@MOLECULE 71300877 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9852 -2.5638 -4.3762 O.2 1 noname -0.2549 2 N1 -2.9969 -1.3178 0.0158 N.3 1 noname 0.0395 3 N2 -3.8913 -2.2149 -0.3271 N.2 1 noname -0.2819 4 N3 -1.5597 -0.9639 -4.1341 N.2 1 noname -0.1648 5 N4 -0.7740 1.2249 3.6389 N.2 1 noname -0.2466 6 N5 -1.0776 0.9408 -5.2098 N.3 1 noname -0.1283 7 N6 -3.2170 0.4602 -4.6265 N.3 1 noname -0.1283 8 C1 -1.1809 0.0646 -0.9956 C.3 1 noname 0.0455 9 C2 -1.3040 1.3303 -1.8644 C.3 1 noname -0.0444 10 C3 -0.0916 0.3979 -2.0014 C.3 1 noname -0.0444 11 C4 -2.3067 -0.9235 -1.1081 C.2 1 noname 0.0047 12 C5 -2.8040 -1.7014 -2.1915 C.2 1 noname 0.0401 13 C6 -3.8180 -2.4820 -1.6351 C.2 1 noname 0.0476 14 C7 -2.7071 -1.0108 1.3675 C.2 1 noname -0.0002 15 C8 -2.4298 -1.7702 -3.5758 C.2 1 noname 0.1302 16 C9 -2.1370 0.2069 1.9069 C.2 1 noname -0.0095 17 C10 -2.9075 -2.0716 2.2829 C.2 1 noname -0.0431 18 C11 -1.5060 0.1696 3.1894 C.2 1 noname 0.0412 19 C12 -2.4314 -2.0296 3.6035 C.2 1 noname -0.0495 20 C13 -2.1585 1.4884 1.3054 C.2 1 noname -0.0217 21 C14 -1.6689 -0.9365 4.0267 C.2 1 noname -0.0332 22 C15 -1.3956 2.5699 1.7868 C.2 1 noname -0.0304 23 C16 -1.9480 0.1360 -4.6523 C.2 1 noname -0.1110 24 C17 -0.6583 2.3895 2.9646 C.2 1 noname 0.0019 25 H1 -0.9829 0.4199 0.0157 H 1 noname 0.0366 26 H2 -2.0002 1.1435 -2.6820 H 1 noname 0.0273 27 H3 -1.1312 2.2916 -1.3806 H 1 noname 0.0273 28 H4 -0.2114 -0.2262 -2.8869 H 1 noname 0.0273 29 H5 0.7961 0.9707 -1.7332 H 1 noname 0.0273 30 H6 -4.4145 -3.1646 -2.1244 H 1 noname 0.0865 31 H7 -3.3888 -2.9226 1.9965 H 1 noname 0.0643 32 H8 -2.6226 -2.8034 4.2336 H 1 noname 0.0624 33 H9 -2.7199 1.6585 0.4732 H 1 noname 0.0630 34 H10 -1.2609 -0.9468 4.9651 H 1 noname 0.0645 35 H11 -1.3820 3.4691 1.3020 H 1 noname 0.0638 36 H12 -0.0717 3.1375 3.3334 H 1 noname 0.0839 37 H13 -3.3401 1.3196 -5.0592 H 1 noname 0.1267 38 H14 -3.7327 -0.2146 -5.0952 H 1 noname 0.1267 39 H15 -1.5349 1.7251 -5.5514 H 1 noname 0.1267 40 H16 -0.6341 0.4815 -5.9401 H 1 noname 0.1267 @BOND 1 1 15 2 2 2 3 1 3 2 11 1 4 2 14 1 5 3 13 2 6 4 15 1 7 4 23 2 8 5 18 1 9 5 24 2 10 6 23 1 11 6 39 1 12 6 40 1 13 7 23 1 14 7 37 1 15 7 38 1 16 8 9 1 17 8 10 1 18 8 11 1 19 8 25 1 20 9 10 1 21 9 26 1 22 9 27 1 23 10 28 1 24 10 29 1 25 11 12 2 26 12 13 1 27 12 15 1 28 13 30 1 29 14 16 1 30 14 17 2 31 16 18 2 32 16 20 1 33 17 19 1 34 17 31 1 35 18 21 1 36 19 21 2 37 19 32 1 38 20 22 2 39 20 33 1 40 21 34 1 41 22 24 1 42 22 35 1 43 24 36 1 @SUBSTRUCTURE 1 noname 1