@MOLECULE DB01228 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4356 -5.2436 0.3558 O.2 1 noname -0.2779 2 C1 -4.2502 -5.0612 0.7081 C.2 1 noname 0.0816 3 N1 -3.8297 -3.7867 1.1944 N.3 1 noname -0.1402 4 C2 -3.2746 -6.1555 0.6264 C.2 1 noname -0.0225 5 C3 -4.5554 -2.6259 1.3688 C.2 1 noname -0.0273 6 C4 -2.3041 -6.4654 1.6479 C.2 1 noname -0.0015 7 C5 -3.4532 -6.9938 -0.5232 C.2 1 noname -0.0015 8 C6 -3.9235 -1.5227 2.0481 C.2 1 noname -0.0325 9 C7 -5.9021 -2.4681 0.8896 C.2 1 noname -0.0379 10 C8 -1.5147 -7.6517 1.5155 C.2 1 noname -0.0148 11 C9 -2.6774 -8.1767 -0.6550 C.2 1 noname -0.0148 12 C10 -4.5838 -0.2787 2.2351 C.2 1 noname -0.0585 13 C11 -2.5408 -1.6183 2.5557 C.3 1 noname 0.0139 14 C12 -6.5745 -1.2277 1.0865 C.2 1 noname -0.0629 15 C13 -1.7226 -8.4906 0.3731 C.2 1 noname 0.0210 16 C14 -5.9180 -0.1531 1.7450 C.2 1 noname -0.0635 17 C15 -2.4291 -2.2155 3.9767 C.3 1 noname -0.0334 18 O2 -0.9931 -9.6206 0.2572 O.3 1 noname -0.2748 19 C16 -0.9928 -2.0659 4.5651 C.3 1 noname 0.0096 20 C17 -1.6795 -10.6935 0.8850 C.3 1 noname 0.0423 21 N2 -0.9933 -2.7675 5.8927 N.3 1 noname -0.3033 22 C18 -0.4728 -0.5740 4.5850 C.3 1 noname -0.0375 23 C19 -0.1449 -2.2511 7.0044 C.3 1 noname -0.0018 24 C20 -0.7212 -4.1899 5.6923 C.3 1 noname -0.0130 25 C21 -0.6638 0.1109 5.9621 C.3 1 noname -0.0506 26 C22 -0.0845 -0.7099 7.1421 C.3 1 noname -0.0403 27 H1 -2.8595 -3.6904 1.4584 H 1 noname 0.1374 28 H2 -2.1690 -5.8112 2.5092 H 1 noname 0.0631 29 H3 -4.1769 -6.7323 -1.2951 H 1 noname 0.0631 30 H4 -6.4112 -3.2855 0.3790 H 1 noname 0.0639 31 H5 -0.7708 -7.9107 2.2690 H 1 noname 0.0650 32 H6 -2.8111 -8.8254 -1.5207 H 1 noname 0.0650 33 H7 -4.0844 0.5501 2.7368 H 1 noname 0.0626 34 H8 -2.0435 -2.3172 1.8832 H 1 noname 0.0317 35 H9 -2.1953 -0.5867 2.6225 H 1 noname 0.0317 36 H10 -7.5972 -1.1002 0.7314 H 1 noname 0.0623 37 H11 -6.4500 0.7890 1.8772 H 1 noname 0.0622 38 H12 -3.0839 -1.6151 4.6082 H 1 noname 0.0286 39 H13 -2.6071 -3.2854 3.8687 H 1 noname 0.0286 40 H14 -0.2535 -2.5826 3.9531 H 1 noname 0.0467 41 H15 -1.6103 -10.5854 1.9674 H 1 noname 0.0535 42 H16 -2.7272 -10.6798 0.5847 H 1 noname 0.0535 43 H17 -1.2278 -11.6390 0.5847 H 1 noname 0.0535 44 H18 0.6045 -0.6211 4.4259 H 1 noname 0.0282 45 H19 -1.1026 -0.0190 3.8897 H 1 noname 0.0282 46 H20 -0.6248 -2.6187 7.9115 H 1 noname 0.0430 47 H21 0.8655 -2.5737 6.7534 H 1 noname 0.0430 48 H22 -0.6271 -4.6817 6.6605 H 1 noname 0.0394 49 H23 -1.5410 -4.6414 5.1335 H 1 noname 0.0394 50 H24 0.2073 -4.3070 5.1335 H 1 noname 0.0394 51 H25 -0.0804 1.0308 5.9225 H 1 noname 0.0267 52 H26 -1.7402 0.1549 6.1280 H 1 noname 0.0267 53 H27 -0.7192 -0.4731 7.9960 H 1 noname 0.0279 54 H28 0.9775 -0.4657 7.1682 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 11 15 1 16 12 16 2 17 13 17 1 18 14 16 1 19 15 18 1 20 19 17 1 21 18 20 1 22 19 21 1 23 19 22 1 24 21 23 1 25 21 24 1 26 22 25 1 27 23 26 1 28 25 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1