@MOLECULE DB04098 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 -7.0313 6.1544 -0.7927 O.2 1 noname -0.2572 2 C1 -6.1324 5.3683 -0.4230 C.2 1 noname 0.0951 3 O2 -4.8126 5.4099 -0.9841 O.3 1 noname -0.2035 4 C2 -6.3703 4.3460 0.6147 C.2 1 noname 0.0281 5 C3 -4.7326 6.5839 -1.8184 C.3 1 noname 0.0846 6 C4 -5.3312 3.6538 1.3448 C.2 1 noname 0.0192 7 C5 -7.7562 4.1039 0.8228 C.2 1 noname 0.0192 8 C6 -4.3795 7.9004 -1.0189 C.3 1 noname 0.0537 9 C7 -3.7700 6.3009 -3.0015 C.3 1 noname -0.0233 10 C8 -5.7262 2.6673 2.2965 C.2 1 noname 0.0604 11 C9 -8.1388 3.0973 1.7481 C.2 1 noname 0.0604 12 N1 -3.0788 7.8084 -0.3471 N.3 1 noname -0.0733 13 C10 -4.4809 9.2144 -1.8262 C.3 1 noname 0.0136 14 C11 -4.1046 7.1331 -4.2693 C.3 1 noname -0.0381 15 O3 -4.8001 2.0099 3.0263 O.3 1 noname -0.2755 16 C12 -7.1281 2.3830 2.4673 C.2 1 noname 0.0530 17 O4 -9.4441 2.8163 1.9478 O.3 1 noname -0.2755 18 C13 -3.0030 7.9274 0.9854 C.2 1 noname 0.0096 19 N2 -3.5422 9.3135 -2.9680 N.3 1 noname -0.3150 20 C14 -4.1048 8.6902 -4.1878 C.3 1 noname -0.0046 21 C15 -7.5627 1.2497 3.3262 C.2 1 noname 0.1031 22 O5 -4.0407 8.1167 1.6560 O.2 1 noname -0.2963 23 C16 -1.7704 7.8402 1.6220 C.2 1 noname -0.0244 24 O6 -7.1298 0.1035 3.0787 O.2 1 noname -0.2873 25 C17 -8.4924 1.4339 4.4664 C.2 1 noname 0.0562 26 C18 -1.6917 7.9636 3.0043 C.2 1 noname -0.0079 27 C19 -0.6164 7.6296 0.8763 C.2 1 noname -0.0079 28 C20 -9.8063 2.0218 4.3262 C.2 1 noname 0.0517 29 C21 -8.0435 0.9335 5.7329 C.2 1 noname 0.0411 30 C22 -0.4591 7.8764 3.6408 C.2 1 noname -0.0175 31 C23 0.6162 7.5424 1.5128 C.2 1 noname -0.0175 32 O7 -10.2319 2.4395 3.1150 O.3 1 noname -0.2772 33 C24 -10.6515 2.1608 5.4632 C.2 1 noname 0.0017 34 C25 -6.7945 0.3336 5.8432 C.2 1 noname 0.0947 35 C26 -8.8849 1.0540 6.8806 C.2 1 noname -0.0086 36 C27 0.6948 7.6658 2.8951 C.2 1 noname 0.0141 37 C28 -10.1680 1.6748 6.7278 C.2 1 noname -0.0188 38 O8 -6.4057 -0.1017 6.9485 O.2 1 noname -0.2580 39 O9 -6.0014 0.2212 4.7565 O.3 1 noname -0.2180 40 O10 1.8920 7.5811 3.5133 O.3 1 noname -0.2838 41 H1 -5.7508 6.6997 -2.1899 H 1 noname 0.0627 42 H2 -4.2754 3.8705 1.1817 H 1 noname 0.0658 43 H3 -8.5099 4.6782 0.2840 H 1 noname 0.0658 44 H4 -5.1087 7.9819 -0.2128 H 1 noname 0.0510 45 H5 -2.7853 6.6342 -2.6738 H 1 noname 0.0294 46 H6 -3.9291 5.2579 -3.2753 H 1 noname 0.0294 47 H7 -2.1999 7.6570 -0.8213 H 1 noname 0.1318 48 H8 -5.4724 9.2231 -2.2790 H 1 noname 0.0445 49 H9 -4.1833 10.0161 -1.1504 H 1 noname 0.0445 50 H10 -3.3062 6.8934 -4.9717 H 1 noname 0.0280 51 H11 -5.1354 6.8687 -4.5051 H 1 noname 0.0280 52 H12 -4.9795 2.1373 3.9608 H 1 noname 0.2182 53 H13 -9.6226 2.7778 2.8902 H 1 noname 0.2182 54 H14 -2.6331 9.7510 -2.9209 H 1 noname 0.1222 55 H15 -3.4467 9.0343 -4.9856 H 1 noname 0.0427 56 H16 -5.1522 8.9917 -4.1771 H 1 noname 0.0427 57 H17 -2.5967 8.1287 3.5890 H 1 noname 0.0631 58 H18 -0.6780 7.5328 -0.2077 H 1 noname 0.0631 59 H19 -0.3975 7.9731 4.7248 H 1 noname 0.0650 60 H20 1.5211 7.3773 0.9280 H 1 noname 0.0650 61 H21 -10.4256 1.6779 2.5637 H 1 noname 0.2182 62 H22 -11.6342 2.6229 5.3688 H 1 noname 0.0650 63 H23 -8.5554 0.6808 7.8503 H 1 noname 0.0631 64 H24 -10.8013 1.7817 7.6084 H 1 noname 0.0623 65 H25 -5.8578 -0.7074 4.5599 H 1 noname 0.2216 66 H26 1.7623 7.5903 4.4645 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 10 16 2 16 11 17 1 17 11 16 1 18 12 18 1 19 13 19 1 20 14 20 1 21 16 21 1 22 18 22 2 23 18 23 1 24 19 20 1 25 21 24 2 26 21 25 1 27 23 26 2 28 23 27 1 29 25 28 2 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 29 34 1 36 29 35 2 37 30 36 2 38 31 36 1 39 33 37 2 40 34 38 2 41 34 39 1 42 35 37 1 43 36 40 1 44 5 41 1 45 6 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 12 47 1 51 13 48 1 52 13 49 1 53 14 50 1 54 14 51 1 55 15 52 1 56 17 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 26 57 1 61 27 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 33 62 1 66 35 63 1 67 37 64 1 68 39 65 1 69 40 66 1 @SUBSTRUCTURE 1 noname 1