@MOLECULE DB06727 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 0.8362 1.0950 0.5509 N.3 1 noname -0.2996 2 C1 1.9688 0.1937 0.0238 C.3 1 noname 0.0137 3 C2 -0.4687 1.2295 -0.2082 C.3 1 noname 0.0029 4 C3 0.4354 0.8073 1.9571 C.3 1 noname -0.0015 5 C4 2.0068 0.0948 -1.5051 C.3 1 noname -0.0125 6 C5 2.1118 -1.2547 0.6135 C.3 1 noname -0.0372 7 C6 -0.3908 0.9762 -1.7276 C.3 1 noname -0.0125 8 C7 0.1972 -0.7102 2.2735 C.3 1 noname -0.0403 9 C8 2.5793 1.4252 -2.0654 C.3 1 noname 0.0029 10 C9 0.5706 -0.2027 -2.0414 C.3 1 noname -0.0422 11 C10 0.7554 -1.7082 1.2105 C.3 1 noname -0.0506 12 C11 0.1322 2.2481 -2.4703 C.3 1 noname 0.0137 13 N2 1.6301 2.5659 -2.2841 N.3 1 noname -0.2996 14 C12 -0.3687 2.0915 -3.9481 C.3 1 noname -0.0372 15 C13 2.3135 3.3203 -3.3701 C.3 1 noname -0.0015 16 C14 0.8026 1.8390 -4.9202 C.3 1 noname -0.0506 17 C15 1.9682 2.8451 -4.8101 C.3 1 noname -0.0403 18 H1 2.8177 0.7702 0.3915 H 1 noname 0.0470 19 H2 -1.1104 0.4436 0.1903 H 1 noname 0.0434 20 H3 -0.7546 2.2754 -0.0967 H 1 noname 0.0434 21 H4 1.2899 1.1208 2.5567 H 1 noname 0.0430 22 H5 -0.5266 1.3058 2.0767 H 1 noname 0.0430 23 H6 2.6576 -0.7220 -1.8172 H 1 noname 0.0332 24 H7 2.3200 -1.9204 -0.2241 H 1 noname 0.0282 25 H8 2.8118 -1.1917 1.4466 H 1 noname 0.0282 26 H9 -1.3990 0.7281 -2.0592 H 1 noname 0.0332 27 H10 0.7604 -0.9119 3.1847 H 1 noname 0.0279 28 H11 -0.8842 -0.8466 2.2598 H 1 noname 0.0279 29 H12 3.2670 1.7928 -1.3038 H 1 noname 0.0434 30 H13 2.9473 1.1892 -3.0638 H 1 noname 0.0434 31 H14 0.6486 -0.2554 -3.1273 H 1 noname 0.0274 32 H15 0.1999 -1.0599 -1.4794 H 1 noname 0.0274 33 H16 0.0463 -1.6986 0.3828 H 1 noname 0.0267 34 H17 0.9588 -2.6372 1.7431 H 1 noname 0.0267 35 H18 -0.2572 3.1609 -2.0194 H 1 noname 0.0470 36 H19 -0.9822 1.1910 -3.9756 H 1 noname 0.0282 37 H20 -0.7969 3.0518 -4.2356 H 1 noname 0.0282 38 H21 1.9355 4.3388 -3.2814 H 1 noname 0.0430 39 H22 3.3746 3.1181 -3.2237 H 1 noname 0.0430 40 H23 1.2198 0.8742 -4.6319 H 1 noname 0.0267 41 H24 0.3892 1.9775 -5.9192 H 1 noname 0.0267 42 H25 1.6300 3.7359 -5.3393 H 1 noname 0.0279 43 H26 2.8481 2.3049 -5.1592 H 1 noname 0.0279 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 7 3 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 10 1 13 8 11 1 14 9 13 1 15 12 14 1 16 12 13 1 17 13 15 1 18 14 16 1 19 15 17 1 20 16 17 1 21 2 18 1 22 3 19 1 23 3 20 1 24 4 21 1 25 4 22 1 26 5 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 @SUBSTRUCTURE 1 noname 1