@MOLECULE DB03501 60 62 1 SMALL USER_CHARGES @ATOM 1 P1 -5.1466 -0.9146 -3.7806 P 1 noname 0.0747 2 O1 -5.9270 -1.1524 -5.0061 O.2 1 noname -0.1837 3 O2 -4.6881 -2.3036 -3.1456 O.3 1 noname -0.0256 4 O3 -3.8822 0.0121 -4.1396 O.3 1 noname -0.1242 5 O4 -5.9722 0.0104 -2.7978 O.3 1 noname -0.1563 6 P2 -5.1230 -2.8146 -1.6766 P 1 noname 0.0674 7 C1 -2.5537 -0.2002 -3.6026 C.3 1 noname 0.2010 8 O5 -5.8145 -4.0993 -1.8405 O.2 1 noname -0.1856 9 O6 -3.7721 -3.0609 -0.8468 O.3 1 noname -0.1456 10 O7 -6.0628 -1.7982 -0.9249 O.3 1 noname -0.1575 11 O8 -1.7516 0.9966 -3.9033 O.3 1 noname -0.3405 12 C2 -2.3288 -0.7875 -2.1711 C.3 1 noname 0.1342 13 C3 -3.7773 -2.9587 0.5948 C.3 1 noname 0.0915 14 C4 -0.5955 1.3452 -3.0643 C.3 1 noname 0.1124 15 O9 -2.8057 0.1337 -1.2013 O.3 1 noname -0.3849 16 C5 -0.8044 -1.0424 -1.9421 C.3 1 noname 0.1134 17 C6 -2.3447 -2.5102 0.9982 C.3 1 noname 0.1127 18 C7 0.1401 0.1049 -2.4545 C.3 1 noname 0.1112 19 C8 0.3962 2.1752 -3.8819 C.3 1 noname 0.0722 20 O10 -0.4328 -2.2695 -2.5524 O.3 1 noname -0.3873 21 O11 -2.1792 -1.0876 0.9677 O.3 1 noname -0.3509 22 C9 -1.8084 -2.9302 2.3814 C.3 1 noname 0.1124 23 O12 1.0502 -0.4220 -3.4087 O.3 1 noname -0.3874 24 O13 -0.2383 3.3636 -4.3309 O.3 1 noname -0.3934 25 C10 -0.8348 -0.9528 1.4683 C.3 1 noname 0.1509 26 O14 -1.1607 -4.1958 2.2974 O.3 1 noname -0.3873 27 C11 -0.8275 -1.7924 2.7499 C.3 1 noname 0.1230 28 N1 -0.2860 0.3671 1.4700 N.3 1 noname 0.0360 29 O15 0.5125 -2.1975 3.0058 O.3 1 noname -0.3860 30 C12 0.8425 0.5271 0.7090 C.2 1 noname 0.0299 31 C13 -0.9044 1.4492 2.0632 C.2 1 noname -0.0415 32 O16 1.4582 -0.4630 0.2583 O.2 1 noname -0.2797 33 N2 1.2798 1.8069 0.4543 N.3 1 noname 0.0788 34 C14 -0.5033 2.7969 1.8076 C.2 1 noname 0.0383 35 C15 0.6395 2.9084 0.9704 C.2 1 noname 0.0604 36 O17 1.0772 4.0462 0.6941 O.2 1 noname -0.2902 37 H1 -5.7648 -0.2220 -1.8897 H 1 noname 0.2283 38 H2 -2.2431 -1.0470 -4.2146 H 1 noname 0.0960 39 H3 -5.9605 -1.9088 0.0232 H 1 noname 0.2283 40 H4 -2.9198 -1.6880 -2.0040 H 1 noname 0.0683 41 H5 -4.4756 -2.1593 0.8429 H 1 noname 0.0605 42 H6 -3.9463 -3.9669 0.9730 H 1 noname 0.0605 43 H7 -1.0360 1.9303 -2.2571 H 1 noname 0.0657 44 H8 -2.6290 -0.2077 -0.3217 H 1 noname 0.2108 45 H9 -0.6399 -1.1808 -0.8735 H 1 noname 0.0658 46 H10 -1.7413 -2.9677 0.2143 H 1 noname 0.0657 47 H11 0.7512 0.4492 -1.6201 H 1 noname 0.0657 48 H12 1.1919 2.5049 -3.2139 H 1 noname 0.0591 49 H13 0.6398 1.6164 -4.7855 H 1 noname 0.0591 50 H14 -0.2363 -2.9183 -1.8726 H 1 noname 0.2106 51 H15 -2.5636 -3.1324 3.1409 H 1 noname 0.0657 52 H16 1.7816 -0.8455 -2.9534 H 1 noname 0.2106 53 H17 -0.5161 3.8838 -3.5734 H 1 noname 0.2101 54 H18 -0.0962 -1.2765 0.7351 H 1 noname 0.0816 55 H19 -0.9909 -4.5276 3.1821 H 1 noname 0.2106 56 H20 -1.0671 -1.3134 3.6993 H 1 noname 0.0671 57 H21 0.6581 -2.2415 3.9537 H 1 noname 0.2107 58 H22 -1.7258 1.2353 2.7471 H 1 noname 0.0759 59 H23 2.0940 1.9415 -0.1281 H 1 noname 0.1417 60 H24 -1.0235 3.6636 2.2154 H 1 noname 0.0685 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 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