@MOLECULE 127434 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.3615 -2.6730 1.8656 O.2 1 noname -0.2509 2 C1 1.3970 -1.4298 1.9910 C.2 1 noname 0.1315 3 N1 1.7134 -0.5669 0.9864 N.3 1 noname -0.0966 4 N2 1.1271 -0.7752 3.1376 N.3 1 noname -0.1028 5 C2 1.6319 0.6753 1.5186 C.2 1 noname 0.0662 6 C3 2.0620 -0.8742 -0.3865 C.3 1 noname 0.0280 7 C4 1.2927 0.5228 2.8692 C.2 1 noname 0.0538 8 C5 0.7470 -1.3447 4.3702 C.3 1 noname 0.0008 9 C6 1.8209 1.9647 0.9782 C.2 1 noname 0.0553 10 C7 3.6132 -0.8096 -0.6420 C.3 1 noname -0.0129 11 C8 1.2486 -2.0397 -1.0505 C.3 1 noname -0.0129 12 C9 1.1804 1.6279 3.7310 C.2 1 noname 0.0381 13 N3 2.0553 2.2347 -0.3264 N.2 1 noname -0.2122 14 C10 1.7162 3.0732 1.8705 C.2 1 noname 0.0314 15 C11 4.1295 -1.9313 -1.5859 C.3 1 noname 0.0482 16 C12 2.0876 -3.3396 -0.9987 C.3 1 noname 0.0482 17 N4 1.4150 2.8537 3.1827 N.2 1 noname -0.2292 18 C13 2.1705 3.5039 -0.8321 C.2 1 noname 0.0276 19 C14 1.8878 4.4036 1.4108 C.2 1 noname 0.0061 20 O2 3.4795 -3.2359 -1.4423 O.3 1 noname -0.3811 21 C15 2.1681 3.5191 -2.2378 C.2 1 noname 0.0218 22 C16 2.1188 4.6398 0.0345 C.2 1 noname 0.0024 23 C17 2.9406 2.6910 -3.0546 C.2 1 noname 0.0348 24 C18 1.2333 4.1737 -3.0439 C.2 1 noname -0.0492 25 N5 2.3470 2.7537 -4.2723 N.2 1 noname -0.2901 26 N6 1.3607 3.6057 -4.2658 N.3 1 noname -0.0093 27 C19 0.5412 3.8952 -5.3762 C.3 1 noname -0.0146 28 C20 -0.1659 2.6183 -5.8348 C.3 1 noname 0.0609 29 O3 -0.9912 2.9098 -6.9530 O.3 1 noname -0.3945 30 H1 1.6350 -0.0034 -0.8840 H 1 noname 0.0478 31 H2 0.7713 -2.4316 4.2912 H 1 noname 0.0404 32 H3 1.4383 -1.0214 5.1484 H 1 noname 0.0404 33 H4 -0.2626 -1.0214 4.6239 H 1 noname 0.0404 34 H5 3.7953 0.1269 -1.1693 H 1 noname 0.0306 35 H6 4.0876 -0.9934 0.3219 H 1 noname 0.0306 36 H7 0.3698 -2.2110 -0.4288 H 1 noname 0.0306 37 H8 1.1300 -1.7871 -2.1042 H 1 noname 0.0306 38 H9 0.9209 1.5376 4.7858 H 1 noname 0.0857 39 H10 3.8839 -1.6207 -2.6015 H 1 noname 0.0566 40 H11 5.1671 -2.1177 -1.3089 H 1 noname 0.0566 41 H12 2.1635 -3.6148 0.0532 H 1 noname 0.0566 42 H13 1.6322 -4.0280 -1.7106 H 1 noname 0.0566 43 H14 1.8425 5.2385 2.1102 H 1 noname 0.0646 44 H15 2.2512 5.6540 -0.3422 H 1 noname 0.0646 45 H16 3.8273 2.1129 -2.7945 H 1 noname 0.0863 46 H17 0.5408 4.9706 -2.7729 H 1 noname 0.0816 47 H18 -0.2144 4.5872 -5.0044 H 1 noname 0.0514 48 H19 1.2248 4.2073 -6.1657 H 1 noname 0.0514 49 H20 0.5914 1.9271 -6.2046 H 1 noname 0.0580 50 H21 -0.8478 2.3071 -5.0434 H 1 noname 0.0580 51 H22 -1.2875 2.0896 -7.3545 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 1 27 21 24 2 28 23 25 2 29 24 26 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1