@MOLECULE 141226 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.5216 0.2240 -0.1556 O.3 1 noname -0.3533 2 C1 1.9077 1.5056 -0.3957 C.2 1 noname 0.1319 3 C2 0.1877 0.2387 0.0339 C.2 1 noname 0.0336 4 N1 0.8449 2.3356 -0.3622 N.2 1 noname -0.2002 5 N2 3.1691 1.8906 -0.6328 N.3 1 noname -0.0643 6 C3 -0.2229 1.5737 -0.0984 C.2 1 noname 0.0476 7 C4 -0.6913 -0.8389 0.3159 C.2 1 noname 0.0064 8 C5 -1.5772 1.9303 0.0423 C.2 1 noname 0.0242 9 C6 -2.0579 -0.4704 0.4579 C.2 1 noname -0.0125 10 C7 -2.5254 0.8898 0.3233 C.2 1 noname -0.0094 11 C8 -3.9396 1.1881 0.4276 C.2 1 noname 0.0331 12 N3 -4.8360 0.1518 0.4747 N.2 1 noname -0.1964 13 C9 -4.4706 2.5272 0.4479 C.2 1 noname -0.0007 14 C10 -6.1701 0.3582 0.4934 C.2 1 noname 0.0669 15 C11 -5.8569 2.7730 0.4624 C.2 1 noname 0.0064 16 N4 -7.0150 -0.6741 0.5261 N.2 1 noname -0.2053 17 C12 -6.7281 1.6728 0.4586 C.2 1 noname 0.0165 18 C13 -8.3548 -0.4813 0.5017 C.2 1 noname 0.0723 19 N5 -8.0867 1.8442 0.4135 N.2 1 noname -0.2210 20 N6 -9.0497 -1.5797 0.4650 N.3 1 noname -0.0851 21 C14 -8.9482 0.7941 0.4250 C.2 1 noname 0.0293 22 C15 -9.0497 -2.4093 -0.6626 C.3 1 noname 0.0215 23 C16 -9.1952 -2.5067 1.5021 C.3 1 noname 0.0215 24 C17 -8.8224 -3.5152 0.3806 C.3 1 noname 0.0361 25 N7 -9.6889 -4.6986 0.2197 N.3 1 noname -0.2949 26 C18 -9.6048 -5.5858 1.4317 C.3 1 noname 0.0138 27 C19 -9.4768 -5.3539 -1.1214 C.3 1 noname 0.0112 28 C20 -9.6729 -7.1420 1.1750 C.3 1 noname 0.0168 29 C21 -8.5532 -6.6131 -1.1080 C.3 1 noname 0.0083 30 N8 -8.9733 -7.5829 -0.0615 N.3 1 noname -0.3116 31 C22 -11.1359 -7.5862 1.1192 C.3 1 noname -0.0485 32 H1 3.8999 1.1992 -0.7221 H 1 noname 0.1278 33 H2 3.3891 2.8723 -0.7221 H 1 noname 0.1278 34 H3 -0.3445 -1.8675 0.4154 H 1 noname 0.0651 35 H4 -1.8800 2.9722 -0.0624 H 1 noname 0.0653 36 H5 -2.7748 -1.2612 0.6784 H 1 noname 0.0630 37 H6 -3.7990 3.3856 0.4524 H 1 noname 0.0646 38 H7 -6.2464 3.7910 0.4762 H 1 noname 0.0647 39 H8 -10.0243 0.9607 0.3769 H 1 noname 0.0873 40 H9 -10.0394 -2.4540 -1.1171 H 1 noname 0.0452 41 H10 -8.1725 -2.2276 -1.2837 H 1 noname 0.0452 42 H11 -8.4085 -2.3889 2.2474 H 1 noname 0.0452 43 H12 -10.2361 -2.5846 1.8160 H 1 noname 0.0452 44 H13 -7.9033 -4.0988 0.4324 H 1 noname 0.0494 45 H14 -8.6140 -5.3879 1.8405 H 1 noname 0.0446 46 H15 -10.4934 -5.3338 2.0104 H 1 noname 0.0446 47 H16 -10.4649 -5.7040 -1.4203 H 1 noname 0.0443 48 H17 -8.9603 -4.6036 -1.7201 H 1 noname 0.0443 49 H18 -9.1377 -7.6584 1.9719 H 1 noname 0.0475 50 H19 -8.6968 -7.1292 -2.0573 H 1 noname 0.0441 51 H20 -7.5578 -6.2805 -0.8136 H 1 noname 0.0441 52 H21 -8.7788 -8.5652 -0.1937 H 1 noname 0.1225 53 H22 -11.5192 -7.7026 2.1329 H 1 noname 0.0247 54 H23 -11.7240 -6.8346 0.5925 H 1 noname 0.0247 55 H24 -11.2069 -8.5378 0.5925 H 1 noname 0.0247 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 30 1 37 5 32 1 38 5 33 1 39 7 34 1 40 8 35 1 41 9 36 1 42 13 37 1 43 15 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 26 45 1 51 26 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 29 50 1 56 29 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 31 55 1 @SUBSTRUCTURE 1 noname 1