@MOLECULE DB01380 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.7317 1.0714 -4.4541 O.2 1 noname -0.3012 2 C1 1.9883 1.0704 -3.2307 C.2 1 noname 0.0936 3 C2 2.0932 -0.1317 -2.4187 C.2 1 noname 0.0228 4 C3 2.2345 2.3518 -2.3899 C.3 1 noname 0.0110 5 C4 1.6109 -0.2110 -1.1669 C.2 1 noname -0.0338 6 C5 1.4898 2.3424 -1.0150 C.3 1 noname -0.0361 7 C6 0.9541 0.9569 -0.4765 C.3 1 noname -0.0007 8 C7 1.8627 -1.5036 -0.5421 C.3 1 noname -0.0307 9 C8 0.9173 0.8158 1.1043 C.3 1 noname 0.0299 10 C9 -0.5445 1.0503 -0.8739 C.3 1 noname -0.0551 11 C10 0.8559 -1.8207 0.5846 C.3 1 noname -0.0456 12 C11 2.0805 1.5280 1.9021 C.2 1 noname 0.1360 13 C12 0.6158 -0.6754 1.6208 C.3 1 noname -0.0270 14 O2 3.0151 2.1316 1.3324 O.2 1 noname -0.2977 15 C13 1.9738 1.4204 3.4561 C.3 1 noname 0.0152 16 C14 1.2720 -1.0476 2.9792 C.3 1 noname -0.0287 17 C15 1.2685 0.1358 3.9583 C.3 1 noname 0.0135 18 C16 0.5783 -2.1092 3.8244 C.3 1 noname -0.0463 19 C17 1.8600 -0.5100 5.2010 C.3 1 noname 0.1312 20 C18 -0.2165 0.4313 4.1781 C.3 1 noname -0.0557 21 C19 1.2061 -1.8994 5.2062 C.3 1 noname -0.0160 22 O3 3.2641 -0.6483 5.0400 O.3 1 noname -0.3813 23 C20 1.6128 0.2509 6.4224 C.2 1 noname 0.1748 24 O4 2.0450 -0.1681 7.5179 O.2 1 noname -0.2777 25 C21 0.8609 1.5010 6.3641 C.3 1 noname 0.1179 26 O5 1.6721 2.5640 6.8420 O.3 1 noname -0.2023 27 C22 1.1829 3.8216 6.8805 C.2 1 noname 0.1405 28 O6 1.8970 4.7574 7.3012 O.2 1 noname -0.2548 29 C23 -0.1802 4.0888 6.4308 C.3 1 noname 0.0220 30 H1 2.5705 -1.0441 -2.7761 H 1 noname 0.0659 31 H2 3.2992 2.3541 -2.1567 H 1 noname 0.0350 32 H3 1.8003 3.1711 -2.9629 H 1 noname 0.0350 33 H4 2.2403 2.6594 -0.2909 H 1 noname 0.0280 34 H5 0.5991 2.9492 -1.1778 H 1 noname 0.0280 35 H6 1.7024 -2.2363 -1.3329 H 1 noname 0.0313 36 H7 2.8447 -1.4077 -0.0789 H 1 noname 0.0313 37 H8 0.0534 1.4290 1.3607 H 1 noname 0.0394 38 H9 -1.1575 1.0886 0.0265 H 1 noname 0.0239 39 H10 -0.7084 1.9523 -1.4636 H 1 noname 0.0239 40 H11 -0.8193 0.1758 -1.4636 H 1 noname 0.0239 41 H12 -0.0995 -1.9672 0.0808 H 1 noname 0.0273 42 H13 1.3060 -2.6381 1.1480 H 1 noname 0.0273 43 H14 -0.4599 -0.6517 1.7952 H 1 noname 0.0313 44 H15 2.9984 1.3541 3.8219 H 1 noname 0.0353 45 H16 1.3356 2.2466 3.7695 H 1 noname 0.0353 46 H17 2.2463 -1.4033 2.6440 H 1 noname 0.0312 47 H18 -0.4798 -1.8549 3.8870 H 1 noname 0.0271 48 H19 0.8825 -3.0887 3.4555 H 1 noname 0.0271 49 H20 -0.4243 0.4727 5.2473 H 1 noname 0.0237 50 H21 -0.4678 1.3888 3.7218 H 1 noname 0.0237 51 H22 -0.8152 -0.3569 3.7218 H 1 noname 0.0237 52 H23 0.3915 -1.8715 5.9300 H 1 noname 0.0301 53 H24 2.0050 -2.6332 5.3127 H 1 noname 0.0301 54 H25 3.6826 -0.6895 5.9029 H 1 noname 0.2114 55 H26 0.6671 1.7130 5.3126 H 1 noname 0.0657 56 H27 0.0302 1.4116 7.0641 H 1 noname 0.0657 57 H28 -0.8300 4.2162 7.2966 H 1 noname 0.0336 58 H29 -0.1929 4.9982 5.8301 H 1 noname 0.0336 59 H30 -0.5353 3.2515 5.8301 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 13 11 1 15 12 14 2 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 23 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 13 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 18 47 1 51 18 48 1 52 20 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 25 55 1 59 25 56 1 60 29 57 1 61 29 58 1 62 29 59 1 @SUBSTRUCTURE 1 noname 1