@MOLECULE DB02766 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3727 0.4403 1.5369 O.2 1 noname 0.0335 2 C1 -1.1830 0.2065 1.8410 C.2 1 noname 0.4705 3 C2 -0.1036 0.9281 1.1734 C.3 1 noname 0.1077 4 C3 -0.8729 -0.7881 2.8638 C.3 1 noname 0.1560 5 N1 0.7368 0.0095 0.5115 N.3 1 noname -0.3742 6 C4 0.7082 1.7058 2.2111 C.3 1 noname 0.0092 7 N2 -1.3424 -1.9602 2.4926 N.1 1 noname 0.4037 8 C5 0.9040 0.0902 -0.8156 C.2 1 noname -0.0760 9 C6 -0.1620 2.6570 2.8965 C.2 1 noname -0.0534 10 N3 -1.7355 -2.9416 2.1817 N.1 1 noname 0.2439 11 O2 0.3150 0.9799 -1.4668 O.2 1 noname -0.3961 12 O3 1.7086 -0.7893 -1.4493 O.3 1 noname -0.4021 13 C7 -0.8358 2.2756 4.0509 C.2 1 noname -0.0562 14 C8 -0.3167 3.9439 2.3946 C.2 1 noname -0.0562 15 C9 1.8858 -0.7037 -2.8556 C.3 1 noname 0.0734 16 C10 -1.6642 3.1811 4.7034 C.2 1 noname -0.0603 17 C11 -1.1451 4.8495 3.0470 C.2 1 noname -0.0603 18 C12 2.7947 -1.7578 -3.2966 C.2 1 noname -0.0480 19 C13 -1.8189 4.4681 4.2014 C.2 1 noname -0.0616 20 C14 3.1217 -1.8753 -4.6425 C.2 1 noname -0.0527 21 C15 3.3330 -2.6437 -2.3706 C.2 1 noname -0.0527 22 C16 3.9870 -2.8788 -5.0623 C.2 1 noname -0.0594 23 C17 4.1983 -3.6472 -2.7905 C.2 1 noname -0.0594 24 C18 4.5253 -3.7648 -4.1364 C.2 1 noname -0.0613 25 H1 -2.8933 0.5426 2.3370 H 1 noname 0.3018 26 H2 -0.5283 1.5676 0.3995 H 1 noname 0.0743 27 H3 0.2086 -0.9182 2.9038 H 1 noname 0.1312 28 H4 -1.4256 -0.5378 3.7693 H 1 noname 0.1312 29 H5 1.0354 0.9970 2.9718 H 1 noname 0.0354 30 H6 1.4424 2.3052 1.6729 H 1 noname 0.0354 31 H7 -0.7145 1.2664 4.4445 H 1 noname 0.0625 32 H8 0.2117 4.2430 1.4893 H 1 noname 0.0625 33 H9 0.9119 -0.9098 -3.2997 H 1 noname 0.0497 34 H10 2.3801 0.2493 -3.0442 H 1 noname 0.0497 35 H11 -2.1926 2.8820 5.6086 H 1 noname 0.0622 36 H12 -1.2664 5.8587 2.6534 H 1 noname 0.0622 37 H13 -2.4686 5.1782 4.7131 H 1 noname 0.0622 38 H14 2.6996 -1.1806 -5.3686 H 1 noname 0.0625 39 H15 3.0765 -2.5515 -1.3152 H 1 noname 0.0625 40 H16 4.2435 -2.9710 -6.1177 H 1 noname 0.0622 41 H17 4.6204 -4.3420 -2.0644 H 1 noname 0.0622 42 H18 5.2039 -4.5517 -4.4656 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 3 10 8 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 12 15 1 15 13 16 1 16 14 17 2 17 15 18 1 18 16 19 2 19 17 19 1 20 18 20 2 21 18 21 1 22 20 22 1 23 21 23 2 24 22 24 2 25 23 24 1 26 1 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 19 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 24 42 1 @SUBSTRUCTURE 1 noname 1