@MOLECULE DB07061 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.9856 -0.5214 1.8181 O.3 1 noname -0.3900 2 C1 3.4377 -1.3417 0.7758 C.3 1 noname 0.0826 3 C2 1.9202 -1.1494 0.6457 C.3 1 noname -0.0462 4 C3 3.5860 -2.8149 1.0809 C.3 1 noname 0.0232 5 N1 1.7238 0.1630 0.1421 N.3 1 noname -0.0790 6 N2 4.9612 -3.1446 1.4820 N.3 1 noname -0.3113 7 C4 1.5967 1.2759 0.9013 C.2 1 noname -0.0979 8 C5 1.7005 0.4934 -1.1729 C.2 1 noname -0.1196 9 C6 5.0033 -4.4960 2.0870 C.3 1 noname 0.0069 10 C7 1.5688 2.3950 0.0254 C.2 1 noname -0.0364 11 C8 1.4955 1.4416 2.3213 C.2 1 noname -0.0459 12 C9 1.5764 1.8915 -1.2712 C.2 1 noname -0.0437 13 C10 1.7051 -0.3833 -2.3858 C.3 1 noname 0.0131 14 C11 6.4857 -5.0268 2.0532 C.3 1 noname -0.0377 15 C12 4.2926 -4.5605 3.5001 C.3 1 noname -0.0377 16 C13 1.4910 3.7317 0.5176 C.2 1 noname -0.0429 17 C14 1.3934 2.7735 2.8183 C.2 1 noname -0.0538 18 C15 1.3236 2.5891 -2.5655 C.3 1 noname 0.0144 19 C16 0.5953 0.1238 -3.3485 C.3 1 noname -0.0477 20 C17 7.0088 -5.7948 3.3182 C.3 1 noname -0.0518 21 C18 5.2420 -4.2883 4.6990 C.3 1 noname -0.0518 22 C19 1.4036 3.8945 1.9346 C.2 1 noname -0.0506 23 C20 0.6945 1.6564 -3.6597 C.3 1 noname -0.0488 24 C21 6.4780 -5.2522 4.6880 C.3 1 noname -0.0532 25 C22 1.3227 5.2413 2.4926 C.3 1 noname -0.0014 26 H1 4.3485 -1.0811 2.5085 H 1 noname 0.2105 27 H2 4.0193 -1.0154 -0.0864 H 1 noname 0.0630 28 H3 1.5472 -1.8276 -0.1218 H 1 noname 0.0500 29 H4 1.4805 -1.1603 1.6430 H 1 noname 0.0500 30 H5 2.9642 -3.0216 1.9520 H 1 noname 0.0455 31 H6 3.4117 -3.3502 0.1475 H 1 noname 0.0455 32 H7 5.7570 -2.5347 1.3602 H 1 noname 0.1225 33 H8 4.3938 -5.1273 1.4403 H 1 noname 0.0464 34 H9 1.4962 0.5869 2.9977 H 1 noname 0.0642 35 H10 2.6662 -0.2273 -2.8760 H 1 noname 0.0329 36 H11 1.4212 -1.3798 -2.0477 H 1 noname 0.0329 37 H12 6.5059 -5.7623 1.2490 H 1 noname 0.0282 38 H13 7.1062 -4.1330 1.9899 H 1 noname 0.0282 39 H14 3.5685 -3.7459 3.5130 H 1 noname 0.0282 40 H15 3.9570 -5.5901 3.6241 H 1 noname 0.0282 41 H16 1.4981 4.5879 -0.1569 H 1 noname 0.0632 42 H17 1.3060 2.9375 3.8923 H 1 noname 0.0626 43 H18 0.5805 3.3523 -2.3340 H 1 noname 0.0316 44 H19 2.3100 2.8805 -2.9262 H 1 noname 0.0316 45 H20 0.7672 -0.3884 -4.2952 H 1 noname 0.0270 46 H21 -0.3455 -0.0161 -2.8161 H 1 noname 0.0270 47 H22 6.6131 -6.8068 3.2319 H 1 noname 0.0267 48 H23 8.0862 -5.6306 3.3367 H 1 noname 0.0267 49 H24 5.6336 -3.2816 4.5531 H 1 noname 0.0267 50 H25 4.6721 -4.5266 5.5971 H 1 noname 0.0267 51 H26 -0.3386 1.9908 -3.7547 H 1 noname 0.0270 52 H27 1.3705 1.7264 -4.5119 H 1 noname 0.0270 53 H28 6.1416 -6.1394 5.2244 H 1 noname 0.0266 54 H29 7.2986 -4.6541 5.0843 H 1 noname 0.0266 55 H30 1.3261 5.1844 3.5811 H 1 noname 0.0279 56 H31 2.1792 5.8258 2.1566 H 1 noname 0.0279 57 H32 0.4024 5.7191 2.1566 H 1 noname 0.0279 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 10 12 1 17 11 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 2 23 17 22 1 24 18 23 1 25 19 23 1 26 20 24 1 27 21 24 1 28 22 25 1 29 1 26 1 30 2 27 1 31 3 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 9 33 1 37 11 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @SUBSTRUCTURE 1 noname 1