@MOLECULE DB03257 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5082 -0.8981 -1.1988 O.2 1 noname -0.2524 2 C1 -0.3774 -0.4509 -1.4882 C.2 1 noname 0.1420 3 O2 0.1191 -0.6243 -2.7316 O.3 1 noname -0.2080 4 C2 0.4468 0.2957 -0.4298 C.3 1 noname 0.0758 5 C3 -0.2510 -1.7656 -3.4911 C.3 1 noname 0.0453 6 C4 1.7837 -0.4070 -0.1667 C.3 1 noname 0.0867 7 C5 0.9525 1.6564 -0.9008 C.3 1 noname -0.0022 8 O3 2.4994 0.5667 0.6147 O.3 1 noname -0.3619 9 C6 1.5436 -1.6609 0.6766 C.3 1 noname 0.0413 10 C7 2.1765 1.8377 0.0100 C.3 1 noname 0.1442 11 N1 2.7732 -2.3071 0.9185 N.3 1 noname -0.0774 12 C8 0.9048 -1.2647 2.0092 C.3 1 noname -0.0324 13 C9 3.3103 2.3006 -0.7848 C.2 1 noname 0.1500 14 C10 3.2196 -3.2390 0.0653 C.2 1 noname 0.0372 15 C11 0.6646 -2.5185 2.8524 C.3 1 noname -0.0455 16 O4 3.8537 3.3949 -0.5206 O.2 1 noname -0.2451 17 O5 3.7719 1.5467 -1.8052 O.3 1 noname -0.2105 18 O6 4.3097 -3.8119 0.2798 O.2 1 noname -0.2976 19 C12 2.4328 -3.5851 -1.1149 C.3 1 noname 0.0095 20 C13 0.0258 -2.1223 4.1850 C.3 1 noname -0.0627 21 C14 -0.2709 -3.4673 2.1005 C.3 1 noname -0.0627 22 H1 -0.2352 0.3549 0.4184 H 1 noname 0.0437 23 H2 -0.5153 -2.5805 -2.8171 H 1 noname 0.0536 24 H3 -1.1075 -1.5216 -4.1196 H 1 noname 0.0536 25 H4 0.5856 -2.0708 -4.1196 H 1 noname 0.0536 26 H5 2.3474 -0.6835 -1.0577 H 1 noname 0.0628 27 H6 1.2950 1.5604 -1.9311 H 1 noname 0.0308 28 H7 0.2093 2.4104 -0.6415 H 1 noname 0.0308 29 H8 0.9375 -2.3931 0.1431 H 1 noname 0.0496 30 H9 2.0072 2.5575 0.8109 H 1 noname 0.0713 31 H10 3.3479 -2.0976 1.7222 H 1 noname 0.1313 32 H11 1.6393 -0.6621 2.5434 H 1 noname 0.0286 33 H12 -0.0758 -0.8492 1.7768 H 1 noname 0.0286 34 H13 1.6152 -3.0181 3.0395 H 1 noname 0.0297 35 H14 3.6730 0.6172 -1.5866 H 1 noname 0.2214 36 H15 2.3722 -4.6696 -1.2059 H 1 noname 0.0324 37 H16 1.4290 -3.1720 -1.0163 H 1 noname 0.0324 38 H17 2.9100 -3.1720 -2.0036 H 1 noname 0.0324 39 H18 -0.2409 -3.0208 4.7414 H 1 noname 0.0233 40 H19 0.7342 -1.5319 4.7662 H 1 noname 0.0233 41 H20 -0.8709 -1.5319 3.9968 H 1 noname 0.0233 42 H21 -0.8477 -4.0523 2.8169 H 1 noname 0.0233 43 H22 -0.9495 -2.8880 1.4744 H 1 noname 0.0233 44 H23 0.3179 -4.1377 1.4744 H 1 noname 0.0233 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 20 1 21 15 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 9 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 15 34 1 35 17 35 1 36 19 36 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1 @SUBSTRUCTURE 1 noname 1