@MOLECULE DB02511 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 8.6657 8.8729 -4.6515 O.2 1 noname -0.2495 2 C1 9.5003 8.0528 -4.2118 C.2 1 noname 0.1439 3 O2 10.7694 8.4448 -3.9707 O.3 1 noname -0.2139 4 C2 9.0825 6.6013 -3.9463 C.3 1 noname 0.0954 5 N1 9.9075 5.7245 -4.7810 N.3 1 noname -0.3191 6 C3 9.2045 6.2935 -2.4325 C.3 1 noname -0.0004 7 C4 8.8047 4.9172 -2.0658 C.2 1 noname -0.0379 8 C5 9.7375 3.8392 -2.1321 C.2 1 noname -0.0141 9 C6 7.4507 4.6848 -1.6623 C.2 1 noname -0.0366 10 O3 11.0450 4.0344 -2.4772 O.3 1 noname -0.2870 11 C7 9.3517 2.5182 -1.8490 C.2 1 noname -0.0051 12 C8 7.0414 3.3597 -1.3720 C.2 1 noname -0.0159 13 C9 8.0102 2.2947 -1.4855 C.2 1 noname 0.0043 14 N2 5.6811 3.2848 -1.0272 N.3 1 noname -0.0266 15 O4 7.7867 0.9952 -1.2651 O.3 1 noname -0.2811 16 C10 4.8053 2.2908 -0.7771 C.2 1 noname -0.0639 17 C11 5.2676 1.0372 -0.6569 C.2 1 noname 0.0324 18 C12 3.3806 2.5579 -0.6253 C.3 1 noname 0.0886 19 C13 4.6859 -0.1559 -0.4398 C.2 1 noname 0.0947 20 O5 2.8448 1.8585 0.5034 O.3 1 noname -0.2705 21 O6 3.6812 -0.5761 -0.9830 O.2 1 noname -0.3053 22 C14 1.5466 1.3578 0.5224 C.2 1 noname 0.0049 23 C15 0.7263 1.0047 -0.6014 C.2 1 noname -0.0164 24 C16 1.0991 1.1601 1.8643 C.2 1 noname -0.0251 25 C17 -0.6041 0.5419 -0.3540 C.2 1 noname -0.0327 26 C18 -0.2135 0.7036 2.1365 C.2 1 noname -0.0376 27 C19 -1.0652 0.4597 1.0234 C.2 1 noname -0.0497 28 C20 -1.5117 0.2223 -1.4162 C.2 1 noname -0.0455 29 C21 -2.4314 0.1812 1.3336 C.2 1 noname -0.0501 30 C22 -2.8746 -0.0672 -1.0778 C.2 1 noname -0.0567 31 C23 -3.3330 -0.0567 0.2680 C.2 1 noname -0.0572 32 H1 10.9158 8.4900 -3.0230 H 1 noname 0.2213 33 H2 8.0572 6.4007 -4.2571 H 1 noname 0.0575 34 H3 9.5549 4.8228 -5.0688 H 1 noname 0.1191 35 H4 10.8290 6.0216 -5.0688 H 1 noname 0.1191 36 H5 10.2644 6.3532 -2.1851 H 1 noname 0.0338 37 H6 8.4888 6.9388 -1.9230 H 1 noname 0.0338 38 H7 6.7399 5.5068 -1.5772 H 1 noname 0.0644 39 H8 11.5773 4.1138 -1.6822 H 1 noname 0.2182 40 H9 10.0665 1.6975 -1.9092 H 1 noname 0.0678 41 H10 5.2121 4.1746 -0.9354 H 1 noname 0.1340 42 H11 7.7585 0.8312 -0.3196 H 1 noname 0.2182 43 H12 6.3512 0.9743 -0.7575 H 1 noname 0.0671 44 H13 3.2820 3.6195 -0.3986 H 1 noname 0.0633 45 H14 2.8871 2.1399 -1.5028 H 1 noname 0.0633 46 H15 5.0821 -0.8798 0.2723 H 1 noname 0.1091 47 H16 1.1052 1.0862 -1.6202 H 1 noname 0.0656 48 H17 1.7726 1.3616 2.6972 H 1 noname 0.0650 49 H18 -0.5541 0.5465 3.1599 H 1 noname 0.0630 50 H19 -1.1747 0.2000 -2.4526 H 1 noname 0.0629 51 H20 -2.7800 0.1508 2.3659 H 1 noname 0.0629 52 H21 -3.5856 -0.3031 -1.8697 H 1 noname 0.0622 53 H22 -4.3866 -0.2328 0.4851 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 11 13 2 13 12 14 1 14 12 13 1 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 1 23 22 23 2 24 22 24 1 25 23 25 1 26 24 26 2 27 25 27 1 28 25 28 2 29 26 27 1 30 27 29 2 31 28 30 1 32 29 31 1 33 30 31 2 34 3 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 14 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 23 47 1 50 24 48 1 51 26 49 1 52 28 50 1 53 29 51 1 54 30 52 1 55 31 53 1 @SUBSTRUCTURE 1 noname 1