@MOLECULE 50396314 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.2419 0.7152 -6.1233 O.2 1 noname -0.2760 2 C1 1.4572 0.4738 -5.1807 C.2 1 noname 0.1334 3 N1 1.9332 0.3019 -3.9399 N.3 1 noname -0.1117 4 C2 0.0220 0.3790 -5.4317 C.3 1 noname 0.0099 5 C3 1.0919 0.0430 -2.9295 C.2 1 noname 0.0550 6 N2 -0.0787 -0.6354 -3.1686 N.2 1 noname -0.2188 7 C4 1.4126 0.4712 -1.6113 C.2 1 noname 0.0250 8 C5 -1.0185 -0.9365 -2.2154 C.2 1 noname 0.0665 9 C6 0.4609 0.1409 -0.6003 C.2 1 noname 0.0453 10 N3 -0.7040 -0.5213 -0.9439 N.2 1 noname -0.2278 11 C7 -2.2571 -1.6434 -2.5280 C.3 1 noname 0.0678 12 C8 0.6617 0.4828 0.7847 C.2 1 noname -0.1053 13 N4 -0.1931 0.3221 1.8356 N.3 1 noname -0.1161 14 C9 1.7924 1.0975 1.3878 C.2 1 noname 0.0610 15 C10 0.4077 0.8302 2.9622 C.2 1 noname 0.0104 16 C11 -1.4657 -0.2287 1.8877 C.2 1 noname -0.0803 17 N5 1.6237 1.2899 2.7026 N.2 1 noname -0.1959 18 N6 2.8709 1.6754 0.8303 N.3 1 noname 0.0241 19 C12 -0.1792 0.8451 4.2526 C.2 1 noname 0.0087 20 C13 -2.1187 -0.2849 3.1516 C.2 1 noname -0.0399 21 C14 2.8375 2.9950 0.4763 C.2 1 noname -0.0431 22 C15 -1.4688 0.2468 4.3086 C.2 1 noname -0.0021 23 N7 3.8829 3.6348 -0.0592 N.3 1 noname -0.0211 24 C16 1.7840 3.9037 0.5317 C.2 1 noname -0.0077 25 N8 3.5549 4.8552 -0.3255 N.2 1 noname -0.3308 26 C17 2.2764 5.0855 0.0112 C.2 1 noname 0.0107 27 H1 2.9260 0.3674 -3.7663 H 1 noname 0.1386 28 H2 -0.5114 0.3438 -4.4818 H 1 noname 0.0324 29 H3 -0.3056 1.2493 -6.0003 H 1 noname 0.0324 30 H4 -0.1883 -0.5268 -6.0003 H 1 noname 0.0324 31 H5 2.3294 1.0177 -1.3900 H 1 noname 0.0679 32 H6 -2.7564 -1.9284 -1.6019 H 1 noname 0.0312 33 H7 -2.9110 -0.9919 -3.1077 H 1 noname 0.0312 34 H8 -2.0286 -2.5378 -3.1077 H 1 noname 0.0312 35 H9 -1.9320 -0.6009 0.9755 H 1 noname 0.0796 36 H10 3.7016 1.1214 0.6783 H 1 noname 0.1371 37 H11 0.3158 1.2770 5.1224 H 1 noname 0.0659 38 H12 -3.1094 -0.7320 3.2330 H 1 noname 0.0636 39 H13 -1.9767 0.1940 5.2716 H 1 noname 0.0624 40 H14 4.7984 3.2478 -0.2386 H 1 noname 0.1765 41 H15 0.7762 3.7257 0.9071 H 1 noname 0.0670 42 H16 1.7496 6.0318 -0.1120 H 1 noname 0.0857 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 2 21 16 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 21 24 2 27 23 25 1 28 24 26 1 29 25 26 2 30 3 27 1 31 4 28 1 32 4 29 1 33 4 30 1 34 7 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 16 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1