@MOLECULE 71475850 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3100 -0.0292 3.5752 O.2 1 noname -0.2496 2 N1 1.9878 -1.1500 -0.4959 N.3 1 noname -0.1218 3 N2 0.0858 -0.4641 1.8018 N.3 1 noname -0.1016 4 N3 2.4402 -4.5835 0.0797 N.3 1 noname -0.3265 5 N4 -1.5657 1.0072 1.5408 N.3 1 noname -0.0857 6 N5 -1.1506 1.5455 -0.7984 N.2 1 noname -0.2665 7 N6 2.4124 -4.3315 3.6729 N.1 1 noname -0.1836 8 C1 2.8609 -3.5434 -0.8598 C.3 1 noname 0.0173 9 C2 1.7357 -2.4861 -1.0092 C.3 1 noname 0.0183 10 C3 4.2298 -2.9651 -0.3744 C.3 1 noname -0.0355 11 C4 3.2590 -0.7109 0.0384 C.3 1 noname 0.0033 12 C5 4.1488 -1.8189 0.6701 C.3 1 noname -0.0385 13 C6 0.9694 -0.2388 -0.5909 C.2 1 noname 0.0154 14 C7 0.1309 0.0055 0.5357 C.2 1 noname 0.0147 15 C8 -0.9159 0.9134 0.3851 C.2 1 noname 0.0572 16 C9 0.7180 0.4465 -1.8267 C.2 1 noname -0.0359 17 C10 -0.9557 0.1580 2.3912 C.2 1 noname 0.1364 18 C11 0.8772 -1.4776 2.4362 C.3 1 noname 0.0387 19 C12 -0.3706 1.3393 -1.9095 C.2 1 noname 0.0012 20 C13 -2.6742 1.8322 1.8217 C.3 1 noname 0.0022 21 C14 2.0289 -1.0114 3.3452 C.2 1 noname -0.0048 22 C15 -0.6639 2.0348 -3.1592 C.3 1 noname 0.0323 23 C16 2.8306 -1.9482 3.9871 C.2 1 noname 0.0024 24 C17 2.2671 0.3463 3.5242 C.2 1 noname -0.0394 25 C18 3.8704 -1.5272 4.8078 C.2 1 noname -0.0155 26 C19 3.3070 0.7672 4.3450 C.2 1 noname -0.0482 27 C20 4.1086 -0.1695 4.9868 C.2 1 noname -0.0478 28 C21 2.6092 -3.2101 3.8207 C.1 1 noname 0.0623 29 H1 2.9903 -4.0062 -1.8375 H 1 noname 0.0475 30 H2 0.8133 -2.8735 -0.5766 H 1 noname 0.0450 31 H3 1.5104 -2.3449 -2.0663 H 1 noname 0.0450 32 H4 4.8463 -3.7729 0.0197 H 1 noname 0.0283 33 H5 4.6883 -2.5217 -1.2583 H 1 noname 0.0283 34 H6 3.0922 0.0813 0.7683 H 1 noname 0.0434 35 H7 3.8077 -0.3045 -0.8113 H 1 noname 0.0434 36 H8 3.6765 -2.1893 1.5800 H 1 noname 0.0280 37 H9 5.1331 -1.4380 0.9422 H 1 noname 0.0280 38 H10 1.5941 -5.0371 -0.2707 H 1 noname 0.1187 39 H11 2.2486 -4.1623 0.9909 H 1 noname 0.1187 40 H12 1.3194 0.2896 -2.6354 H 1 noname 0.0659 41 H13 0.2261 -2.1524 2.9918 H 1 noname 0.0491 42 H14 1.3797 -2.0759 1.6761 H 1 noname 0.0491 43 H15 -3.4979 1.5729 1.1565 H 1 noname 0.0404 44 H16 -2.9831 1.6858 2.8567 H 1 noname 0.0404 45 H17 -2.3985 2.8756 1.6689 H 1 noname 0.0404 46 H18 -1.6670 1.7714 -3.4948 H 1 noname 0.0295 47 H19 -0.6057 3.1113 -2.9983 H 1 noname 0.0295 48 H20 0.0618 1.7410 -3.9175 H 1 noname 0.0295 49 H21 1.6789 1.0337 3.0532 H 1 noname 0.0626 50 H22 4.4587 -2.2147 5.2788 H 1 noname 0.0636 51 H23 3.4818 1.7635 4.4763 H 1 noname 0.0622 52 H24 4.8716 0.1393 5.5891 H 1 noname 0.0623 @BOND 1 1 17 2 2 2 9 1 3 2 11 1 4 2 13 1 5 3 14 1 6 3 17 1 7 3 18 1 8 8 4 1 9 4 38 1 10 4 39 1 11 5 15 1 12 5 17 1 13 5 20 1 14 6 15 2 15 6 19 1 16 7 28 3 17 8 9 1 18 8 10 1 19 8 29 1 20 9 30 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 13 14 2 31 13 16 1 32 14 15 1 33 16 19 2 34 16 40 1 35 18 21 1 36 18 41 1 37 18 42 1 38 19 22 1 39 20 43 1 40 20 44 1 41 20 45 1 42 21 23 1 43 21 24 2 44 22 46 1 45 22 47 1 46 22 48 1 47 23 25 2 48 23 28 1 49 24 26 1 50 24 49 1 51 25 27 1 52 25 50 1 53 26 27 2 54 26 51 1 55 27 52 1 @SUBSTRUCTURE 1 noname 1