@MOLECULE DB00876 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 1.5570 1.4611 0.6552 S.3 1 noname -0.2240 2 C1 3.1186 1.0837 1.3563 C.2 1 noname 0.0166 3 C2 1.2006 2.9553 1.5150 C.2 1 noname 0.0101 4 C3 3.3802 2.1529 2.2036 C.2 1 noname -0.0230 5 C4 3.9804 -0.0242 1.0630 C.3 1 noname 0.0130 6 C5 2.3615 3.1199 2.2824 C.2 1 noname -0.0270 7 C6 3.5294 -1.3040 1.5249 C.2 1 noname 0.0748 8 C7 2.4652 -1.3788 2.3684 C.2 1 noname 0.0981 9 C8 4.1463 -2.4273 1.1337 C.2 1 noname 0.0097 10 O1 2.0670 -2.4918 2.7749 O.2 1 noname -0.2599 11 O2 1.8390 -0.2511 2.7666 O.3 1 noname -0.2195 12 C9 5.2081 -2.6665 0.2474 C.2 1 noname -0.0648 13 N1 5.8939 -3.8139 0.1879 N.3 1 noname -0.0312 14 C10 5.7510 -1.8540 -0.7432 C.2 1 noname 0.0152 15 C11 6.8535 -3.7213 -0.7538 C.2 1 noname -0.0428 16 C12 5.6496 -4.9481 0.9890 C.3 1 noname -0.0112 17 N2 6.7634 -2.5169 -1.3227 N.2 1 noname -0.2476 18 C13 7.8235 -4.7584 -1.0931 C.3 1 noname 0.0487 19 C14 6.4458 -4.8623 2.2098 C.2 1 noname -0.0230 20 C15 7.6591 -5.1493 -2.5631 C.3 1 noname -0.0467 21 C16 5.8175 -4.8447 3.4496 C.2 1 noname -0.0404 22 C17 7.8321 -4.7983 2.1323 C.2 1 noname -0.0404 23 C18 8.6757 -6.2361 -2.9186 C.3 1 noname -0.0557 24 C19 6.5755 -4.7630 4.6118 C.2 1 noname -0.0048 25 C20 8.5902 -4.7166 3.2945 C.2 1 noname -0.0048 26 C21 8.5113 -6.6269 -4.3887 C.3 1 noname -0.0654 27 C22 7.9619 -4.6989 4.5343 C.2 1 noname -0.0105 28 C23 8.7199 -4.6172 5.6965 C.2 1 noname 0.0824 29 O3 9.9667 -4.5596 5.6268 O.2 1 noname -0.2600 30 O4 8.1097 -4.6001 6.9006 O.3 1 noname -0.2192 31 H1 0.3816 3.6729 1.5649 H 1 noname 0.0739 32 H2 4.3125 2.2273 2.7633 H 1 noname 0.0634 33 H3 3.9972 -0.0983 -0.0244 H 1 noname 0.0376 34 H4 4.9022 0.1728 1.6102 H 1 noname 0.0376 35 H5 2.4706 3.9885 2.9318 H 1 noname 0.0631 36 H6 3.7080 -3.2982 1.6212 H 1 noname 0.0648 37 H7 1.8202 -0.2172 3.7259 H 1 noname 0.2216 38 H8 5.4316 -0.8501 -1.0228 H 1 noname 0.0860 39 H9 4.6006 -4.8940 1.2801 H 1 noname 0.0523 40 H10 6.0143 -5.8046 0.4220 H 1 noname 0.0523 41 H11 8.8054 -4.2981 -0.9826 H 1 noname 0.0345 42 H12 7.5576 -5.6264 -0.4899 H 1 noname 0.0345 43 H13 6.6709 -5.5987 -2.6606 H 1 noname 0.0271 44 H14 7.9187 -4.2704 -3.1533 H 1 noname 0.0271 45 H15 4.7303 -4.8949 3.5104 H 1 noname 0.0626 46 H16 8.3249 -4.8121 1.1601 H 1 noname 0.0626 47 H17 9.6639 -5.7866 -2.8212 H 1 noname 0.0264 48 H18 8.4161 -7.1149 -2.3284 H 1 noname 0.0264 49 H19 6.0828 -4.7491 5.5840 H 1 noname 0.0631 50 H20 9.6773 -4.6663 3.2337 H 1 noname 0.0631 51 H21 8.5014 -7.7133 -4.4769 H 1 noname 0.0230 52 H22 7.5732 -6.2230 -4.7693 H 1 noname 0.0230 53 H23 9.3421 -6.2230 -4.9672 H 1 noname 0.0230 54 H24 7.9599 -5.5010 7.1963 H 1 noname 0.2216 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 1 9 7 9 2 10 8 10 2 11 8 11 1 12 9 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 17 2 20 16 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 1 28 24 27 2 29 25 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 9 36 1 39 11 37 1 40 14 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 18 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 56 30 54 1 @SUBSTRUCTURE 1 noname 1