@MOLECULE 91617525 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 1.1687 1.2958 1.0225 O.3 1 noname -0.2712 2 O2 2.2801 1.9957 -3.3000 O.3 1 noname -0.2703 3 O3 1.3588 3.4983 -0.1809 O.3 1 noname -0.2881 4 O4 6.9010 1.5483 -4.5861 O.3 1 noname -0.3961 5 N1 0.8940 -1.1535 2.3338 N.3 1 noname -0.3277 6 C1 0.1063 0.4089 0.6229 C.3 1 noname 0.0812 7 C2 -0.0702 0.5191 -0.8304 C.2 1 noname -0.0010 8 C3 0.9606 1.3095 -1.3874 C.2 1 noname 0.0070 9 C4 0.6034 -1.0150 0.9077 C.3 1 noname 0.0217 10 C5 1.2106 1.3495 -2.7893 C.2 1 noname 0.0321 11 C6 -1.0386 -0.1281 -1.6707 C.2 1 noname -0.0479 12 C7 0.2740 0.6721 -3.6274 C.2 1 noname -0.0186 13 C8 -0.8528 -0.0104 -3.0804 C.2 1 noname -0.0259 14 C9 3.3794 1.1006 -3.3819 C.3 1 noname 0.0555 15 C10 4.5915 1.8330 -3.9607 C.3 1 noname -0.0057 16 C11 5.7760 0.8685 -4.0489 C.3 1 noname 0.0454 17 B1 1.7433 2.0181 -0.2261 B 1 noname 0.1367 18 H1 -0.7857 0.6019 1.2287 H 1 noname 0.0652 19 H2 -0.1660 -1.7323 0.6223 H 1 noname 0.0455 20 H3 1.5092 -1.2055 0.3322 H 1 noname 0.0455 21 H4 -1.8232 -0.6480 -1.2777 H 1 noname 0.0626 22 H5 0.4135 0.6764 -4.6378 H 1 noname 0.0649 23 H6 -1.5405 -0.4231 -3.7106 H 1 noname 0.0623 24 H7 3.1183 0.2628 -4.0284 H 1 noname 0.0572 25 H8 3.6207 0.7294 -2.3858 H 1 noname 0.0572 26 H9 1.2250 -2.1017 2.5235 H 1 noname 0.1185 27 H10 0.0446 -0.9749 2.8735 H 1 noname 0.1185 28 H11 4.3502 2.2042 -4.9568 H 1 noname 0.0313 29 H12 4.8526 2.6709 -3.3142 H 1 noname 0.0313 30 H13 1.7263 3.9067 0.6307 H 1 noname 0.1901 31 H14 5.5149 0.0307 -4.6955 H 1 noname 0.0564 32 H15 6.0173 0.4974 -3.0529 H 1 noname 0.0564 33 H16 7.6596 0.9306 -4.6427 H 1 noname 0.2100 @BOND 1 1 6 1 2 1 17 1 3 2 10 1 4 2 14 1 5 3 17 1 6 3 30 1 7 4 16 1 8 4 33 1 9 5 9 1 10 5 26 1 11 5 27 1 12 6 7 1 13 6 9 1 14 6 18 1 15 7 8 2 16 7 11 1 17 8 10 1 18 8 17 1 19 9 19 1 20 9 20 1 21 10 12 2 22 11 13 2 23 11 21 1 24 12 13 1 25 12 22 1 26 13 23 1 27 14 15 1 28 14 24 1 29 14 25 1 30 15 16 1 31 15 28 1 32 15 29 1 33 16 31 1 34 16 32 1 @SUBSTRUCTURE 1 noname 1