@MOLECULE 50362405 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 4.8980 3.3607 -0.7251 O.3 1 noname -0.3786 2 C1 3.6672 3.6883 -0.0221 C.3 1 noname 0.0600 3 C2 4.7590 2.6355 -1.9848 C.3 1 noname 0.0600 4 C3 2.8222 2.4043 0.2550 C.3 1 noname 0.0296 5 C4 3.7373 1.4589 -1.9184 C.3 1 noname 0.0296 6 N1 3.3083 1.2881 -0.5463 N.3 1 noname -0.0534 7 C5 3.4341 0.0597 0.0111 C.2 1 noname 0.1003 8 N2 4.5408 -0.7125 -0.1711 N.2 1 noname -0.2168 9 N3 2.4176 -0.4733 0.6924 N.2 1 noname -0.2355 10 C6 4.6513 -1.9916 0.2895 C.2 1 noname 0.1087 11 C7 2.4989 -1.7175 1.2260 C.2 1 noname 0.0846 12 N4 3.6209 -2.4518 1.0172 N.2 1 noname -0.2291 13 N5 5.6928 -2.8117 -0.0635 N.3 1 noname -0.0188 14 C8 1.4095 -2.2479 1.9548 C.2 1 noname 0.0079 15 C9 6.0541 -3.9753 0.5152 C.2 1 noname -0.0306 16 C10 6.4955 -2.6259 -1.1258 C.2 1 noname -0.0686 17 C11 1.4623 -3.5546 2.5221 C.2 1 noname 0.0481 18 C12 0.2058 -1.5146 2.1667 C.2 1 noname 0.0481 19 N6 7.0795 -4.5082 -0.1642 N.2 1 noname -0.2478 20 C13 5.4269 -4.5622 1.6958 C.3 1 noname 0.0456 21 C14 7.3751 -3.6995 -1.1949 C.2 1 noname 0.0080 22 N7 0.4117 -4.0502 3.2274 N.2 1 noname -0.2250 23 N8 -0.8205 -2.0516 2.8798 N.2 1 noname -0.2250 24 C15 -0.7353 -3.3155 3.4173 C.2 1 noname 0.0978 25 N9 -1.7581 -3.8246 4.1175 N.3 1 noname -0.0783 26 H1 3.9863 4.0890 0.9400 H 1 noname 0.0580 27 H2 3.1022 4.3142 -0.7128 H 1 noname 0.0580 28 H3 4.3574 3.3704 -2.6824 H 1 noname 0.0580 29 H4 5.7418 2.1978 -2.1601 H 1 noname 0.0580 30 H5 2.9936 2.1109 1.2907 H 1 noname 0.0459 31 H6 1.8080 2.5914 -0.0978 H 1 noname 0.0459 32 H7 2.8446 1.7528 -2.4705 H 1 noname 0.0459 33 H8 4.2611 0.5392 -2.1788 H 1 noname 0.0459 34 H9 6.4432 -1.7711 -1.8001 H 1 noname 0.0813 35 H10 2.3361 -4.1970 2.4129 H 1 noname 0.0848 36 H11 0.0654 -0.5091 1.7701 H 1 noname 0.0848 37 H12 5.4646 -5.6492 1.6248 H 1 noname 0.0309 38 H13 5.9599 -4.2377 2.5896 H 1 noname 0.0309 39 H14 4.3880 -4.2377 1.7545 H 1 noname 0.0309 40 H15 8.1604 -3.8765 -1.9298 H 1 noname 0.0853 41 H16 -2.5333 -3.2333 4.3814 H 1 noname 0.1273 42 H17 -1.7538 -4.7995 4.3814 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 2 23 17 22 1 24 18 23 2 25 19 21 1 26 22 24 2 27 23 24 1 28 24 25 1 29 2 26 1 30 2 27 1 31 3 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 25 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1