@MOLECULE 72941527 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0353 1.2282 -0.2294 O.2 1 noname -0.2895 2 O2 1.5952 -1.4507 -0.4907 O.2 1 noname -0.2895 3 O3 1.3497 4.6750 0.4011 O.2 1 noname -0.2943 4 O4 1.9509 6.9680 -0.3798 O.3 1 noname -0.1457 5 O5 0.2853 8.4953 -0.2508 O.2 1 noname -0.2509 6 N1 -0.2788 -0.1990 -0.3640 N.3 1 noname 0.0742 7 C1 1.3682 1.9638 0.6005 C.3 1 noname -0.0176 8 C2 0.1108 2.1791 -0.3145 C.3 1 noname 0.0253 9 C3 1.7140 0.4703 0.8894 C.3 1 noname 0.0253 10 C4 2.5794 2.6972 -0.0066 C.3 1 noname 0.0147 11 C5 1.0205 -0.4397 -0.0345 C.2 1 noname 0.0792 12 C6 -0.7998 1.0445 -0.2715 C.2 1 noname 0.0792 13 C7 2.4033 4.1718 -0.0809 C.2 1 noname 0.1075 14 C8 3.3910 5.0281 -0.6158 C.2 1 noname 0.0151 15 C9 3.2090 6.4346 -0.6976 C.2 1 noname 0.0238 16 C10 4.6173 4.4667 -1.0800 C.2 1 noname -0.0252 17 C11 4.3002 7.2602 -1.0726 C.2 1 noname -0.0081 18 C12 5.6337 5.2679 -1.6114 C.2 1 noname -0.0518 19 C13 5.4586 6.6641 -1.6236 C.2 1 noname -0.0433 20 C14 4.3385 8.7294 -0.8790 C.3 1 noname 0.0119 21 C15 6.9055 4.6855 -2.0776 C.3 1 noname -0.0024 22 C16 1.1751 7.9553 -0.9649 C.2 1 noname 0.1570 23 C17 1.3032 8.3776 -2.3850 C.3 1 noname 0.0224 24 H1 1.1586 2.4135 1.5758 H 1 noname 0.0317 25 H2 2.7725 2.2748 -1.0039 H 1 noname 0.0353 26 H3 3.4530 2.4849 0.6161 H 1 noname 0.0353 27 H4 1.3460 0.2257 1.8911 H 1 noname 0.0364 28 H5 2.7885 0.2675 0.8878 H 1 noname 0.0364 29 H6 -0.4411 3.0751 -0.0560 H 1 noname 0.0364 30 H7 0.3984 2.2852 -1.3658 H 1 noname 0.0364 31 H8 -0.8426 -0.9227 -0.6809 H 1 noname 0.1400 32 H9 4.7932 3.4500 -1.0306 H 1 noname 0.0633 33 H10 6.1731 7.2603 -2.0423 H 1 noname 0.0629 34 H11 3.5032 9.1338 -0.3288 H 1 noname 0.0280 35 H12 4.4073 9.2221 -1.8489 H 1 noname 0.0280 36 H13 5.2807 8.9775 -0.3903 H 1 noname 0.0280 37 H14 7.0407 4.9084 -3.1360 H 1 noname 0.0279 38 H15 6.8849 3.6053 -1.9335 H 1 noname 0.0279 39 H16 7.7310 5.1124 -1.5081 H 1 noname 0.0279 40 H17 1.1097 7.5253 -3.0364 H 1 noname 0.0336 41 H18 0.5818 9.1671 -2.5957 H 1 noname 0.0336 42 H19 2.3119 8.7499 -2.5638 H 1 noname 0.0336 @BOND 1 1 12 2 2 2 11 2 3 3 13 2 4 4 15 1 5 4 22 1 6 5 22 2 7 6 11 1 8 6 12 1 9 6 31 1 10 7 8 1 11 7 9 1 12 7 10 1 13 7 24 1 14 8 12 1 15 8 29 1 16 8 30 1 17 9 11 1 18 9 27 1 19 9 28 1 20 10 13 1 21 10 25 1 22 10 26 1 23 13 14 1 24 14 15 1 25 14 16 2 26 15 17 2 27 16 18 1 28 16 32 1 29 17 19 1 30 17 20 1 31 18 19 2 32 18 21 1 33 19 33 1 34 20 34 1 35 20 35 1 36 20 36 1 37 21 37 1 38 21 38 1 39 21 39 1 40 22 23 1 41 23 40 1 42 23 41 1 43 23 42 1 @SUBSTRUCTURE 1 noname 1