@MOLECULE DB03397 66 68 1 SMALL USER_CHARGES @ATOM 1 P1 -4.6120 -2.3791 -3.3027 P 1 noname 0.0745 2 O1 -6.0823 -2.5329 -3.3740 O.2 1 noname -0.1838 3 O2 -4.1473 -3.3125 -2.0740 O.3 1 noname -0.0256 4 O3 -4.3411 -0.7923 -3.2588 O.3 1 noname -0.1249 5 O4 -4.0631 -2.9548 -4.6654 O.3 1 noname -0.1564 6 P2 -2.6410 -3.6108 -1.5834 P 1 noname 0.0674 7 C1 -3.4864 -0.1383 -2.3069 C.3 1 noname 0.1908 8 O5 -2.7490 -4.5989 -0.4976 O.2 1 noname -0.1856 9 O6 -2.0172 -2.2443 -1.0716 O.3 1 noname -0.1456 10 O7 -1.8282 -4.2778 -2.7709 O.3 1 noname -0.1575 11 O8 -3.2794 1.1506 -2.9483 O.3 1 noname -0.3414 12 C2 -4.0416 -0.1071 -0.8375 C.3 1 noname 0.0944 13 C3 -0.5815 -2.1930 -1.1077 C.3 1 noname 0.0915 14 C4 -2.7825 2.2994 -2.2102 C.3 1 noname 0.1123 15 N1 -5.2728 -0.9054 -0.6277 N.3 1 noname -0.0737 16 C5 -4.3443 1.3360 -0.3815 C.3 1 noname 0.1033 17 C6 -0.1153 -0.7342 -0.9590 C.3 1 noname 0.1127 18 C7 -3.3430 2.4458 -0.7658 C.3 1 noname 0.1102 19 C8 -1.2441 2.4572 -2.2458 C.3 1 noname 0.0722 20 C9 -5.1436 -1.8137 0.5322 C.2 1 noname 0.0386 21 O9 -4.5416 1.3231 1.0176 O.3 1 noname -0.3883 22 O10 -0.6359 -0.1086 0.2192 O.3 1 noname -0.3509 23 C10 1.4135 -0.6247 -0.8540 C.3 1 noname 0.1124 24 O11 -4.0559 3.6733 -0.6426 O.3 1 noname -0.3874 25 O12 -0.8147 2.6081 -3.5909 O.3 1 noname -0.3934 26 O13 -6.0941 -2.5607 0.8500 O.2 1 noname -0.2973 27 C11 -3.9059 -1.8378 1.3061 C.3 1 noname 0.0095 28 C12 0.2069 1.0364 0.3720 C.3 1 noname 0.1509 29 O14 1.9958 -0.3553 -2.1290 O.3 1 noname -0.3873 30 C13 1.6361 0.5007 0.1711 C.3 1 noname 0.1230 31 N2 -0.1014 1.8118 1.5464 N.3 1 noname 0.0360 32 O15 2.5124 1.5339 -0.2671 O.3 1 noname -0.3860 33 C14 -0.7764 2.9986 1.3346 C.2 1 noname 0.0299 34 C15 0.1940 1.4046 2.8415 C.2 1 noname -0.0415 35 O16 -1.0362 3.3857 0.1748 O.2 1 noname -0.2797 36 N3 -1.1570 3.7458 2.4247 N.3 1 noname 0.0788 37 C16 -0.1650 2.1569 3.9995 C.2 1 noname 0.0383 38 C17 -0.8708 3.3578 3.7170 C.2 1 noname 0.0604 39 O17 -1.2424 4.0821 4.6657 O.2 1 noname -0.2902 40 H1 -4.0752 -3.9143 -4.6355 H 1 noname 0.2283 41 H2 -2.5367 -0.6643 -2.2091 H 1 noname 0.0949 42 H3 -1.8792 -5.2335 -2.6964 H 1 noname 0.2283 43 H4 -3.2834 -0.5824 -0.2152 H 1 noname 0.0550 44 H5 -0.2468 -2.7435 -0.2285 H 1 noname 0.0605 45 H6 -0.3014 -2.5349 -2.1041 H 1 noname 0.0605 46 H7 -3.2267 3.0788 -2.8293 H 1 noname 0.0657 47 H8 -6.0991 -0.8387 -1.2048 H 1 noname 0.1316 48 H9 -5.2815 1.6291 -0.8546 H 1 noname 0.0647 49 H10 -0.5225 -0.1903 -1.8114 H 1 noname 0.0657 50 H11 -2.4970 2.4670 -0.0787 H 1 noname 0.0656 51 H12 -0.9861 3.3956 -1.7550 H 1 noname 0.0591 52 H13 -0.7975 1.5231 -1.9048 H 1 noname 0.0591 53 H14 -4.5851 0.4151 1.3263 H 1 noname 0.2106 54 H15 1.9335 -1.5482 -0.5991 H 1 noname 0.0657 55 H16 -4.1767 3.8813 0.2867 H 1 noname 0.2106 56 H17 -0.6888 1.7421 -3.9856 H 1 noname 0.2101 57 H18 -4.1425 -1.8332 2.3701 H 1 noname 0.0324 58 H19 -3.3428 -2.7389 1.0631 H 1 noname 0.0324 59 H20 -3.3082 -0.9592 1.0631 H 1 noname 0.0324 60 H21 -0.0351 1.8238 -0.3419 H 1 noname 0.0816 61 H22 2.1973 -1.1837 -2.5703 H 1 noname 0.2106 62 H23 2.1826 0.1882 1.0609 H 1 noname 0.0671 63 H24 2.8896 1.9785 0.4956 H 1 noname 0.2107 64 H25 0.7269 0.4604 2.9532 H 1 noname 0.0759 65 H26 -1.6627 4.6066 2.2714 H 1 noname 0.1417 66 H27 0.0793 1.8410 5.0138 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 15 20 1 20 16 21 1 21 16 18 1 22 17 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 20 26 2 27 20 27 1 28 22 28 1 29 23 29 1 30 23 30 1 31 28 31 1 32 28 30 1 33 30 32 1 34 31 33 1 35 31 34 1 36 33 35 2 37 33 36 1 38 34 37 2 39 36 38 1 40 37 38 1 41 38 39 2 42 5 40 1 43 7 41 1 44 10 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 27 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 29 61 1 64 30 62 1 65 32 63 1 66 34 64 1 67 36 65 1 68 37 66 1 @SUBSTRUCTURE 1 noname 1