@MOLECULE DB03472 79 81 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6435 -2.9212 -5.8959 O.3 1 noname -0.3413 2 C1 -4.1659 -2.1798 -4.7165 C.3 1 noname 0.1863 3 C2 -4.1365 -2.6576 -7.2459 C.3 1 noname 0.1128 4 O2 -3.2011 -2.9107 -3.9531 O.3 1 noname -0.3497 5 C3 -3.5141 -0.8293 -5.0515 C.3 1 noname 0.1334 6 C4 -2.7515 -1.9664 -7.3856 C.3 1 noname 0.1179 7 C5 -4.1658 -4.0151 -7.9710 C.3 1 noname 0.0722 8 C6 -3.7878 -4.1003 -3.4595 C.3 1 noname 0.0500 9 O3 -4.4933 0.0991 -5.5137 O.3 1 noname -0.3849 10 C7 -2.4512 -1.0378 -6.1722 C.3 1 noname 0.1138 11 O4 -2.6331 -1.2183 -8.6547 O.3 1 noname -0.3409 12 O5 -5.4982 -4.5048 -8.0050 O.3 1 noname -0.3934 13 C8 -2.7270 -4.9414 -2.7690 C.3 1 noname -0.0295 14 O6 -1.1500 -1.2367 -5.6367 O.3 1 noname -0.3873 15 C9 -1.3014 -0.7412 -9.0130 C.3 1 noname 0.1869 16 C10 -3.4119 -6.2213 -2.3285 C.3 1 noname -0.0511 17 O7 -0.9613 -0.8887 -10.4416 O.3 1 noname -0.3413 18 C11 -0.9006 0.7108 -8.5363 C.3 1 noname 0.1334 19 C12 -2.3431 -6.9914 -1.5786 C.3 1 noname -0.0532 20 C13 -1.3336 0.1562 -11.3918 C.3 1 noname 0.1124 21 O8 -1.2913 1.1207 -7.2390 O.3 1 noname -0.3849 22 C14 -1.4835 1.7935 -9.4724 C.3 1 noname 0.1134 23 C15 -3.0684 -8.1811 -0.9962 C.3 1 noname -0.0530 24 C16 -0.9758 1.5928 -10.9104 C.3 1 noname 0.1112 25 C17 -0.5811 -0.0795 -12.7228 C.3 1 noname 0.0722 26 O9 -1.1023 3.0799 -9.0041 O.3 1 noname -0.3873 27 C18 -2.0849 -9.0929 -0.2606 C.3 1 noname -0.0504 28 O10 -1.5681 2.6122 -11.7005 O.3 1 noname -0.3874 29 O11 -0.9344 -1.3508 -13.2476 O.3 1 noname -0.3934 30 C19 -2.7888 -10.4215 0.1088 C.3 1 noname -0.0414 31 C20 -1.8980 -11.2533 1.1117 C.3 1 noname -0.0504 32 C21 -3.2311 -11.1884 -1.1995 C.3 1 noname -0.0504 33 C22 -2.0108 -12.7954 0.9379 C.3 1 noname -0.0530 34 C23 -2.1938 -12.2217 -1.6885 C.3 1 noname -0.0530 35 C24 -1.8913 -13.2621 -0.5592 C.3 1 noname -0.0533 36 H1 -5.0723 -2.0827 -4.1189 H 1 noname 0.0951 37 H2 -4.8221 -1.9063 -7.6378 H 1 noname 0.0657 38 H3 -3.1039 -0.3739 -4.1502 H 1 noname 0.0682 39 H4 -1.9899 -2.7434 -7.4517 H 1 noname 0.0661 40 H5 -3.8924 -3.8492 -9.0131 H 1 noname 0.0591 41 H6 -3.6093 -4.7335 -7.3693 H 1 noname 0.0591 42 H7 -4.5066 -3.7799 -2.7053 H 1 noname 0.0567 43 H8 -4.1282 -4.6449 -4.3403 H 1 noname 0.0567 44 H9 -4.9258 0.5093 -4.7612 H 1 noname 0.2108 45 H10 -2.3849 -0.0576 -6.6444 H 1 noname 0.0658 46 H11 -5.8188 -4.6227 -7.1079 H 1 noname 0.2101 47 H12 -1.9843 -5.2113 -3.5198 H 1 noname 0.0290 48 H13 -2.4226 -4.4083 -1.8683 H 1 noname 0.0290 49 H14 -1.1941 -1.2299 -4.6778 H 1 noname 0.2106 50 H15 -0.7544 -1.5073 -8.4634 H 1 noname 0.0951 51 H16 -4.1913 -5.9534 -1.6151 H 1 noname 0.0267 52 H17 -3.6646 -6.7891 -3.2240 H 1 noname 0.0267 53 H18 0.1851 0.6786 -8.4450 H 1 noname 0.0682 54 H19 -1.6255 -7.3649 -2.3091 H 1 noname 0.0266 55 H20 -2.0037 -6.3708 -0.7493 H 1 noname 0.0266 56 H21 -2.4152 0.0424 -11.4653 H 1 noname 0.0657 57 H22 -1.4552 0.3470 -6.6948 H 1 noname 0.2108 58 H23 -2.5732 1.7912 -9.4476 H 1 noname 0.0658 59 H24 -3.7542 -7.7864 -0.2466 H 1 noname 0.0266 60 H25 -3.4543 -8.7502 -1.8420 H 1 noname 0.0266 61 H26 0.0956 1.7518 -11.0327 H 1 noname 0.0657 62 H27 -0.9448 0.6436 -13.4528 H 1 noname 0.0591 63 H28 0.4849 -0.1450 -12.5049 H 1 noname 0.0591 64 H29 -1.1012 3.0835 -8.0441 H 1 noname 0.2106 65 H30 -1.2963 -9.3375 -0.9722 H 1 noname 0.0269 66 H31 -1.8381 -8.5924 0.6757 H 1 noname 0.0269 67 H32 -1.9548 3.2777 -11.1268 H 1 noname 0.2106 68 H33 -1.1036 -1.9596 -12.5249 H 1 noname 0.2101 69 H34 -3.7107 -10.2056 0.6487 H 1 noname 0.0302 70 H35 -0.8638 -11.0081 0.8700 H 1 noname 0.0269 71 H36 -2.2895 -11.0434 2.1071 H 1 noname 0.0269 72 H37 -4.1146 -11.7678 -0.9315 H 1 noname 0.0269 73 H38 -3.2897 -10.4392 -1.9891 H 1 noname 0.0269 74 H39 -1.1490 -13.2157 1.4564 H 1 noname 0.0266 75 H40 -3.0197 -13.0564 1.2575 H 1 noname 0.0266 76 H41 -2.6664 -12.7691 -2.5040 H 1 noname 0.0266 77 H42 -1.2705 -11.6700 -1.8654 H 1 noname 0.0266 78 H43 -0.8397 -13.5168 -0.6912 H 1 noname 0.0266 79 H44 -2.6567 -14.0292 -0.6766 H 1 noname 0.0266 @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 4 8 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 10 14 1 15 15 11 1 16 13 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 22 26 1 27 22 24 1 28 23 27 1 29 24 28 1 30 25 29 1 31 27 30 1 32 30 31 1 33 30 32 1 34 31 33 1 35 32 34 1 36 33 35 1 37 34 35 1 38 2 36 1 39 3 37 1 40 5 38 1 41 6 39 1 42 7 40 1 43 7 41 1 44 8 42 1 45 8 43 1 46 9 44 1 47 10 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 14 49 1 52 15 50 1 53 16 51 1 54 16 52 1 55 18 53 1 56 19 54 1 57 19 55 1 58 20 56 1 59 21 57 1 60 22 58 1 61 23 59 1 62 23 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 26 64 1 67 27 65 1 68 27 66 1 69 28 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 31 71 1 74 32 72 1 75 32 73 1 76 33 74 1 77 33 75 1 78 34 76 1 79 34 77 1 80 35 78 1 81 35 79 1 @SUBSTRUCTURE 1 noname 1