@MOLECULE DB01193 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.4921 1.8150 10.0241 O.2 1 noname -0.2762 2 C1 1.7998 2.1054 8.8478 C.2 1 noname 0.1286 3 N1 1.6752 3.4577 8.3870 N.3 1 noname -0.1408 4 C2 2.2860 1.0677 7.9431 C.3 1 noname 0.0213 5 C3 1.9509 4.0046 7.1503 C.2 1 noname -0.0219 6 C4 1.1022 0.4374 7.2068 C.3 1 noname -0.0479 7 C5 2.7901 3.4054 6.1869 C.2 1 noname 0.0120 8 C6 1.2888 5.2319 6.8529 C.2 1 noname -0.0094 9 C7 1.6117 -0.6500 6.2587 C.3 1 noname -0.0649 10 C8 2.9606 4.0012 4.9012 C.2 1 noname 0.0157 11 C9 1.4372 5.8799 5.5915 C.2 1 noname -0.0112 12 C10 2.2791 5.2621 4.6159 C.2 1 noname 0.0358 13 C11 3.8136 3.2480 4.0451 C.2 1 noname 0.1060 14 O2 2.3568 6.0681 3.4931 O.3 1 noname -0.2668 15 O3 3.6856 2.0099 3.9139 O.2 1 noname -0.2955 16 C12 4.9680 3.8265 3.3736 C.3 1 noname -0.0009 17 C13 2.2374 5.4577 2.2102 C.3 1 noname 0.0806 18 C14 2.3521 6.5284 1.1233 C.3 1 noname 0.0904 19 O4 2.2332 5.9205 -0.1544 O.3 1 noname -0.3892 20 C15 1.2362 7.5595 1.3034 C.3 1 noname 0.0239 21 N2 1.3459 8.5827 0.2648 N.3 1 noname -0.3118 22 C16 0.2796 9.5680 0.4369 C.3 1 noname 0.0012 23 C17 0.3943 10.6387 -0.6500 C.3 1 noname -0.0500 24 C18 0.4077 10.2230 1.8136 C.3 1 noname -0.0500 25 H1 1.3349 4.1426 9.0468 H 1 noname 0.1370 26 H2 2.8998 1.5798 7.2020 H 1 noname 0.0361 27 H3 2.7262 0.2987 8.5779 H 1 noname 0.0361 28 H4 0.4930 -0.0621 7.9601 H 1 noname 0.0268 29 H5 0.6666 1.2189 6.5842 H 1 noname 0.0268 30 H6 3.3082 2.4795 6.4366 H 1 noname 0.0647 31 H7 0.6515 5.6873 7.6109 H 1 noname 0.0640 32 H8 2.0029 -1.4848 6.8401 H 1 noname 0.0230 33 H9 0.7917 -0.9975 5.6303 H 1 noname 0.0230 34 H10 2.4035 -0.2422 5.6303 H 1 noname 0.0230 35 H11 0.9236 6.8177 5.3796 H 1 noname 0.0650 36 H12 5.6801 4.1833 4.1177 H 1 noname 0.0313 37 H13 5.4430 3.0690 2.7501 H 1 noname 0.0313 38 H14 4.6455 4.6604 2.7501 H 1 noname 0.0313 39 H15 3.0977 4.7943 2.1211 H 1 noname 0.0599 40 H16 1.2277 5.0486 2.1742 H 1 noname 0.0599 41 H17 3.3349 6.9999 1.1312 H 1 noname 0.0638 42 H18 2.2423 4.9655 -0.0565 H 1 noname 0.2106 43 H19 0.2880 7.0521 1.1260 H 1 noname 0.0455 44 H20 1.4116 8.0720 2.2493 H 1 noname 0.0455 45 H21 2.0494 8.6053 -0.4595 H 1 noname 0.1225 46 H22 -0.6663 9.0330 0.3518 H 1 noname 0.0459 47 H23 0.4970 10.1589 -1.6233 H 1 noname 0.0246 48 H24 -0.5013 11.2600 -0.6439 H 1 noname 0.0246 49 H25 1.2689 11.2600 -0.4571 H 1 noname 0.0246 50 H26 0.4789 9.4498 2.5786 H 1 noname 0.0246 51 H27 1.3039 10.8429 1.8390 H 1 noname 0.0246 52 H28 -0.4684 10.8429 2.0040 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 10 13 1 13 11 12 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 22 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 6 28 1 29 6 29 1 30 7 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 9 34 1 35 11 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 23 49 1 50 24 50 1 51 24 51 1 52 24 52 1 @SUBSTRUCTURE 1 noname 1