@MOLECULE DB06774 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4286 -1.7174 1.4447 O.2 1 noname -0.2966 2 C1 -2.5387 -1.8058 0.5714 C.2 1 noname 0.0384 3 N1 -1.6542 -0.8116 0.4130 N.3 1 noname -0.0773 4 C2 -2.4629 -2.9922 -0.2761 C.3 1 noname 0.0212 5 C3 -0.6504 -0.9114 -0.5721 C.3 1 noname 0.0279 6 C4 -2.2479 -4.2299 0.5972 C.3 1 noname -0.0447 7 C5 0.1793 0.2896 -0.5448 C.2 1 noname -0.0517 8 C6 -2.1685 -5.4732 -0.2909 C.3 1 noname -0.0493 9 C7 1.3064 0.3373 0.2673 C.2 1 noname -0.0147 10 C8 -0.1578 1.3854 -1.3308 C.2 1 noname -0.0557 11 C9 -1.9536 -6.7110 0.5824 C.3 1 noname -0.0350 12 C10 2.0964 1.4807 0.2934 C.2 1 noname 0.0256 13 C11 0.6322 2.5288 -1.3048 C.2 1 noname -0.0217 14 C12 -1.8793 -7.8730 -0.2477 C.2 1 noname -0.0874 15 O2 3.1911 1.5270 1.0821 O.3 1 noname -0.2673 16 C13 1.7593 2.5764 -0.4927 C.2 1 noname 0.0239 17 C14 -1.6943 -9.0708 0.3000 C.2 1 noname -0.0867 18 C15 2.8329 2.0331 2.3596 C.3 1 noname 0.0424 19 O3 2.5265 3.6869 -0.4674 O.3 1 noname -0.2760 20 C16 -1.6201 -10.2328 -0.5300 C.3 1 noname -0.0290 21 C17 -1.4051 -11.4705 0.3433 C.3 1 noname -0.0593 22 C18 -2.9247 -10.3829 -1.3152 C.3 1 noname -0.0593 23 H1 -1.7419 -0.0089 1.0197 H 1 noname 0.1313 24 H2 -3.4414 -3.0873 -0.7469 H 1 noname 0.0361 25 H3 -1.5722 -2.8647 -0.8914 H 1 noname 0.0361 26 H4 -0.0191 -1.7500 -0.2785 H 1 noname 0.0483 27 H5 -1.1673 -0.9281 -1.5317 H 1 noname 0.0483 28 H6 -1.2715 -4.1169 1.0683 H 1 noname 0.0271 29 H7 -3.1407 -4.3395 1.2128 H 1 noname 0.0271 30 H8 -3.1449 -5.5863 -0.7621 H 1 noname 0.0270 31 H9 -1.2757 -5.3636 -0.9066 H 1 noname 0.0270 32 H10 1.5708 -0.5219 0.8837 H 1 noname 0.0654 33 H11 -1.0416 1.3480 -1.9676 H 1 noname 0.0626 34 H12 -0.9742 -6.6237 1.0528 H 1 noname 0.0309 35 H13 -2.8433 -6.8464 1.1973 H 1 noname 0.0309 36 H14 0.3678 3.3880 -1.9211 H 1 noname 0.0651 37 H15 -1.9666 -7.8448 -1.3338 H 1 noname 0.0572 38 H16 -1.6070 -9.0989 1.3862 H 1 noname 0.0575 39 H17 2.6424 1.2023 3.0391 H 1 noname 0.0535 40 H18 3.6477 2.6426 2.7504 H 1 noname 0.0535 41 H19 1.9338 2.6426 2.2699 H 1 noname 0.0535 42 H20 2.6987 3.9362 0.4436 H 1 noname 0.2183 43 H21 -0.7741 -10.0687 -1.1975 H 1 noname 0.0340 44 H22 -1.4545 -11.1865 1.3945 H 1 noname 0.0236 45 H23 -2.1808 -12.2057 0.1288 H 1 noname 0.0236 46 H24 -0.4270 -11.9012 0.1288 H 1 noname 0.0236 47 H25 -3.7584 -10.4788 -0.6196 H 1 noname 0.0236 48 H26 -3.0742 -9.5043 -1.9426 H 1 noname 0.0236 49 H27 -2.8708 -11.2726 -1.9426 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 11 14 1 14 12 15 1 15 12 16 2 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 1 20 17 20 1 21 20 21 1 22 20 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 10 33 1 34 11 34 1 35 11 35 1 36 13 36 1 37 14 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @SUBSTRUCTURE 1 noname 1