@MOLECULE 71587080 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.5923 -2.1880 3.7051 O.3 1 noname 0.0000 2 O2 0.9080 2.1195 -2.8774 O.2 1 noname 0.0000 3 O3 1.0980 1.0135 -0.6440 O.3 1 noname 0.0000 4 N1 1.4727 -1.9406 0.9632 N.3 1 noname 0.0000 5 N2 2.8057 0.9390 -2.2426 N.3 1 noname 0.0000 6 N3 1.5773 -0.8637 0.1825 N.2 1 noname 0.0000 7 N4 0.8501 0.1270 0.2173 N.2 1 noname 0.0000 8 C1 2.9218 2.4661 -4.1649 C.3 1 noname 0.0000 9 C2 1.7894 3.2721 -4.8620 C.3 1 noname 0.0000 10 C3 3.6909 1.4132 -5.0337 C.3 1 noname 0.0000 11 C4 3.6931 1.8121 -6.5397 C.3 1 noname 0.0000 12 C5 1.1963 2.5376 -6.1051 C.3 1 noname 0.0000 13 C6 2.2722 2.0724 -7.1286 C.3 1 noname 0.0000 14 C7 2.1141 1.8454 -3.0580 C.2 1 noname 0.0000 15 C8 2.5213 -2.0254 2.0444 C.3 1 noname 0.0000 16 C9 0.0665 -2.4119 1.2260 C.3 1 noname 0.0000 17 C10 1.9854 -2.5262 3.4164 C.3 1 noname 0.0000 18 C11 -0.3761 -1.9363 2.6381 C.3 1 noname 0.0000 19 C12 2.1414 0.4451 -1.2421 C.2 1 noname 0.0000 20 C13 2.4458 -0.7327 -0.7328 C.2 1 noname 0.0000 21 H1 3.6649 3.1289 -3.7216 H 1 noname 0.0000 22 H2 0.9934 3.4743 -4.1454 H 1 noname 0.0000 23 H3 2.2443 4.1910 -5.2318 H 1 noname 0.0000 24 H4 3.2237 0.4353 -4.9176 H 1 noname 0.0000 25 H5 4.7105 1.2900 -4.6685 H 1 noname 0.0000 26 H6 4.1905 1.0354 -7.1206 H 1 noname 0.0000 27 H7 4.2266 2.7606 -6.6022 H 1 noname 0.0000 28 H8 0.4782 3.1888 -6.6035 H 1 noname 0.0000 29 H9 0.7115 1.6378 -5.7262 H 1 noname 0.0000 30 H10 1.9220 1.1769 -7.6420 H 1 noname 0.0000 31 H11 2.4021 2.8506 -7.8807 H 1 noname 0.0000 32 H12 3.7282 0.6945 -2.4160 H 1 noname 0.0000 33 H13 2.9913 -1.0503 2.1719 H 1 noname 0.0000 34 H14 3.3144 -2.7028 1.7277 H 1 noname 0.0000 35 H15 -0.6035 -1.9931 0.4751 H 1 noname 0.0000 36 H16 0.0786 -3.5012 1.2654 H 1 noname 0.0000 37 H17 -1.3287 -2.3993 2.8954 H 1 noname 0.0000 38 H18 2.1193 -3.6057 3.4866 H 1 noname 0.0000 39 H19 2.6198 -2.1347 4.2116 H 1 noname 0.0000 40 H20 -0.4701 -0.8525 2.5711 H 1 noname 0.0000 41 H21 3.1681 -1.3559 -0.9974 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 18 1 3 2 14 2 4 3 7 1 5 3 19 1 6 4 6 1 7 4 15 1 8 4 16 1 9 5 14 1 10 5 19 1 11 5 32 1 12 6 7 2 13 6 20 1 14 8 9 1 15 8 10 1 16 8 14 1 17 8 21 1 18 9 12 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 13 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 15 17 1 33 15 33 1 34 15 34 1 35 16 18 1 36 16 35 1 37 16 36 1 38 17 38 1 39 17 39 1 40 18 37 1 41 18 40 1 42 19 20 2 43 20 41 1 @SUBSTRUCTURE 1 noname 1