@MOLECULE DB07248 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7534 -0.1254 0.1716 O.3 1 noname -0.2612 2 C1 -5.9687 0.2835 -1.0968 C.2 1 noname 0.0280 3 C2 -4.8692 -1.2365 0.1671 C.3 1 noname 0.0425 4 C3 -7.0194 -0.2536 -1.8314 C.2 1 noname 0.0330 5 C4 -5.1396 1.2417 -1.6683 C.2 1 noname 0.0330 6 O2 -7.8246 -1.1842 -1.2764 O.3 1 noname -0.2648 7 C5 -7.2410 0.1674 -3.1374 C.2 1 noname -0.0277 8 O3 -4.1191 1.7634 -0.9549 O.3 1 noname -0.2648 9 C6 -5.3612 1.6627 -2.9743 C.2 1 noname -0.0277 10 C7 -8.9157 -0.5428 -0.6326 C.3 1 noname 0.0424 11 C8 -6.4119 1.1256 -3.7089 C.2 1 noname -0.0234 12 C9 -4.5700 2.9140 -0.2555 C.3 1 noname 0.0424 13 N1 -6.6255 1.5315 -4.9680 N.3 1 noname 0.0309 14 C10 -5.7103 2.4514 -5.3021 C.2 1 noname 0.0832 15 N2 -5.9257 3.7757 -5.0902 N.2 1 noname -0.2221 16 N3 -4.5164 2.0981 -5.8722 N.2 1 noname -0.2571 17 C11 -4.9730 4.7229 -5.4313 C.2 1 noname 0.0815 18 C12 -3.5297 2.9834 -6.2545 C.2 1 noname 0.0164 19 N4 -4.9881 6.0675 -5.2688 N.3 1 noname 0.0018 20 C13 -3.7600 4.3582 -6.0301 C.2 1 noname -0.0216 21 C14 -5.9919 6.8091 -4.6607 C.2 1 noname 0.0346 22 C15 -3.8270 6.5426 -5.7957 C.2 1 noname -0.0908 23 C16 -3.0153 5.5067 -6.2809 C.2 1 noname -0.0269 24 N5 -5.8872 8.1889 -4.5335 N.2 1 noname -0.2545 25 C17 -7.1805 6.2102 -4.1257 C.2 1 noname -0.0230 26 C18 -6.8027 9.0463 -3.9565 C.2 1 noname -0.0056 27 C19 -8.1692 7.0285 -3.5174 C.2 1 noname -0.0431 28 C20 -7.9746 8.4332 -3.4392 C.2 1 noname -0.0547 29 H1 -4.6410 -1.5233 1.1937 H 1 noname 0.0535 30 H2 -5.3404 -2.0737 -0.3478 H 1 noname 0.0535 31 H3 -3.9476 -0.9654 -0.3478 H 1 noname 0.0535 32 H4 -8.0649 -0.2538 -3.7135 H 1 noname 0.0668 33 H5 -4.7110 2.4141 -3.4225 H 1 noname 0.0668 34 H6 -8.7932 -0.6148 0.4481 H 1 noname 0.0535 35 H7 -8.9447 0.5066 -0.9258 H 1 noname 0.0535 36 H8 -9.8468 -1.0278 -0.9258 H 1 noname 0.0535 37 H9 -4.5007 2.7372 0.8178 H 1 noname 0.0535 38 H10 -3.9491 3.7688 -0.5238 H 1 noname 0.0535 39 H11 -5.6064 3.1193 -0.5238 H 1 noname 0.0535 40 H12 -7.3624 1.1959 -5.5717 H 1 noname 0.1373 41 H13 -2.6118 2.6143 -6.7121 H 1 noname 0.0848 42 H14 -3.5815 7.6042 -5.8250 H 1 noname 0.0796 43 H15 -2.0320 5.5778 -6.7459 H 1 noname 0.0644 44 H16 -7.3325 5.1323 -4.1816 H 1 noname 0.0659 45 H17 -6.6156 10.1192 -3.9128 H 1 noname 0.0839 46 H18 -9.0755 6.5794 -3.1113 H 1 noname 0.0624 47 H19 -8.7402 9.0533 -2.9729 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 23 2 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 3 29 1 33 3 30 1 34 3 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 18 41 1 45 22 42 1 46 23 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1