@MOLECULE 50362903 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8387 1.7159 1.0980 O.2 1 noname -0.2499 2 C1 -0.5977 2.2742 2.1901 C.2 1 noname 0.1387 3 N1 0.1429 1.7436 3.1900 N.3 1 noname -0.0778 4 N2 -1.0359 3.4956 2.5507 N.3 1 noname -0.0857 5 C2 0.1888 2.6463 4.1848 C.2 1 noname 0.0950 6 C3 0.6598 0.4187 3.2014 C.3 1 noname 0.0167 7 C4 -0.5559 3.7458 3.7686 C.2 1 noname 0.0852 8 N3 0.7078 2.6692 5.4371 N.2 1 noname -0.1999 9 C5 -0.3833 -0.5471 3.8604 C.3 1 noname -0.0232 10 N4 -0.7199 4.8320 4.5804 N.2 1 noname -0.2042 11 C6 0.5565 3.7348 6.3083 C.2 1 noname 0.0500 12 C7 0.0501 -2.0407 3.6854 C.3 1 noname -0.0254 13 C8 -0.7374 -0.1111 5.3257 C.3 1 noname -0.0254 14 C9 -0.1911 4.8634 5.8305 C.2 1 noname 0.0381 15 C10 1.1588 3.6692 7.6039 C.2 1 noname -0.0164 16 C11 -0.1577 -2.9650 4.9441 C.3 1 noname 0.0470 17 C12 0.0506 -0.8802 6.4255 C.3 1 noname 0.0470 18 C13 1.2215 2.4105 8.3099 C.2 1 noname -0.0197 19 C14 1.7283 4.8641 8.1668 C.2 1 noname -0.0197 20 O2 0.0267 -2.3314 6.2551 O.3 1 noname -0.3812 21 C15 1.7833 2.3707 9.6192 C.2 1 noname -0.0174 22 C16 2.2894 4.8311 9.4593 C.2 1 noname -0.0174 23 C17 2.2651 3.5990 10.1861 C.2 1 noname -0.0094 24 C18 2.5844 3.7059 11.5632 C.2 1 noname 0.0139 25 N5 3.2312 4.7304 12.1564 N.2 1 noname -0.1670 26 N6 2.1522 2.8846 12.5294 N.3 1 noname -0.0076 27 N7 3.1774 4.5715 13.4351 N.2 1 noname -0.1703 28 C19 2.5127 3.4366 13.6971 C.2 1 noname -0.0148 29 H1 -1.6200 4.1133 2.0054 H 1 noname 0.1401 30 H2 0.7645 0.1469 2.1511 H 1 noname 0.0443 31 H3 1.5398 0.4639 3.8430 H 1 noname 0.0443 32 H4 -1.3308 -0.4696 3.3273 H 1 noname 0.0318 33 H5 -0.6084 -2.4428 2.9155 H 1 noname 0.0293 34 H6 1.1271 -2.0101 3.5198 H 1 noname 0.0293 35 H7 -0.4233 0.9290 5.4127 H 1 noname 0.0293 36 H8 -1.7837 -0.3786 5.4730 H 1 noname 0.0293 37 H9 -0.3601 5.7597 6.4273 H 1 noname 0.0863 38 H10 -1.2061 -3.2634 4.9441 H 1 noname 0.0566 39 H11 0.6246 -3.7232 4.9088 H 1 noname 0.0566 40 H12 1.1002 -0.6067 6.3177 H 1 noname 0.0566 41 H13 -0.4641 -0.7045 7.3701 H 1 noname 0.0566 42 H14 0.8460 1.4935 7.8559 H 1 noname 0.0629 43 H15 1.7347 5.8012 7.6100 H 1 noname 0.0629 44 H16 1.8425 1.4315 10.1692 H 1 noname 0.0630 45 H17 2.7297 5.7329 9.8848 H 1 noname 0.0630 46 H18 1.6512 2.0169 12.4022 H 1 noname 0.1553 47 H19 2.3020 3.0328 14.6874 H 1 noname 0.1033 @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 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 1 32 27 28 2 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 26 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1