@MOLECULE 76967636 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 7.0512 1.6524 2.5169 O.3 1 noname -0.2763 2 O2 4.3574 -1.1383 6.5265 O.3 1 noname -0.2761 3 O3 6.3664 -2.8695 6.2571 O.2 1 noname -0.2888 4 O4 8.9259 -0.2258 2.7500 O.2 1 noname -0.2912 5 O5 8.4261 -2.9458 8.0437 O.3 1 noname -0.2689 6 O6 4.4692 4.7681 1.4220 O.3 1 noname -0.2012 7 O7 1.4946 4.4954 3.4560 O.2 1 noname -0.2889 8 O8 6.7242 4.9914 1.3777 O.2 1 noname -0.2537 9 C1 6.3051 -0.8257 5.1414 C.2 1 noname 0.0576 10 C2 7.0098 -0.1110 4.1302 C.2 1 noname 0.0580 11 C3 5.0590 1.3385 3.8780 C.2 1 noname 0.0206 12 C4 4.3862 0.6773 4.9410 C.2 1 noname 0.0249 13 C5 6.3709 0.9654 3.4822 C.2 1 noname 0.0448 14 C6 4.9996 -0.4438 5.5415 C.2 1 noname 0.0472 15 C7 8.4021 -1.7872 5.9004 C.2 1 noname 0.0473 16 C8 9.1168 -1.0657 4.9026 C.2 1 noname 0.0295 17 C9 6.9893 -1.8870 5.7862 C.2 1 noname 0.0992 18 C10 8.3747 -0.4579 3.8553 C.2 1 noname 0.0917 19 C11 4.3928 2.3644 3.2021 C.2 1 noname 0.0144 20 C12 3.1181 1.1483 5.3520 C.2 1 noname -0.0164 21 C13 3.1826 2.9383 3.6560 C.2 1 noname -0.0083 22 C14 9.0874 -2.3102 7.0254 C.2 1 noname 0.0490 23 C15 2.5450 2.2778 4.7413 C.2 1 noname -0.0075 24 C16 10.5182 -0.9158 5.0187 C.2 1 noname -0.0194 25 C17 10.4889 -2.1651 7.1082 C.2 1 noname -0.0019 26 C18 11.1977 -1.4699 6.1171 C.2 1 noname -0.0226 27 C19 2.6074 4.0993 3.0330 C.2 1 noname 0.1049 28 C20 6.4054 5.3146 4.3341 C.3 1 noname -0.0442 29 C21 3.1542 5.0105 1.9688 C.3 1 noname 0.1195 30 C22 5.6778 6.0399 3.2211 C.3 1 noname 0.0337 31 C23 6.3087 6.1503 5.6322 C.3 1 noname -0.0556 32 C24 5.6471 5.2512 1.9598 C.2 1 noname 0.1422 33 C25 7.0389 5.4777 6.7849 C.3 1 noname -0.0654 34 C26 8.0300 -2.0022 9.0528 C.3 1 noname 0.0423 35 H1 4.7916 2.6750 2.3317 H 1 noname 0.0637 36 H2 2.5908 0.6854 6.0937 H 1 noname 0.0630 37 H3 1.6326 2.5933 5.0793 H 1 noname 0.0630 38 H4 11.0496 -0.3863 4.3221 H 1 noname 0.0630 39 H5 10.9833 -2.5524 7.9142 H 1 noname 0.0650 40 H6 12.2099 -1.3564 6.2040 H 1 noname 0.0623 41 H7 6.7306 2.5764 2.5459 H 1 noname 0.2182 42 H8 3.3990 -1.0693 6.3394 H 1 noname 0.2182 43 H9 5.9480 4.3255 4.4587 H 1 noname 0.0272 44 H10 7.4425 5.2325 3.9998 H 1 noname 0.0272 45 H11 2.4365 5.2071 1.1736 H 1 noname 0.0659 46 H12 3.1618 5.9975 2.3937 H 1 noname 0.0659 47 H13 4.6868 6.2181 3.6144 H 1 noname 0.0372 48 H14 6.2170 6.9766 3.0801 H 1 noname 0.0372 49 H15 5.2607 6.2893 5.8977 H 1 noname 0.0264 50 H16 6.7654 7.1244 5.4569 H 1 noname 0.0264 51 H17 6.9496 6.0932 7.6801 H 1 noname 0.0230 52 H18 6.5984 4.4983 6.9719 H 1 noname 0.0230 53 H19 8.0917 5.3596 6.5286 H 1 noname 0.0230 54 H20 7.5063 -2.5247 9.8533 H 1 noname 0.0535 55 H21 7.3688 -1.2557 8.6127 H 1 noname 0.0535 56 H22 8.9146 -1.5105 9.4577 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 41 1 3 2 14 1 4 2 42 1 5 3 17 2 6 4 18 2 7 5 22 1 8 5 34 1 9 6 29 1 10 6 32 1 11 7 27 2 12 8 32 2 13 9 10 1 14 9 14 2 15 9 17 1 16 10 13 2 17 10 18 1 18 11 12 2 19 11 13 1 20 11 19 1 21 12 14 1 22 12 20 1 23 15 16 2 24 15 17 1 25 15 22 1 26 16 18 1 27 16 24 1 28 19 21 2 29 19 35 1 30 20 23 2 31 20 36 1 32 21 23 1 33 21 27 1 34 22 25 2 35 23 37 1 36 24 26 2 37 24 38 1 38 25 26 1 39 25 39 1 40 26 40 1 41 27 29 1 42 28 30 1 43 28 31 1 44 28 43 1 45 28 44 1 46 29 45 1 47 29 46 1 48 30 32 1 49 30 47 1 50 30 48 1 51 31 33 1 52 31 49 1 53 31 50 1 54 33 51 1 55 33 52 1 56 33 53 1 57 34 54 1 58 34 55 1 59 34 56 1 @SUBSTRUCTURE 1 noname 1