@MOLECULE DB07378 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.2554 0.2591 0.1968 O.3 1 noname -0.3414 2 C1 1.6037 0.0007 -0.3120 C.3 1 noname 0.1853 3 C2 -0.3889 1.5555 -0.0232 C.3 1 noname 0.1113 4 O2 2.2792 -0.8870 0.5666 O.3 1 noname -0.3498 5 C3 2.4933 1.2518 -0.5706 C.3 1 noname 0.1226 6 C4 0.1499 2.3995 -1.2157 C.3 1 noname 0.1004 7 C5 -0.3190 2.3843 1.2609 C.3 1 noname 0.0722 8 C6 1.5616 -2.1096 0.6479 C.3 1 noname 0.0500 9 O3 3.6110 0.8819 -1.3646 O.3 1 noname -0.3860 10 C7 1.7092 2.4003 -1.2789 C.3 1 noname 0.0644 11 O4 -0.3199 3.7346 -1.1009 O.3 1 noname -0.3885 12 O5 -0.9881 1.6945 2.3064 O.3 1 noname -0.3934 13 C8 2.2894 -3.0662 1.5947 C.3 1 noname -0.0295 14 N1 2.2150 3.6922 -0.8177 N.3 1 noname -0.3231 15 C9 1.5162 -4.3835 1.6823 C.3 1 noname -0.0511 16 C10 2.2440 -5.3400 2.6290 C.3 1 noname -0.0532 17 C11 1.4708 -6.6574 2.7167 C.3 1 noname -0.0533 18 C12 2.1986 -7.6139 3.6634 C.3 1 noname -0.0535 19 C13 1.4254 -8.9312 3.7510 C.3 1 noname -0.0561 20 C14 2.1532 -9.8878 4.6977 C.3 1 noname -0.0654 21 H1 1.4229 -0.5177 -1.2536 H 1 noname 0.0951 22 H2 -1.4043 1.2503 -0.2760 H 1 noname 0.0656 23 H3 2.9137 1.6088 0.3696 H 1 noname 0.0671 24 H4 -0.2652 2.0289 -2.1529 H 1 noname 0.0646 25 H5 0.7246 2.4399 1.5706 H 1 noname 0.0591 26 H6 -0.8904 3.2991 1.1039 H 1 noname 0.0591 27 H7 0.6021 -1.8543 1.0978 H 1 noname 0.0567 28 H8 1.5973 -2.5350 -0.3550 H 1 noname 0.0567 29 H9 4.3433 0.6395 -0.7932 H 1 noname 0.2107 30 H10 1.9406 2.2780 -2.3370 H 1 noname 0.0519 31 H11 -0.4015 3.9665 -0.1729 H 1 noname 0.2106 32 H12 -0.9019 0.7480 2.1717 H 1 noname 0.2101 33 H13 3.2500 -3.2952 1.1333 H 1 noname 0.0290 34 H14 2.2549 -2.6145 2.5861 H 1 noname 0.0290 35 H15 3.2042 3.8196 -0.6584 H 1 noname 0.1188 36 H16 1.5752 4.4573 -0.6584 H 1 noname 0.1188 37 H17 0.5556 -4.1544 2.1437 H 1 noname 0.0267 38 H18 1.5507 -4.8352 0.6909 H 1 noname 0.0267 39 H19 3.2046 -5.5691 2.1676 H 1 noname 0.0266 40 H20 2.2094 -4.8884 3.6204 H 1 noname 0.0266 41 H21 0.5102 -6.4283 3.1780 H 1 noname 0.0266 42 H22 1.5053 -7.1090 1.7252 H 1 noname 0.0266 43 H23 3.1592 -7.8430 3.2020 H 1 noname 0.0266 44 H24 2.1640 -7.1622 4.6548 H 1 noname 0.0266 45 H25 0.4648 -8.7022 4.2124 H 1 noname 0.0264 46 H26 1.4599 -9.3829 2.7596 H 1 noname 0.0264 47 H27 1.9409 -9.6089 5.7298 H 1 noname 0.0230 48 H28 1.8102 -10.9068 4.5189 H 1 noname 0.0230 49 H29 3.2268 -9.8290 4.5189 H 1 noname 0.0230 @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 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 2 21 1 22 3 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 19 45 1 46 19 46 1 47 20 47 1 48 20 48 1 49 20 49 1 @SUBSTRUCTURE 1 noname 1