@MOLECULE 76962016 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9700 -1.5832 -1.9802 O.3 1 noname -0.3849 2 O2 1.3582 -2.2214 -0.1599 O.3 1 noname -0.3928 3 O3 -0.4981 4.0148 -1.4126 O.3 1 noname -0.2770 4 N1 -4.1543 -2.9534 1.1542 N.3 1 noname -0.3090 5 C1 -2.1276 -1.5903 1.2164 C.3 1 noname -0.0231 6 C2 -2.0017 -0.7492 -1.3148 C.3 1 noname 0.0926 7 C3 -2.6994 -0.6634 0.1033 C.3 1 noname -0.0156 8 C4 -0.5656 -1.6564 1.2241 C.3 1 noname -0.0227 9 C5 -0.6365 -1.5344 -1.3572 C.3 1 noname 0.0063 10 C6 0.2321 -1.3596 -0.0859 C.3 1 noname 0.0575 11 C7 -2.6969 -3.0004 1.0482 C.3 1 noname 0.0007 12 C8 -1.7703 0.5618 -2.0362 C.2 1 noname -0.0314 13 C9 -1.2650 1.7286 -1.3432 C.2 1 noname -0.0176 14 C10 -1.9486 0.6190 -3.4691 C.2 1 noname -0.0591 15 C11 -4.6983 -4.3009 0.9934 C.3 1 noname -0.0136 16 C12 -4.5308 -2.4292 2.4660 C.3 1 noname -0.0136 17 C13 -0.9593 2.9224 -2.0579 C.2 1 noname 0.0032 18 C14 -1.6420 1.8063 -4.1979 C.2 1 noname -0.0484 19 C15 -1.1523 2.9366 -3.4755 C.2 1 noname -0.0301 20 C16 0.9203 3.9710 -1.3618 C.3 1 noname 0.0423 21 H1 -2.4898 -1.2654 2.1918 H 1 noname 0.0318 22 H2 -3.7687 -0.8443 -0.0063 H 1 noname 0.0303 23 H3 -2.5148 0.3524 0.4529 H 1 noname 0.0303 24 H4 -0.2445 -2.6130 1.6362 H 1 noname 0.0296 25 H5 -0.2185 -0.8967 1.9244 H 1 noname 0.0296 26 H6 -0.8318 -2.5942 -1.5209 H 1 noname 0.0326 27 H7 -0.0662 -1.2293 -2.2346 H 1 noname 0.0326 28 H8 0.5235 -0.3100 -0.0458 H 1 noname 0.0601 29 H9 -2.4161 -3.3913 0.0702 H 1 noname 0.0433 30 H10 -2.2966 -3.6492 1.8273 H 1 noname 0.0433 31 H11 -3.8416 -1.1352 -1.9806 H 1 noname 0.2113 32 H12 1.9369 -2.0701 0.6164 H 1 noname 0.2104 33 H13 -1.1267 1.6954 -0.3331 H 1 noname 0.0654 34 H14 -2.2983 -0.2003 -3.9659 H 1 noname 0.0626 35 H15 -5.7848 -4.2658 1.0725 H 1 noname 0.0394 36 H16 -4.4175 -4.6917 0.0154 H 1 noname 0.0394 37 H17 -4.2980 -4.9496 1.7726 H 1 noname 0.0394 38 H18 -5.6174 -2.3941 2.5451 H 1 noname 0.0394 39 H19 -4.1306 -3.0779 3.2451 H 1 noname 0.0394 40 H20 -4.1252 -1.4246 2.5859 H 1 noname 0.0394 41 H21 -1.7693 1.8469 -5.2091 H 1 noname 0.0623 42 H22 -0.9312 3.7885 -3.9910 H 1 noname 0.0650 43 H23 1.2926 4.8530 -0.8408 H 1 noname 0.0535 44 H24 1.2372 3.0740 -0.8298 H 1 noname 0.0535 45 H25 1.3198 3.9523 -2.3757 H 1 noname 0.0535 @BOND 1 6 1 1 2 1 31 1 3 10 2 1 4 2 32 1 5 3 17 1 6 3 20 1 7 4 11 1 8 4 15 1 9 4 16 1 10 5 7 1 11 5 8 1 12 5 11 1 13 5 21 1 14 6 7 1 15 6 9 1 16 6 12 1 17 7 22 1 18 7 23 1 19 8 10 1 20 8 24 1 21 8 25 1 22 9 10 1 23 9 26 1 24 9 27 1 25 10 28 1 26 11 29 1 27 11 30 1 28 12 13 2 29 12 14 1 30 13 17 1 31 13 33 1 32 14 18 2 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 19 2 41 18 19 1 42 18 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @SUBSTRUCTURE 1 noname 1