@MOLECULE 50341036 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.9671 8.7787 -1.9769 O.2 1 noname -0.2773 2 C1 0.6979 7.5585 -2.0110 C.2 1 noname 0.1268 3 N1 1.4889 6.6799 -1.3801 N.3 1 noname -0.1448 4 C2 -0.4785 7.0905 -2.7382 C.3 1 noname 0.0098 5 C3 1.2003 5.3719 -1.4166 C.2 1 noname -0.0427 6 C4 0.5422 4.8359 -2.5174 C.2 1 noname -0.0359 7 C5 1.5590 4.5511 -0.3538 C.2 1 noname -0.0359 8 C6 0.2428 3.4790 -2.5553 C.2 1 noname -0.0476 9 C7 1.2596 3.1942 -0.3917 C.2 1 noname -0.0476 10 C8 0.6015 2.6582 -1.4924 C.2 1 noname -0.0295 11 N2 0.3129 1.3502 -1.5290 N.3 1 noname 0.0125 12 C9 0.7502 0.7647 -0.4058 C.2 1 noname 0.0107 13 N3 2.0396 0.7449 -0.0051 N.2 1 noname -0.2339 14 N4 -0.0402 0.1151 0.4773 N.3 1 noname -0.0013 15 C10 2.0774 0.0645 1.1574 C.2 1 noname 0.0066 16 C11 -1.3612 -0.0831 0.3714 C.2 1 noname 0.1040 17 C12 0.7539 -0.2942 1.4832 C.2 1 noname -0.0682 18 C13 3.1831 -0.2473 2.0050 C.2 1 noname -0.0099 19 N5 -1.9278 -0.1900 -0.8382 N.2 1 noname -0.2233 20 N6 -2.1156 -0.1745 1.4751 N.2 1 noname -0.2441 21 C14 0.4250 -0.9440 2.7148 C.2 1 noname -0.0358 22 C15 2.8745 -0.9305 3.2175 C.2 1 noname -0.0437 23 C16 -3.2488 -0.3882 -0.9442 C.2 1 noname 0.0931 24 C17 -3.4366 -0.3728 1.3691 C.2 1 noname 0.0654 25 C18 1.5191 -1.2542 3.5745 C.2 1 noname -0.0472 26 N7 -4.0032 -0.4796 0.1595 N.2 1 noname -0.2523 27 N8 -3.8154 -0.4951 -2.1538 N.3 1 noname -0.0767 28 C19 -4.2586 -0.4724 2.5716 C.3 1 noname 0.0700 29 H1 2.3026 7.0037 -0.8770 H 1 noname 0.1370 30 H2 -1.2468 6.7848 -2.0281 H 1 noname 0.0324 31 H3 -0.8624 7.8956 -3.3647 H 1 noname 0.0324 32 H4 -0.2044 6.2417 -3.3647 H 1 noname 0.0324 33 H5 0.2609 5.4795 -3.3509 H 1 noname 0.0639 34 H6 2.0750 4.9714 0.5094 H 1 noname 0.0639 35 H7 -0.2733 3.0587 -3.4185 H 1 noname 0.0639 36 H8 1.5409 2.5506 0.4418 H 1 noname 0.0639 37 H9 -0.1610 0.8785 -2.2860 H 1 noname 0.1370 38 H10 4.2060 0.0214 1.7411 H 1 noname 0.0645 39 H11 -0.6026 -1.1893 2.9833 H 1 noname 0.0643 40 H12 3.6901 -1.2105 3.8842 H 1 noname 0.0623 41 H13 1.3153 -1.7490 4.5241 H 1 noname 0.0623 42 H14 -4.8210 -0.5353 -2.2386 H 1 noname 0.1273 43 H15 -3.2368 -0.5353 -2.9807 H 1 noname 0.1273 44 H16 -4.4236 -1.5225 2.8130 H 1 noname 0.0312 45 H17 -3.7482 0.0155 3.4020 H 1 noname 0.0312 46 H18 -5.2177 0.0155 2.3976 H 1 noname 0.0312 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 17 2 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 3 29 1 33 4 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 11 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1