@MOLECULE DB02357 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.1651 -0.0758 0.6074 O.3 1 noname -0.3413 2 C1 1.3650 0.3365 -0.1117 C.3 1 noname 0.1869 3 C2 -0.8188 0.8963 0.9867 C.3 1 noname 0.1124 4 O2 2.4611 -0.5494 0.1487 O.3 1 noname -0.3408 5 C3 1.7846 1.8122 -0.1495 C.3 1 noname 0.1334 6 C4 -0.8748 2.1536 0.0820 C.3 1 noname 0.1112 7 C5 -2.1636 0.1511 1.0235 C.3 1 noname 0.0722 8 C6 2.0961 -1.8888 -0.2001 C.3 1 noname 0.1202 9 O3 2.7050 1.9808 -1.2361 O.3 1 noname -0.3849 10 C7 0.5321 2.7427 -0.2570 C.3 1 noname 0.1134 11 O4 -1.6024 3.1656 0.7603 O.3 1 noname -0.3874 12 O5 -2.0945 -0.9036 1.9718 O.3 1 noname -0.3934 13 C8 3.1235 -2.8724 0.4361 C.3 1 noname 0.1337 14 C9 1.7542 -2.0411 -1.7300 C.3 1 noname 0.1116 15 O6 0.4436 3.3319 -1.5449 O.3 1 noname -0.3873 16 O7 4.3310 -2.1797 0.7166 O.3 1 noname -0.3849 17 C10 3.4176 -4.0583 -0.5347 C.3 1 noname 0.1860 18 O8 0.7532 -3.0347 -1.8947 O.3 1 noname -0.3874 19 C11 3.0321 -2.4762 -2.4607 C.3 1 noname 0.1124 20 O9 3.5529 -3.7261 -1.9495 O.3 1 noname -0.3413 21 O10 2.4215 -5.0578 -0.3764 O.3 1 noname -0.3530 22 C12 4.0959 -1.3854 -2.3212 C.3 1 noname 0.0722 23 C13 2.6890 -6.1369 -1.2598 C.3 1 noname 0.0389 24 O11 5.2781 -1.7879 -2.9970 O.3 1 noname -0.3934 25 H1 1.0237 0.1447 -1.1289 H 1 noname 0.0951 26 H2 -0.4926 1.2561 1.9625 H 1 noname 0.0657 27 H3 2.3577 2.0994 0.7321 H 1 noname 0.0682 28 H4 -1.4145 1.9014 -0.8309 H 1 noname 0.0657 29 H5 -2.9203 0.8355 1.4071 H 1 noname 0.0591 30 H6 -2.3080 -0.3361 0.0592 H 1 noname 0.0591 31 H7 1.1425 -2.0733 0.2947 H 1 noname 0.0662 32 H8 2.9792 1.1196 -1.5597 H 1 noname 0.2108 33 H9 0.7394 3.5365 0.4607 H 1 noname 0.0658 34 H10 -1.5139 3.0425 1.7083 H 1 noname 0.2106 35 H11 -2.1184 -0.5382 2.8592 H 1 noname 0.2101 36 H12 2.7771 -3.2309 1.4055 H 1 noname 0.0682 37 H13 1.3201 -1.1458 -2.1752 H 1 noname 0.0657 38 H14 0.3979 2.6414 -2.2102 H 1 noname 0.2106 39 H15 4.4480 -2.1126 1.6670 H 1 noname 0.2108 40 H16 4.3876 -4.4939 -0.2947 H 1 noname 0.0951 41 H17 0.4531 -3.3325 -1.0328 H 1 noname 0.2106 42 H18 2.8003 -2.6850 -3.5051 H 1 noname 0.0657 43 H19 3.7441 -0.5009 -2.8523 H 1 noname 0.0591 44 H20 4.3719 -1.3155 -1.2690 H 1 noname 0.0591 45 H21 2.9114 -7.0335 -0.6812 H 1 noname 0.0530 46 H22 1.8168 -6.3170 -1.8881 H 1 noname 0.0530 47 H23 3.5444 -5.8885 -1.8881 H 1 noname 0.0530 48 H24 5.9523 -2.0175 -2.3534 H 1 noname 0.2101 @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 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 20 1 24 21 23 1 25 22 24 1 26 2 25 1 27 3 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 19 42 1 44 22 43 1 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1