@MOLECULE DB00934 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 -1.0686 -2.4568 4.4367 N.3 1 noname -0.3197 2 C1 -0.0293 -2.9029 3.5102 C.3 1 noname -0.0051 3 C2 -1.2055 -3.4289 5.5201 C.3 1 noname -0.0164 4 C3 0.1140 -1.8855 2.3764 C.3 1 noname -0.0395 5 C4 1.2016 -2.3523 1.4068 C.3 1 noname -0.0382 6 C5 1.3467 -1.3217 0.2583 C.3 1 noname 0.0473 7 C6 1.7334 0.1144 0.6527 C.2 1 noname -0.0486 8 C7 0.1827 -1.0898 -0.7265 C.2 1 noname -0.0486 9 C8 2.5946 -1.8345 -0.5811 C.3 1 noname -0.0385 10 C9 2.0394 0.9896 -0.4810 C.2 1 noname -0.0485 11 C10 1.8478 0.6411 1.9744 C.2 1 noname -0.0567 12 C11 0.5173 -0.2005 -1.8297 C.2 1 noname -0.0485 13 C12 -1.1644 -1.5550 -0.6049 C.2 1 noname -0.0567 14 C13 2.9382 -0.8843 -1.7908 C.3 1 noname -0.0411 15 C14 2.4530 2.3419 -0.3269 C.2 1 noname -0.0579 16 C15 1.9230 0.3224 -1.8188 C.3 1 noname 0.0436 17 C16 2.2990 1.9801 2.1370 C.2 1 noname -0.0642 18 C17 -0.4528 0.2456 -2.7804 C.2 1 noname -0.0579 19 C18 -2.1338 -1.1034 -1.5555 C.2 1 noname -0.0642 20 C19 2.5935 2.8087 1.0095 C.2 1 noname -0.0639 21 C20 -1.7907 -0.2133 -2.6187 C.2 1 noname -0.0639 22 H1 -1.6084 -1.6084 4.3429 H 1 noname 0.1218 23 H2 0.9014 -2.8963 4.0774 H 1 noname 0.0427 24 H3 -0.3951 -3.8323 3.0737 H 1 noname 0.0427 25 H4 -1.1539 -4.4381 5.1115 H 1 noname 0.0391 26 H5 -0.3994 -3.2867 6.2399 H 1 noname 0.0391 27 H6 -2.1654 -3.2867 6.0167 H 1 noname 0.0391 28 H7 -0.8256 -1.8957 1.8240 H 1 noname 0.0280 29 H8 0.4709 -0.9597 2.8276 H 1 noname 0.0280 30 H9 2.1386 -2.3433 1.9635 H 1 noname 0.0279 31 H10 0.8421 -3.2792 0.9598 H 1 noname 0.0279 32 H11 3.4530 -1.7896 0.0892 H 1 noname 0.0279 33 H12 2.2963 -2.7858 -1.0218 H 1 noname 0.0279 34 H13 1.5954 0.0325 2.8427 H 1 noname 0.0625 35 H14 -1.4462 -2.2393 0.1953 H 1 noname 0.0625 36 H15 3.9229 -0.4625 -1.5891 H 1 noname 0.0276 37 H16 2.7679 -1.4599 -2.7006 H 1 noname 0.0276 38 H17 2.6512 2.9844 -1.1848 H 1 noname 0.0625 39 H18 2.0943 0.9867 -2.6658 H 1 noname 0.0402 40 H19 2.4214 2.3786 3.1441 H 1 noname 0.0622 41 H20 -0.1820 0.9119 -3.5995 H 1 noname 0.0625 42 H21 -3.1643 -1.4476 -1.4671 H 1 noname 0.0622 43 H22 2.9366 3.8302 1.1742 H 1 noname 0.0622 44 H23 -2.5597 0.1201 -3.3156 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 10 16 1 16 11 17 2 17 12 18 1 18 12 16 1 19 13 19 2 20 14 16 1 21 15 20 2 22 17 20 1 23 18 21 2 24 19 21 1 25 1 22 1 26 2 23 1 27 2 24 1 28 3 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 9 32 1 36 9 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 @SUBSTRUCTURE 1 noname 1