@MOLECULE DB03045 59 58 1 SMALL USER_CHARGES @ATOM 1 O1 8.2269 -0.1185 3.0093 O.2 1 noname -0.2521 2 C1 7.6290 -0.3481 1.9359 C.2 1 noname 0.1429 3 O2 6.2824 -0.4423 1.9201 O.3 1 noname -0.2051 4 C2 8.3869 -0.5144 0.6992 C.3 1 noname 0.0479 5 C3 5.6031 -0.7031 0.7007 C.3 1 noname 0.0645 6 C4 9.1830 0.7606 0.4135 C.3 1 noname -0.0508 7 C5 9.3496 -1.6946 0.8458 C.3 1 noname -0.0508 8 C6 7.4226 -0.7836 -0.4577 C.3 1 noname -0.0508 9 C7 4.0961 -0.7600 0.9585 C.3 1 noname 0.0232 10 C8 3.3642 -1.0410 -0.3554 C.3 1 noname 0.1345 11 C9 3.6252 0.5797 1.5282 C.3 1 noname -0.0547 12 C10 3.7918 -1.8755 1.9605 C.3 1 noname -0.0547 13 O3 3.8012 -2.2843 -0.8841 O.3 1 noname -0.3831 14 C11 1.9261 -1.0952 -0.1094 C.2 1 noname 0.0521 15 O4 1.3826 -2.1822 0.1832 O.2 1 noname -0.2866 16 N1 1.1887 0.0202 -0.1973 N.3 1 noname -0.0705 17 C12 -0.2001 -0.0322 0.0402 C.3 1 noname 0.0110 18 C13 -0.7987 1.3663 -0.1234 C.3 1 noname 0.0342 19 C14 -2.2368 1.3120 0.1226 C.2 1 noname 0.0384 20 O5 -2.9246 2.3525 0.0406 O.2 1 noname -0.2964 21 N2 -2.8193 0.1467 0.4362 N.3 1 noname -0.0785 22 C15 -4.2082 0.0943 0.6738 C.3 1 noname 0.0268 23 C16 -4.6144 -1.3421 1.0093 C.3 1 noname 0.0693 24 O6 -6.0131 -1.3949 1.2485 O.3 1 noname -0.2071 25 C17 -6.6000 -2.5689 1.5645 C.2 1 noname 0.1386 26 O7 -7.8312 -2.6154 1.7751 O.2 1 noname -0.2553 27 C18 -5.7966 -3.7842 1.6603 C.3 1 noname 0.0220 28 H1 5.8047 0.1594 0.0654 H 1 noname 0.0579 29 H2 5.9306 -1.6958 0.3920 H 1 noname 0.0579 30 H3 9.4736 1.2261 1.3553 H 1 noname 0.0241 31 H4 10.0761 0.5106 -0.1591 H 1 noname 0.0241 32 H5 8.5663 1.4533 -0.1591 H 1 noname 0.0241 33 H6 9.5159 -1.8985 1.9035 H 1 noname 0.0241 34 H7 8.9196 -2.5755 0.3691 H 1 noname 0.0241 35 H8 10.2989 -1.4504 0.3691 H 1 noname 0.0241 36 H9 7.3093 -1.8591 -0.5936 H 1 noname 0.0241 37 H10 6.4521 -0.3417 -0.2320 H 1 noname 0.0241 38 H11 7.8193 -0.3417 -1.3717 H 1 noname 0.0241 39 H12 3.5634 -0.2886 -1.1185 H 1 noname 0.0704 40 H13 3.6402 0.5368 2.6172 H 1 noname 0.0238 41 H14 4.2895 1.3734 1.1866 H 1 noname 0.0238 42 H15 2.6103 0.7832 1.1866 H 1 noname 0.0238 43 H16 3.8966 -1.4911 2.9750 H 1 noname 0.0238 44 H17 2.7724 -2.2308 1.8101 H 1 noname 0.0238 45 H18 4.4896 -2.6992 1.8101 H 1 noname 0.0238 46 H19 4.0115 -2.8824 -0.1633 H 1 noname 0.2111 47 H20 1.6668 0.8772 -0.4361 H 1 noname 0.1310 48 H21 -0.6037 -0.6688 -0.7472 H 1 noname 0.0438 49 H22 -0.3033 -0.3258 1.0849 H 1 noname 0.0438 50 H23 -0.3836 1.9962 0.6634 H 1 noname 0.0374 51 H24 -0.6840 1.6532 -1.1687 H 1 noname 0.0374 52 H25 -2.2277 -0.6699 0.4921 H 1 noname 0.1310 53 H26 -4.3730 0.7094 1.5584 H 1 noname 0.0457 54 H27 -4.6734 0.3665 -0.2737 H 1 noname 0.0457 55 H28 -4.4474 -1.9557 0.1240 H 1 noname 0.0586 56 H29 -4.1470 -1.6128 1.9561 H 1 noname 0.0586 57 H30 -5.6339 -4.0304 2.7096 H 1 noname 0.0336 58 H31 -6.3205 -4.6055 1.1714 H 1 noname 0.0336 59 H32 -4.8357 -3.6240 1.1714 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 9 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 14 15 2 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 2 26 25 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 7 35 1 35 8 36 1 36 8 37 1 37 8 38 1 38 10 39 1 39 11 40 1 40 11 41 1 41 11 42 1 42 12 43 1 43 12 44 1 44 12 45 1 45 13 46 1 46 16 47 1 47 17 48 1 48 17 49 1 49 18 50 1 50 18 51 1 51 21 52 1 52 22 53 1 53 22 54 1 54 23 55 1 55 23 56 1 56 27 57 1 57 27 58 1 58 27 59 1 @SUBSTRUCTURE 1 noname 1