@MOLECULE DB02613 41 40 1 SMALL USER_CHARGES @ATOM 1 O1 6.0743 -4.0347 0.2054 O.3 1 noname -0.2869 2 N1 5.3134 -3.2350 -0.5753 N.4 1 noname -0.1958 3 C1 4.1535 -2.7725 0.1850 C.3 1 noname 0.0329 4 C2 6.1028 -2.0833 -1.0088 C.3 1 noname 0.0219 5 C3 4.8613 -3.9844 -1.7464 C.3 1 noname 0.0219 6 C4 3.2925 -1.8675 -0.6985 C.3 1 noname -0.0344 7 C5 2.0786 -1.3834 0.0971 C.3 1 noname -0.0516 8 C6 1.2176 -0.4784 -0.7864 C.3 1 noname -0.0532 9 C7 0.0037 0.0056 0.0093 C.3 1 noname -0.0533 10 C8 -0.8573 0.9107 -0.8742 C.3 1 noname -0.0533 11 C9 -2.0712 1.3947 -0.0786 C.3 1 noname -0.0533 12 C10 -2.9322 2.2997 -0.9620 C.3 1 noname -0.0535 13 C11 -4.1461 2.7838 -0.1664 C.3 1 noname -0.0561 14 C12 -5.0071 3.6888 -1.0499 C.3 1 noname -0.0654 15 H1 3.5683 -3.6637 0.4117 H 1 noname 0.0504 16 H2 4.5501 -2.1603 0.9949 H 1 noname 0.0504 17 H3 6.4712 -1.5457 -0.1350 H 1 noname 0.0468 18 H4 6.9470 -2.4259 -1.6072 H 1 noname 0.0468 19 H5 5.4788 -1.4196 -1.6072 H 1 noname 0.0468 20 H6 4.9387 -5.0531 -1.5459 H 1 noname 0.0468 21 H7 3.8238 -3.7295 -1.9625 H 1 noname 0.0468 22 H8 5.4843 -3.7295 -2.6037 H 1 noname 0.0468 23 H9 3.8922 -0.9859 -0.9249 H 1 noname 0.0285 24 H10 2.9105 -2.4893 -1.5081 H 1 noname 0.0285 25 H11 1.4788 -2.2650 0.3235 H 1 noname 0.0267 26 H12 2.4606 -0.7616 0.9067 H 1 noname 0.0267 27 H13 1.8173 0.4032 -1.0127 H 1 noname 0.0266 28 H14 0.8356 -1.1002 -1.5960 H 1 noname 0.0266 29 H15 -0.5961 -0.8759 0.2356 H 1 noname 0.0266 30 H16 0.3857 0.6275 0.8189 H 1 noname 0.0266 31 H17 -0.2576 1.7922 -1.1005 H 1 noname 0.0266 32 H18 -1.2393 0.2888 -1.6838 H 1 noname 0.0266 33 H19 -2.6710 0.5131 0.1478 H 1 noname 0.0266 34 H20 -1.6892 2.0165 0.7311 H 1 noname 0.0266 35 H21 -2.3324 3.1813 -1.1884 H 1 noname 0.0266 36 H22 -3.3142 1.6779 -1.7717 H 1 noname 0.0266 37 H23 -4.7459 1.9022 0.0599 H 1 noname 0.0264 38 H24 -3.7641 3.4056 0.6432 H 1 noname 0.0264 39 H25 -5.6206 4.3336 -0.4207 H 1 noname 0.0230 40 H26 -4.3623 4.3022 -1.6792 H 1 noname 0.0230 41 H27 -5.6519 3.0753 -1.6792 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 9 29 1 29 9 30 1 30 10 31 1 31 10 32 1 32 11 33 1 33 11 34 1 34 12 35 1 35 12 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 14 40 1 40 14 41 1 @SUBSTRUCTURE 1 noname 1