@MOLECULE 50396322 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 6.2668 3.8426 -1.2063 O.2 1 noname -0.2760 2 C1 5.6798 2.7894 -1.5362 C.2 1 noname 0.1334 3 N1 4.7548 2.2561 -0.7266 N.3 1 noname -0.1117 4 C2 6.0022 2.1404 -2.8037 C.3 1 noname 0.0099 5 C3 4.1256 1.1271 -1.0802 C.2 1 noname 0.0560 6 N2 4.7639 0.2002 -1.8652 N.2 1 noname -0.2156 7 C4 2.7995 0.8865 -0.6451 C.2 1 noname 0.0285 8 C5 4.2126 -0.9718 -2.3041 C.2 1 noname 0.0673 9 C6 2.2333 -0.3577 -1.0631 C.2 1 noname 0.0469 10 N3 2.9321 -1.2129 -1.8856 N.2 1 noname -0.2242 11 C7 4.9408 -1.9028 -3.1613 C.3 1 noname 0.0678 12 C8 0.9291 -0.7321 -0.6385 C.2 1 noname -0.0747 13 N4 0.2913 -0.3502 0.4858 N.3 1 noname -0.0697 14 C9 -0.0247 -1.5396 -1.2847 C.2 1 noname 0.0701 15 N5 0.7472 0.3624 1.5109 N.2 1 noname -0.2709 16 C10 -0.9852 -0.8334 0.4528 C.2 1 noname 0.0387 17 N6 -1.1910 -1.5717 -0.6229 N.2 1 noname -0.1872 18 N7 0.0156 -2.0865 -2.5257 N.3 1 noname 0.0254 19 C11 -0.0366 0.6351 2.6113 C.2 1 noname 0.0197 20 C12 -1.8791 -0.5762 1.5127 C.2 1 noname 0.0259 21 C13 -0.4623 -1.4033 -3.5980 C.2 1 noname -0.0431 22 C14 -1.3779 0.1598 2.6157 C.2 1 noname 0.0299 23 N8 -0.5187 -1.9136 -4.8329 N.3 1 noname -0.0211 24 C15 -0.9326 -0.0888 -3.6810 C.2 1 noname -0.0077 25 N9 -0.9730 -1.0339 -5.6467 N.2 1 noname -0.3307 26 C16 -1.2429 0.1146 -5.0080 C.2 1 noname 0.0107 27 H1 4.5318 2.7051 0.1502 H 1 noname 0.1386 28 H2 5.9698 1.0583 -2.6763 H 1 noname 0.0324 29 H3 5.2762 2.4391 -3.5598 H 1 noname 0.0324 30 H4 7.0012 2.4391 -3.1211 H 1 noname 0.0324 31 H5 2.2548 1.6059 -0.0337 H 1 noname 0.0679 32 H6 5.4937 -2.6097 -2.5426 H 1 noname 0.0312 33 H7 4.2351 -2.4451 -3.7905 H 1 noname 0.0312 34 H8 5.6372 -1.3485 -3.7905 H 1 noname 0.0312 35 H9 0.4046 -3.0099 -2.6525 H 1 noname 0.1371 36 H10 0.3855 1.2015 3.4414 H 1 noname 0.0856 37 H11 -2.9097 -0.9298 1.4809 H 1 noname 0.0660 38 H12 -2.0253 0.3608 3.4692 H 1 noname 0.0640 39 H13 -0.2518 -2.8459 -5.1154 H 1 noname 0.1765 40 H14 -1.0366 0.6339 -2.8717 H 1 noname 0.0670 41 H15 -1.6322 1.0218 -5.4699 H 1 noname 0.0857 @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 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 17 2 22 18 21 1 23 19 22 1 24 20 22 2 25 21 23 1 26 21 24 2 27 23 25 1 28 24 26 1 29 25 26 2 30 3 27 1 31 4 28 1 32 4 29 1 33 4 30 1 34 7 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1