@MOLECULE DB01861 60 62 1 SMALL USER_CHARGES @ATOM 1 P1 -4.1257 -1.4350 -4.2229 P 1 noname 0.0747 2 O1 -4.9909 -0.7830 -5.2237 O.2 1 noname -0.1837 3 O2 -5.0862 -2.2773 -3.2492 O.3 1 noname -0.0256 4 O3 -3.3261 -0.2221 -3.5473 O.3 1 noname -0.1242 5 O4 -3.1071 -2.3484 -5.0206 O.3 1 noname -0.1563 6 P2 -4.5059 -3.4326 -2.3030 P 1 noname 0.0674 7 C1 -3.0718 -0.1434 -2.1480 C.3 1 noname 0.2010 8 O5 -5.6336 -4.2609 -1.8680 O.2 1 noname -0.1856 9 O6 -3.8459 -2.7191 -1.0421 O.3 1 noname -0.1456 10 O7 -3.4593 -4.3450 -3.0672 O.3 1 noname -0.1575 11 O8 -2.0225 0.8530 -2.1029 O.3 1 noname -0.3405 12 C2 -4.3277 0.1745 -1.2613 C.3 1 noname 0.1342 13 C3 -2.8704 -3.4560 -0.3038 C.3 1 noname 0.0915 14 C4 -1.6477 1.4849 -0.8322 C.3 1 noname 0.1124 15 O9 -5.5956 -0.0378 -1.8769 O.3 1 noname -0.3849 16 C5 -4.2882 1.5930 -0.6808 C.3 1 noname 0.1134 17 C6 -2.0898 -2.4980 0.6266 C.3 1 noname 0.1127 18 C7 -2.9352 1.9570 -0.0367 C.3 1 noname 0.1112 19 C8 -0.6375 0.5748 -0.0658 C.3 1 noname 0.0722 20 O10 -5.3407 1.6723 0.2626 O.3 1 noname -0.3873 21 O11 -2.9480 -1.6972 1.4335 O.3 1 noname -0.3509 22 C9 -1.1385 -3.2086 1.5964 C.3 1 noname 0.1124 23 O12 -2.9713 3.3641 0.1023 O.3 1 noname -0.3874 24 O13 0.1117 1.1453 1.0009 O.3 1 noname -0.3934 25 C10 -2.0632 -1.1006 2.3925 C.3 1 noname 0.1509 26 O14 0.1735 -3.3007 1.0396 O.3 1 noname -0.3873 27 C11 -1.2474 -2.3384 2.8502 C.3 1 noname 0.1230 28 N1 -2.7582 -0.2676 3.3810 N.3 1 noname 0.0360 29 O15 0.0092 -1.9741 3.3729 O.3 1 noname -0.3860 30 C12 -2.6411 1.1052 3.3920 C.2 1 noname 0.0299 31 C13 -3.5669 -0.8364 4.3339 C.2 1 noname -0.0415 32 O16 -1.8953 1.7529 2.6360 O.2 1 noname -0.2797 33 N2 -3.3551 1.8883 4.2559 N.3 1 noname 0.0788 34 C14 -4.2767 -0.0798 5.3174 C.2 1 noname 0.0383 35 C15 -4.1456 1.3141 5.2045 C.2 1 noname 0.0604 36 O17 -4.7479 2.0666 6.0135 O.2 1 noname -0.2902 37 H1 -2.5618 -2.8373 -4.3998 H 1 noname 0.2283 38 H2 -2.7127 -1.1059 -1.7838 H 1 noname 0.0960 39 H3 -2.9190 -4.8160 -2.4286 H 1 noname 0.2283 40 H4 -4.3512 -0.5817 -0.4766 H 1 noname 0.0683 41 H5 -3.4404 -4.1443 0.3202 H 1 noname 0.0605 42 H6 -2.1766 -3.8437 -1.0497 H 1 noname 0.0605 43 H7 -1.0952 2.3915 -1.0790 H 1 noname 0.0657 44 H8 -6.2657 -0.1501 -1.1988 H 1 noname 0.2108 45 H9 -4.4878 2.3383 -1.4507 H 1 noname 0.0658 46 H10 -1.5520 -1.8193 -0.0354 H 1 noname 0.0657 47 H11 -2.8573 1.5201 0.9589 H 1 noname 0.0657 48 H12 -1.2248 -0.1947 0.4352 H 1 noname 0.0591 49 H13 0.1355 0.2916 -0.7803 H 1 noname 0.0591 50 H14 -4.9771 1.6449 1.1507 H 1 noname 0.2106 51 H15 -1.3173 -4.2662 1.7903 H 1 noname 0.0657 52 H16 -2.9772 3.5935 1.0345 H 1 noname 0.2106 53 H17 0.4888 0.4445 1.5377 H 1 noname 0.2101 54 H18 -1.4465 -0.2924 1.9993 H 1 noname 0.0816 55 H19 0.8195 -3.3460 1.7483 H 1 noname 0.2106 56 H20 -1.6468 -2.8701 3.7138 H 1 noname 0.0671 57 H21 -0.0279 -1.9848 4.3321 H 1 noname 0.2107 58 H22 -3.6481 -1.9230 4.3089 H 1 noname 0.0759 59 H23 -3.2982 2.8947 4.1932 H 1 noname 0.1417 60 H24 -4.8790 -0.5363 6.1028 H 1 noname 0.0685 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 18 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 1 25 21 25 1 26 22 26 1 27 22 27 1 28 25 28 1 29 25 27 1 30 27 29 1 31 28 30 1 32 28 31 1 33 30 32 2 34 30 33 1 35 31 34 2 36 33 35 1 37 34 35 1 38 35 36 2 39 5 37 1 40 7 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 27 56 1 59 29 57 1 60 31 58 1 61 33 59 1 62 34 60 1 @SUBSTRUCTURE 1 noname 1