@MOLECULE 90479599 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2073 0.8267 -0.2238 O.3 1 noname -0.2727 2 O2 5.2798 7.8948 -2.3119 O.3 1 noname -0.2673 3 O3 4.4648 9.4418 -0.2023 O.3 1 noname -0.2684 4 N1 1.8586 1.5185 0.2024 N.2 1 noname -0.2693 5 C1 1.5135 3.9398 0.3534 C.3 1 noname 0.0347 6 C2 2.4846 4.2472 -0.7883 C.3 1 noname 0.0162 7 C3 0.9963 2.5831 0.2003 C.2 1 noname 0.0048 8 C4 3.0018 5.6040 -0.6353 C.2 1 noname -0.0592 9 C5 0.0197 -0.0500 -0.1064 C.2 1 noname -0.0116 10 C6 -0.3958 2.3703 0.0500 C.2 1 noname -0.0119 11 C7 1.4382 0.2273 0.0506 C.2 1 noname 0.0449 12 C8 -0.8814 1.0458 -0.0954 C.2 1 noname 0.0179 13 C9 3.9076 6.1108 -1.5597 C.2 1 noname -0.0247 14 C10 2.5884 6.3887 0.4349 C.2 1 noname -0.0655 15 C11 4.4000 7.4025 -1.4140 C.2 1 noname 0.0235 16 C12 -0.4500 -1.3840 -0.2622 C.2 1 noname -0.0268 17 C13 3.0808 7.6804 0.5806 C.2 1 noname -0.0238 18 C14 3.9866 8.1873 -0.3439 C.2 1 noname 0.0175 19 C15 2.3909 -0.8306 0.0488 C.2 1 noname -0.0124 20 C16 0.5135 -2.4306 -0.2548 C.2 1 noname -0.0555 21 C17 1.9046 -2.1610 -0.1030 C.2 1 noname -0.0416 22 C18 -2.7836 0.6448 1.0611 C.3 1 noname 0.0423 23 C19 4.5737 8.5372 -3.3632 C.3 1 noname 0.0424 24 C20 5.6471 9.4118 0.5837 C.3 1 noname 0.0424 25 H1 0.6862 4.6491 0.3276 H 1 noname 0.0335 26 H2 2.0351 4.0244 1.3067 H 1 noname 0.0335 27 H3 1.9630 4.1626 -1.7417 H 1 noname 0.0320 28 H4 3.3119 3.5380 -0.7625 H 1 noname 0.0320 29 H5 -1.0413 3.1600 0.0463 H 1 noname 0.0669 30 H6 4.2110 5.5349 -2.3451 H 1 noname 0.0654 31 H7 1.9237 6.0168 1.1133 H 1 noname 0.0626 32 H8 -1.4440 -1.5831 -0.3754 H 1 noname 0.0630 33 H9 2.7774 8.2563 1.3659 H 1 noname 0.0651 34 H10 3.3880 -0.6423 0.1527 H 1 noname 0.0645 35 H11 0.2015 -3.3960 -0.3605 H 1 noname 0.0622 36 H12 2.5663 -2.9372 -0.1030 H 1 noname 0.0623 37 H13 -3.8542 0.4678 0.9574 H 1 noname 0.0535 38 H14 -2.6198 1.5388 1.6627 H 1 noname 0.0535 39 H15 -2.3194 -0.2120 1.5496 H 1 noname 0.0535 40 H16 5.2840 8.9347 -4.0881 H 1 noname 0.0535 41 H17 3.9183 7.8175 -3.8536 H 1 noname 0.0535 42 H18 3.9767 9.3526 -2.9547 H 1 noname 0.0535 43 H19 6.0332 10.4247 0.6980 H 1 noname 0.0535 44 H20 5.4201 8.9966 1.5656 H 1 noname 0.0535 45 H21 6.3954 8.7911 0.0909 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 22 1 3 2 15 1 4 2 23 1 5 3 18 1 6 3 24 1 7 4 7 2 8 4 11 1 9 5 6 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 10 1 17 8 13 2 18 8 14 1 19 9 11 1 20 9 12 1 21 9 16 2 22 10 12 2 23 10 29 1 24 11 19 2 25 13 15 1 26 13 30 1 27 14 17 2 28 14 31 1 29 15 18 2 30 16 20 1 31 16 32 1 32 17 18 1 33 17 33 1 34 19 21 1 35 19 34 1 36 20 21 2 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1