 47 H22 4.7540 1.6595 -11.7449 H 1 noname 0.1187 48 H23 3.3446 2.6958 -11.7449 H 1 noname 0.1187 @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 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1