@MOLECULE DB07441 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.4904 -0.5156 2.7515 O.2 1 noname -0.2868 2 C1 1.4438 -1.0501 1.6225 C.2 1 noname 0.0521 3 N1 1.8405 -2.3204 1.4657 N.3 1 noname -0.0706 4 C2 0.9572 -0.2903 0.4746 C.3 1 noname 0.1830 5 C3 1.7071 -3.2369 2.5288 C.3 1 noname 0.0121 6 C4 1.0839 -1.2419 -0.4916 C.1 1 noname 0.0786 7 C5 -0.4729 0.0590 0.6818 C.2 1 noname -0.0398 8 C6 1.8688 0.8437 0.2119 C.2 1 noname -0.0398 9 C7 0.8040 -4.3933 2.0950 C.3 1 noname 0.0464 10 N2 1.1906 -2.0439 -1.3060 N.1 1 noname -0.1865 11 C8 -0.8919 1.4421 0.6374 C.2 1 noname -0.0175 12 C9 -1.4317 -0.9887 0.8218 C.2 1 noname -0.0492 13 C10 1.3636 2.1945 0.2105 C.2 1 noname -0.0175 14 C11 3.2594 0.5852 0.0203 C.2 1 noname -0.0492 15 C12 0.6659 -5.3423 3.1958 C.2 1 noname 0.1354 16 N3 0.0398 2.4232 0.4318 N.3 1 noname -0.0156 17 C13 -2.2759 1.7815 0.7094 C.2 1 noname -0.0557 18 C14 -2.8128 -0.6385 0.8875 C.2 1 noname -0.0809 19 C15 2.2456 3.3007 0.0310 C.2 1 noname -0.0557 20 C16 4.1387 1.6968 -0.1659 C.2 1 noname -0.0809 21 O2 -0.0348 -6.3676 3.0529 O.2 1 noname -0.2555 22 O3 1.2948 -5.1126 4.3681 O.3 1 noname -0.2186 23 C17 -0.1065 3.4237 1.4145 C.3 1 noname -0.0033 24 C18 -3.2283 0.7243 0.8264 C.2 1 noname -0.0620 25 C19 3.6378 3.0364 -0.1567 C.2 1 noname -0.0620 26 H1 2.2295 -2.5800 0.5705 H 1 noname 0.1310 27 H2 2.7089 -3.6325 2.6961 H 1 noname 0.0438 28 H3 1.1987 -2.6876 3.3212 H 1 noname 0.0438 29 H4 -0.1925 -3.9862 1.9233 H 1 noname 0.0386 30 H5 1.3177 -4.9311 1.2982 H 1 noname 0.0386 31 H6 -1.1169 -2.0308 0.8771 H 1 noname 0.0626 32 H7 3.6404 -0.4360 0.0164 H 1 noname 0.0626 33 H8 -2.5976 2.8224 0.6760 H 1 noname 0.0639 34 H9 -3.5619 -1.4241 0.9860 H 1 noname 0.0622 35 H10 1.8654 4.3222 0.0371 H 1 noname 0.0639 36 H11 5.2038 1.5209 -0.3167 H 1 noname 0.0622 37 H12 1.5167 -5.9500 4.7816 H 1 noname 0.2213 38 H13 -0.0406 2.9728 2.4047 H 1 noname 0.0402 39 H14 0.6846 4.1646 1.2993 H 1 noname 0.0402 40 H15 -1.0767 3.9071 1.2993 H 1 noname 0.0402 41 H16 -4.2913 0.9618 0.8697 H 1 noname 0.0623 42 H17 4.3277 3.8688 -0.2948 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 3 10 7 11 2 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 11 16 1 16 11 17 1 17 12 18 2 18 13 19 1 19 13 16 1 20 14 20 2 21 15 21 2 22 15 22 1 23 16 23 1 24 17 24 2 25 18 24 1 26 19 25 2 27 20 25 1 28 3 26 1 29 5 27 1 30 5 28 1 31 9 29 1 32 9 30 1 33 12 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1