@MOLECULE DB01531 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0103 -1.1842 2.3221 O.3 1 noname -0.2613 2 C1 1.2260 -1.7826 2.3667 C.2 1 noname 0.0237 3 C2 -0.1668 -0.7076 0.9541 C.3 1 noname 0.0745 4 C3 1.9456 -2.2800 3.4843 C.2 1 noname 0.0175 5 C4 1.8448 -1.7550 1.1163 C.2 1 noname -0.0155 6 C5 0.8666 -1.4729 0.0598 C.3 1 noname 0.0532 7 C6 -0.0445 0.8525 0.8824 C.3 1 noname -0.0253 8 O2 1.3238 -2.4465 4.6709 O.3 1 noname -0.2767 9 C7 3.3201 -2.6014 3.3500 C.2 1 noname -0.0293 10 C8 3.2331 -2.0121 0.9467 C.2 1 noname -0.0568 11 C9 1.5411 -0.7484 -1.1685 C.3 1 noname -0.0130 12 C10 0.2124 -2.7866 -0.4978 C.3 1 noname -0.0277 13 C11 0.3416 1.3823 -0.5285 C.3 1 noname -0.0504 14 C12 3.9653 -2.4310 2.0938 C.2 1 noname -0.0643 15 C13 3.8193 -1.9018 -0.4309 C.3 1 noname 0.0160 16 C14 2.7829 -1.6262 -1.5885 C.3 1 noname 0.0171 17 C15 1.6921 0.7892 -1.0176 C.3 1 noname -0.0479 18 C16 1.2225 -3.6880 -1.2813 C.3 1 noname -0.0008 19 N1 2.1714 -2.8909 -2.1384 N.3 1 noname -0.3026 20 C17 3.2300 -3.7669 -2.6379 C.3 1 noname -0.0130 21 H1 -1.1821 -0.9537 0.6432 H 1 noname 0.0618 22 H2 -1.0428 1.2421 1.0819 H 1 noname 0.0293 23 H3 0.7856 1.1197 1.5363 H 1 noname 0.0293 24 H4 1.2282 -3.3841 4.8533 H 1 noname 0.2183 25 H5 3.8777 -2.9775 4.2077 H 1 noname 0.0651 26 H6 0.8886 -0.6897 -2.0396 H 1 noname 0.0329 27 H7 -0.0922 -3.3658 0.3739 H 1 noname 0.0290 28 H8 -0.5320 -2.4672 -1.2271 H 1 noname 0.0290 29 H9 -0.4206 1.0115 -1.2138 H 1 noname 0.0267 30 H10 0.5010 2.4551 -0.4194 H 1 noname 0.0267 31 H11 5.0348 -2.6239 2.0091 H 1 noname 0.0626 32 H12 4.4678 -1.0271 -0.3820 H 1 noname 0.0332 33 H13 4.2454 -2.8860 -0.6254 H 1 noname 0.0332 34 H14 3.3886 -1.1352 -2.3502 H 1 noname 0.0473 35 H15 2.4193 0.9594 -0.2237 H 1 noname 0.0270 36 H16 1.8712 1.1891 -2.0156 H 1 noname 0.0270 37 H17 1.8488 -4.1790 -0.5365 H 1 noname 0.0430 38 H18 0.6353 -4.2853 -1.9788 H 1 noname 0.0430 39 H19 3.7635 -4.2084 -1.7962 H 1 noname 0.0394 40 H20 2.7904 -4.5583 -3.2450 H 1 noname 0.0394 41 H21 3.9252 -3.1870 -3.2450 H 1 noname 0.0394 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 9 14 2 15 10 15 1 16 10 14 1 17 11 16 1 18 11 17 1 19 12 18 1 20 13 17 1 21 15 16 1 22 16 19 1 23 18 19 1 24 19 20 1 25 3 21 1 26 7 22 1 27 7 23 1 28 8 24 1 29 9 25 1 30 11 26 1 31 12 27 1 32 12 28 1 33 13 29 1 34 13 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 16 34 1 39 17 35 1 40 17 36 1 41 18 37 1 42 18 38 1 43 20 39 1 44 20 40 1 45 20 41 1 @SUBSTRUCTURE 1 noname 1