@MOLECULE DB04147 47 46 1 SMALL USER_CHARGES @ATOM 1 O1 7.3587 -4.3820 0.2054 O.3 1 noname -0.2869 2 N1 6.3511 -3.9312 -0.5753 N.4 1 noname -0.1958 3 C1 5.5284 -2.9918 0.1850 C.3 1 noname 0.0329 4 C2 5.5284 -5.0594 -1.0088 C.3 1 noname 0.0219 5 C3 6.9070 -3.2551 -1.7464 C.3 1 noname 0.0219 6 C4 4.3881 -2.4817 -0.6985 C.3 1 noname -0.0344 7 C5 3.5272 -1.4986 0.0971 C.3 1 noname -0.0516 8 C6 2.3869 -0.9885 -0.7864 C.3 1 noname -0.0532 9 C7 1.5259 -0.0054 0.0093 C.3 1 noname -0.0533 10 C8 0.3857 0.5047 -0.8742 C.3 1 noname -0.0533 11 C9 -0.4753 1.4879 -0.0786 C.3 1 noname -0.0533 12 C10 -1.6156 1.9979 -0.9620 C.3 1 noname -0.0533 13 C11 -2.4766 2.9811 -0.1664 C.3 1 noname -0.0533 14 C12 -3.6168 3.4911 -1.0499 C.3 1 noname -0.0535 15 C13 -4.4778 4.4743 -0.2543 C.3 1 noname -0.0561 16 C14 -5.6181 4.9844 -1.1377 C.3 1 noname -0.0654 17 H1 5.0835 -3.5698 0.9949 H 1 noname 0.0504 18 H2 6.1736 -2.1430 0.4117 H 1 noname 0.0504 19 H3 5.1444 -5.5859 -0.1350 H 1 noname 0.0468 20 H4 4.6946 -4.6922 -1.6072 H 1 noname 0.0468 21 H5 6.1328 -5.7410 -1.6072 H 1 noname 0.0468 22 H6 7.2489 -3.9983 -2.4667 H 1 noname 0.0468 23 H7 6.1392 -2.6315 -2.2044 H 1 noname 0.0468 24 H8 7.7472 -2.6315 -1.4411 H 1 noname 0.0468 25 H9 4.8471 -1.9143 -1.5081 H 1 noname 0.0285 26 H10 3.7569 -3.3410 -0.9249 H 1 noname 0.0285 27 H11 3.0682 -2.0660 0.9067 H 1 noname 0.0267 28 H12 4.1584 -0.6393 0.3235 H 1 noname 0.0267 29 H13 2.8458 -0.4210 -1.5960 H 1 noname 0.0266 30 H14 1.7557 -1.8478 -1.0127 H 1 noname 0.0266 31 H15 1.0670 -0.5728 0.8189 H 1 noname 0.0266 32 H16 2.1571 0.8540 0.2356 H 1 noname 0.0266 33 H17 0.8446 1.0722 -1.6838 H 1 noname 0.0266 34 H18 -0.2456 -0.3546 -1.1005 H 1 noname 0.0266 35 H19 -0.9343 0.9204 0.7311 H 1 noname 0.0266 36 H20 0.1559 2.3472 0.1478 H 1 noname 0.0266 37 H21 -1.1567 2.5654 -1.7717 H 1 noname 0.0266 38 H22 -2.2468 1.1386 -1.1884 H 1 noname 0.0266 39 H23 -2.9355 2.4136 0.6432 H 1 noname 0.0266 40 H24 -1.8454 3.8404 0.0599 H 1 noname 0.0266 41 H25 -3.1579 4.0586 -1.8595 H 1 noname 0.0266 42 H26 -4.2481 2.6318 -1.2762 H 1 noname 0.0266 43 H27 -4.9368 3.9068 0.5554 H 1 noname 0.0264 44 H28 -3.8466 5.3336 -0.0279 H 1 noname 0.0264 45 H29 -6.4306 5.3478 -0.5085 H 1 noname 0.0230 46 H30 -5.2546 5.7967 -1.7670 H 1 noname 0.0230 47 H31 -5.9814 4.1719 -1.7670 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 14 15 1 15 15 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 7 27 1 27 7 28 1 28 8 29 1 29 8 30 1 30 9 31 1 31 9 32 1 32 10 33 1 33 10 34 1 34 11 35 1 35 11 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 14 42 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 16 47 1 @SUBSTRUCTURE 1 noname 1