@MOLECULE DB04194 84 86 1 SMALL USER_CHARGES @ATOM 1 O1 1.7732 0.4549 -0.6414 O.3 1 noname -0.3417 2 C1 1.9535 -0.8089 -1.3439 C.3 1 noname 0.1834 3 C2 1.7561 1.7107 -1.3678 C.3 1 noname 0.1127 4 O2 0.6925 -1.4476 -1.6402 O.3 1 noname -0.3413 5 C3 2.8315 -0.7729 -2.6140 C.3 1 noname 0.1318 6 C4 1.7075 1.6059 -2.9257 C.3 1 noname 0.1175 7 C5 0.5606 2.5327 -0.8657 C.3 1 noname 0.0722 8 C6 -0.0152 -1.7989 -0.4374 C.3 1 noname 0.1175 9 N1 4.2365 -0.5811 -2.2734 N.2 1 noname -0.2250 10 C7 2.4824 0.3955 -3.5469 C.3 1 noname 0.1104 11 O3 2.0278 2.8668 -3.5889 O.3 1 noname -0.3413 12 O4 0.7030 2.7733 0.5265 O.3 1 noname -0.3934 13 C8 -1.4239 -2.3252 -0.8499 C.3 1 noname 0.1103 14 C9 0.8208 -2.7959 0.4375 C.3 1 noname 0.1127 15 C10 5.0989 -1.4590 -2.6068 C.2 1 noname 0.0189 16 O5 1.7385 -0.1592 -4.6312 O.3 1 noname -0.3877 17 C11 1.6543 2.8488 -4.9945 C.3 1 noname 0.1834 18 O6 -2.3040 -1.2047 -0.7809 O.3 1 noname -0.3877 19 C12 -2.0023 -3.4747 0.0192 C.3 1 noname 0.1316 20 O7 0.4587 -4.1735 0.1908 O.3 1 noname -0.3419 21 C13 0.8513 -2.2898 1.8945 C.3 1 noname 0.0722 22 O8 4.7200 -2.5415 -3.2603 O.3 1 noname -0.2660 23 C14 6.4766 -1.2709 -2.2729 C.3 1 noname -0.0002 24 O9 2.2576 3.9903 -5.6581 O.3 1 noname -0.3417 25 C15 0.1224 2.6404 -5.2921 C.3 1 noname 0.1318 26 N2 -3.1246 -4.1285 -0.6689 N.2 1 noname -0.2250 27 C16 -0.9345 -4.5502 0.3838 C.3 1 noname 0.1802 28 O10 1.6074 -3.1890 2.6922 O.3 1 noname -0.3934 29 C17 1.6780 4.5744 -6.8675 C.3 1 noname 0.1123 30 N3 -0.0248 1.8001 -6.3705 N.2 1 noname -0.2250 31 C18 -0.5835 3.9786 -5.5836 C.3 1 noname 0.1100 32 C19 -4.2810 -4.1417 -0.1319 C.2 1 noname 0.0189 33 O11 -1.0735 -4.9096 1.7585 O.3 1 noname -0.3660 34 C20 0.1178 4.7336 -6.7506 C.3 1 noname 0.1107 35 C21 2.3122 5.9422 -7.1277 C.3 1 noname 0.0722 36 C22 -0.6538 0.6988 -6.2394 C.2 1 noname 0.0189 37 O12 -0.5642 4.7879 -4.4170 O.3 1 noname -0.3878 38 O13 -4.4703 -3.5683 1.0419 O.3 1 noname -0.2660 39 C23 -5.3729 -4.7778 -0.8013 C.3 1 noname -0.0002 40 O14 -0.4887 4.3698 -7.9820 O.3 1 noname -0.3874 41 O15 3.7133 5.7891 -7.3006 O.3 1 noname -0.3934 42 O16 -1.1637 0.3653 -5.0684 O.3 1 noname -0.2660 43 C24 -0.8069 -0.1751 -7.3609 C.3 1 noname -0.0002 44 H1 2.4547 -1.3972 -0.5753 H 1 noname 0.0946 45 H2 2.7254 2.1361 -1.1077 H 1 noname 0.0657 46 H3 2.7019 -1.7364 -3.1070 H 1 noname 0.0634 47 H4 0.6566 1.4631 -3.1770 H 1 noname 0.0661 48 H5 0.6041 3.5153 -1.3354 H 1 noname 0.0591 49 H6 -0.3362 1.9209 -0.9637 H 1 noname 0.0591 50 H7 -0.1208 -0.8817 0.1419 H 1 noname 0.0661 51 H8 3.4194 0.8061 -3.9232 H 1 noname 0.0653 52 H9 0.7507 1.9356 0.9928 H 1 noname 0.2101 53 H10 -1.3864 -2.7016 -1.8721 H 1 noname 0.0653 54 H11 1.8629 -2.9079 0.1381 H 1 noname 0.0657 55 H12 1.7707 -1.1175 -4.5843 H 1 noname 0.2106 56 H13 2.1638 1.9758 -5.4024 H 1 noname 0.0946 57 H14 -2.4744 -0.9877 0.1386 H 1 noname 0.2106 58 H15 -2.4027 -3.0314 0.9310 H 1 noname 0.0634 59 H16 1.4039 -1.3505 1.9168 H 1 noname 0.0591 60 H17 -0.1627 -2.3352 2.2917 H 1 noname 0.0591 61 H18 4.4802 -3.2269 -2.6323 H 1 noname 0.2195 62 H19 6.5888 -1.2556 -1.1888 H 1 noname 0.0317 63 H20 7.0659 -2.0887 -2.6877 H 1 noname 0.0317 64 H21 6.8251 -0.3251 -2.6877 H 1 noname 0.0317 65 H22 -0.3870 2.1102 -4.4874 H 1 noname 0.0634 66 H23 -1.0821 -5.4151 -0.2629 H 1 noname 0.0944 67 H24 1.4506 -3.0025 3.6208 H 1 noname 0.2101 68 H25 1.9357 3.8726 -7.6607 H 1 noname 0.0657 69 H26 -1.6389 3.8114 -5.7990 H 1 noname 0.0653 70 H27 -1.0818 -5.8661 1.8400 H 1 noname 0.2133 71 H28 -0.0913 5.7928 -6.6005 H 1 noname 0.0656 72 H29 1.9398 6.3107 -8.0835 H 1 noname 0.0591 73 H30 2.1945 6.5457 -6.2276 H 1 noname 0.0591 74 H31 -0.5513 4.2266 -3.6383 H 1 noname 0.2106 75 H32 -4.5787 -4.2445 1.7146 H 1 noname 0.2195 76 H33 -6.0660 -5.1815 -0.0633 H 1 noname 0.0317 77 H34 -5.8905 -4.0493 -1.4255 H 1 noname 0.0317 78 H35 -4.9945 -5.5873 -1.4255 H 1 noname 0.0317 79 H36 -0.5229 3.4129 -8.0514 H 1 noname 0.2106 80 H37 4.1386 5.7426 -6.4413 H 1 noname 0.2101 81 H38 -1.1960 -0.5913 -4.9942 H 1 noname 0.2195 82 H39 -0.7609 -1.2105 -7.0236 H 1 noname 0.0317 83 H40 -1.7701 0.0096 -7.8366 H 1 noname 0.0317 84 H41 -0.0065 0.0096 -8.0774 H 1 noname 0.0317 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 2 16 10 16 1 17 17 11 1 18 13 18 1 19 13 19 1 20 14 20 1 21 14 21 1 22 15 22 1 23 15 23 1 24 17 24 1 25 17 25 1 26 19 26 1 27 19 27 1 28 20 27 1 29 21 28 1 30 24 29 1 31 25 30 1 32 25 31 1 33 26 32 2 34 27 33 1 35 29 34 1 36 29 35 1 37 30 36 2 38 31 37 1 39 31 34 1 40 32 38 1 41 32 39 1 42 34 40 1 43 35 41 1 44 36 42 1 45 36 43 1 46 2 44 1 47 3 45 1 48 5 46 1 49 6 47 1 50 7 48 1 51 7 49 1 52 8 50 1 53 10 51 1 54 12 52 1 55 13 53 1 56 14 54 1 57 16 55 1 58 17 56 1 59 18 57 1 60 19 58 1 61 21 59 1 62 21 60 1 63 22 61 1 64 23 62 1 65 23 63 1 66 23 64 1 67 25 65 1 68 27 66 1 69 28 67 1 70 29 68 1 71 31 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 37 74 1 77 38 75 1 78 39 76 1 79 39 77 1 80 39 78 1 81 40 79 1 82 41 80 1 83 42 81 1 84 43 82 1 85 43 83 1 86 43 84 1 @SUBSTRUCTURE 1 noname 1