@MOLECULE 57417511 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.1353 2.1143 -1.4589 O.2 1 noname -0.2621 2 O2 -2.2299 0.9124 0.1435 O.2 1 noname -0.2739 3 N1 1.1942 0.3278 -0.1458 N.3 1 noname -0.1063 4 N2 0.0155 0.1397 0.4054 N.3 1 noname 0.1093 5 N3 0.8003 -1.4991 1.7793 N.2 1 noname -0.2139 6 N4 -1.3090 -0.7479 2.0607 N.3 1 noname -0.0993 7 C1 -0.3156 1.6405 -1.3195 C.3 1 noname 0.1100 8 C2 -0.6207 3.1416 -1.3017 C.3 1 noname -0.0338 9 C3 1.1696 1.4481 -1.0276 C.2 1 noname 0.1585 10 C4 -1.0230 0.8789 -0.1801 C.2 1 noname 0.1207 11 C5 2.2505 -0.5294 0.1288 C.2 1 noname 0.0277 12 C6 -0.1638 -0.7125 1.4258 C.2 1 noname -0.0406 13 C7 -2.1063 3.3635 -1.5922 C.3 1 noname -0.0549 14 C8 1.9832 -1.5052 1.1619 C.2 1 noname 0.0215 15 C9 3.4986 -0.5617 -0.5701 C.2 1 noname -0.0206 16 C10 -2.4111 4.8628 -1.5743 C.3 1 noname -0.0653 17 C11 2.9289 -2.5164 1.4998 C.2 1 noname -0.0097 18 C12 4.4407 -1.5735 -0.2314 C.2 1 noname -0.0438 19 C13 4.1583 -2.5333 0.7883 C.2 1 noname -0.0515 20 C14 -1.2781 0.1624 3.1371 C.3 1 noname -0.0063 21 C15 -1.5336 -2.0501 2.5528 C.3 1 noname -0.0063 22 C16 5.7170 -1.6315 -0.9381 C.3 1 noname -0.0008 23 H1 -0.5698 1.1997 -2.2938 H 1 noname 0.0495 24 H2 -0.3772 3.5502 -0.3209 H 1 noname 0.0279 25 H3 -0.0228 3.6429 -2.0628 H 1 noname 0.0279 26 H4 -2.7042 2.8622 -0.8311 H 1 noname 0.0264 27 H5 -2.3498 2.9549 -2.5729 H 1 noname 0.0264 28 H6 3.7086 0.1249 -1.2947 H 1 noname 0.0643 29 H7 -3.4695 5.0209 -1.7813 H 1 noname 0.0230 30 H8 -2.1676 5.2714 -0.5936 H 1 noname 0.0230 31 H9 -1.8132 5.3641 -2.3354 H 1 noname 0.0230 32 H10 2.7300 -3.2036 2.2269 H 1 noname 0.0645 33 H11 4.8539 -3.2456 1.0101 H 1 noname 0.0626 34 H12 -2.2310 0.1329 3.6654 H 1 noname 0.0399 35 H13 -1.1045 1.1690 2.7567 H 1 noname 0.0399 36 H14 -0.4747 -0.1110 3.8212 H 1 noname 0.0399 37 H15 -2.4865 -2.0795 3.0811 H 1 noname 0.0399 38 H16 -1.5575 -2.7538 1.7208 H 1 noname 0.0399 39 H17 -0.7302 -2.3235 3.2369 H 1 noname 0.0399 40 H18 5.8103 -2.5938 -1.4414 H 1 noname 0.0279 41 H19 5.7607 -0.8300 -1.6755 H 1 noname 0.0279 42 H20 6.5328 -1.5139 -0.2249 H 1 noname 0.0279 @BOND 1 1 9 2 2 2 10 2 3 3 4 1 4 3 9 1 5 3 11 1 6 4 10 1 7 4 12 1 8 5 12 2 9 5 14 1 10 6 12 1 11 6 20 1 12 6 21 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 23 1 17 8 13 1 18 8 24 1 19 8 25 1 20 11 14 2 21 11 15 1 22 13 16 1 23 13 26 1 24 13 27 1 25 14 17 1 26 15 18 2 27 15 28 1 28 16 29 1 29 16 30 1 30 16 31 1 31 17 19 2 32 17 32 1 33 18 19 1 34 18 22 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1