@MOLECULE DB02526 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 4.8701 5.0767 -0.7566 O.3 1 noname -0.2755 2 C1 4.5851 3.7553 -0.5807 C.2 1 noname -0.0173 3 C2 6.2279 5.3961 -0.4160 C.3 1 noname 0.0642 4 C3 4.0160 3.3643 0.6607 C.2 1 noname 0.0130 5 C4 4.8625 2.7705 -1.5886 C.2 1 noname -0.0313 6 C5 6.4911 6.8567 -0.7088 C.3 1 noname -0.0262 7 C6 6.6210 5.2905 1.0753 C.3 1 noname -0.0262 8 O2 3.6843 4.2952 1.5804 O.3 1 noname -0.8297 9 C7 3.7990 1.9863 0.9267 C.2 1 noname -0.0380 10 C8 4.6331 1.3823 -1.3677 C.2 1 noname -0.0813 11 C9 7.8783 7.0034 -0.0714 C.3 1 noname -0.0507 12 C10 7.9121 6.0878 1.1679 C.3 1 noname -0.0507 13 C11 3.2928 1.5950 2.1892 C.2 1 noname -0.0251 14 C12 4.1116 1.0224 -0.0958 C.2 1 noname -0.0507 15 N1 2.9935 0.3189 2.5079 N.2 1 noname -0.2228 16 N2 3.0520 2.4443 3.2174 N.3 1 noname -0.0332 17 C13 2.5502 0.3511 3.7620 C.2 1 noname 0.0188 18 C14 2.5998 1.6851 4.2193 C.2 1 noname -0.0578 19 C15 2.0946 -0.7148 4.5820 C.2 1 noname 0.0260 20 C16 2.2262 2.0611 5.5311 C.2 1 noname -0.0241 21 C17 1.7145 -0.3570 5.9066 C.2 1 noname 0.0074 22 C18 1.7837 0.9992 6.3748 C.2 1 noname -0.0102 23 C19 1.2736 -1.3264 6.7524 C.2 1 noname 0.0024 24 N3 0.9287 -1.0256 7.9424 N.2 1 noname 0.1640 25 N4 1.2032 -2.5693 6.3444 N.3 1 noname -0.1007 26 H1 6.7319 4.6518 -1.0326 H 1 noname 0.0608 27 H2 5.2601 3.0871 -2.5529 H 1 noname 0.0649 28 H3 6.5813 6.9845 -1.7875 H 1 noname 0.0293 29 H4 5.7770 7.4584 -0.1465 H 1 noname 0.0293 30 H5 5.8664 5.8117 1.6644 H 1 noname 0.0293 31 H6 6.8583 4.2490 1.2923 H 1 noname 0.0293 32 H7 4.8454 0.6347 -2.1320 H 1 noname 0.0623 33 H8 8.6031 6.6110 -0.7846 H 1 noname 0.0267 34 H9 7.9628 8.0310 0.2820 H 1 noname 0.0267 35 H10 7.8499 6.7170 2.0558 H 1 noname 0.0267 36 H11 8.7414 5.3902 1.0512 H 1 noname 0.0267 37 H12 3.9447 -0.0361 0.1038 H 1 noname 0.0629 38 H13 3.1834 3.4456 3.2338 H 1 noname 0.1543 39 H14 2.0401 -1.7409 4.2183 H 1 noname 0.0655 40 H15 2.2757 3.0965 5.8681 H 1 noname 0.0643 41 H16 1.4921 1.2292 7.3995 H 1 noname 0.0632 42 H17 1.6322 -0.9065 8.6573 H 1 noname 0.2870 43 H18 -0.0480 -0.9065 8.1703 H 1 noname 0.2870 44 H19 0.3028 -2.9989 6.1871 H 1 noname 0.1297 45 H20 2.0494 -3.0978 6.1871 H 1 noname 0.1297 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 7 12 1 12 9 13 1 13 9 14 2 14 10 14 1 15 11 12 1 16 13 15 2 17 13 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 18 2 22 18 20 1 23 19 21 2 24 20 22 2 25 21 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 3 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 16 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1