@MOLECULE DB02498 74 78 1 SMALL USER_CHARGES @ATOM 1 P1 5.3021 1.8283 -1.8970 P 1 noname 0.0671 2 O1 5.1994 1.7856 -0.4341 O.2 1 noname -0.1856 3 O2 5.3475 3.3226 -2.4713 O.3 1 noname -0.0271 4 O3 4.0124 1.1285 -2.5079 O.3 1 noname -0.1456 5 O4 6.5478 0.9630 -2.3637 O.3 1 noname -0.1575 6 P2 6.3471 4.4075 -1.8534 P 1 noname 0.0666 7 C1 4.1221 1.1563 -3.9303 C.3 1 noname 0.0915 8 O5 5.7885 5.7297 -2.1752 O.2 1 noname -0.1857 9 O6 7.8134 4.4066 -2.4773 O.3 1 noname -0.1472 10 O7 6.4124 4.2853 -0.2761 O.3 1 noname -0.1576 11 C2 3.0414 0.2663 -4.5206 C.3 1 noname 0.1130 12 C3 8.3617 3.1225 -2.7260 C.3 1 noname 0.0681 13 O8 1.7915 0.6932 -4.0037 O.3 1 noname -0.3483 14 C4 2.9956 0.4146 -6.0404 C.3 1 noname 0.1127 15 C5 9.7134 3.2778 -3.4191 C.3 1 noname 0.0180 16 C6 0.8664 0.1797 -4.9473 C.3 1 noname 0.1590 17 O9 3.5926 -0.7258 -6.6506 O.3 1 noname -0.3873 18 C7 1.4936 0.5541 -6.3046 C.3 1 noname 0.1258 19 C8 10.3080 1.9469 -3.8810 C.3 1 noname 0.0913 20 C9 10.7749 3.8900 -2.5050 C.3 1 noname 0.0082 21 N1 -0.4415 0.6598 -4.5940 N.3 1 noname 0.0257 22 O10 1.0043 -0.2810 -7.3449 O.3 1 noname -0.3857 23 O11 9.6347 1.4135 -5.0126 O.3 1 noname -0.3896 24 C10 11.7497 2.3274 -4.2208 C.3 1 noname 0.1303 25 C11 12.1179 3.3788 -3.1220 C.3 1 noname 0.1969 26 C12 -1.0343 0.4222 -3.4154 C.2 1 noname 0.1238 27 C13 -1.2961 1.4217 -5.3255 C.2 1 noname -0.0362 28 O12 11.8891 2.8536 -5.5401 O.3 1 noname -0.3838 29 N2 13.0421 2.8763 -2.1622 N.2 1 noname -0.0504 30 N3 -0.6079 -0.2856 -2.3104 N.2 1 noname -0.2441 31 C14 -2.2703 1.0654 -3.4445 C.2 1 noname 0.0254 32 N4 -2.4216 1.6762 -4.6310 N.2 1 noname -0.2172 33 C15 14.2511 3.5655 -2.0238 C.2 1 noname 0.1436 34 C16 12.7461 1.7292 -1.3926 C.2 1 noname 0.1212 35 C17 -1.4146 -0.3621 -1.2123 C.2 1 noname 0.0503 36 C18 -3.1024 0.9867 -2.3148 C.2 1 noname 0.0729 37 C19 15.2235 3.1157 -1.0820 C.2 1 noname 0.0525 38 C20 13.6591 1.2117 -0.4405 C.2 1 noname 0.0221 39 N5 -2.6332 0.2703 -1.2391 N.2 1 noname -0.2575 40 N6 -4.3015 1.5841 -2.2872 N.3 1 noname -0.1031 41 C21 16.4119 3.7526 -0.9039 C.2 1 noname 0.0168 42 C22 14.8644 1.9544 -0.3417 C.2 1 noname -0.0088 43 O13 16.5001 5.0540 -1.1065 O.3 1 noname -0.2590 44 N7 17.4407 3.0927 -0.5411 N.2 1 noname -0.2336 45 H1 7.0176 0.6367 -1.5928 H 1 noname 0.2283 46 H2 3.9101 2.1840 -4.2252 H 1 noname 0.0605 47 H3 5.0893 0.7110 -4.1631 H 1 noname 0.0605 48 H4 6.4227 3.3582 -0.0271 H 1 noname 0.2283 49 H5 3.1938 -0.7726 -4.2280 H 1 noname 0.0657 50 H6 8.5340 2.6833 -1.7434 H 1 noname 0.0580 51 H7 7.6765 2.6427 -3.4248 H 1 noname 0.0580 52 H8 3.5907 1.2109 -6.4876 H 1 noname 0.0657 53 H9 9.4880 3.9248 -4.2669 H 1 noname 0.0356 54 H10 0.6749 -0.8922 -4.8998 H 1 noname 0.0853 55 H11 3.9066 -1.3255 -5.9698 H 1 noname 0.2106 56 H12 1.2170 1.5225 -6.7217 H 1 noname 0.0674 57 H13 10.1866 1.1244 -3.1762 H 1 noname 0.0633 58 H14 10.7313 4.9726 -2.6240 H 1 noname 0.0335 59 H15 10.6586 3.4453 -1.5167 H 1 noname 0.0335 60 H16 1.1205 -1.2014 -7.0978 H 1 noname 0.2107 61 H17 9.6568 0.4545 -4.9753 H 1 noname 0.2105 62 H18 12.4181 1.4707 -4.3062 H 1 noname 0.0693 63 H19 12.7347 4.1958 -3.4966 H 1 noname 0.0982 64 H20 -1.1041 1.7812 -6.3364 H 1 noname 0.1016 65 H21 11.9554 2.1302 -6.1677 H 1 noname 0.2108 66 H22 14.4336 4.4436 -2.6433 H 1 noname 0.1270 67 H23 11.7879 1.2303 -1.5373 H 1 noname 0.1262 68 H24 -1.0919 -0.9172 -0.3315 H 1 noname 0.1062 69 H25 13.4536 0.3253 0.1596 H 1 noname 0.0681 70 H26 -4.3633 2.5921 -2.2768 H 1 noname 0.1258 71 H27 -5.1434 1.0263 -2.2768 H 1 noname 0.1258 72 H28 15.5947 1.5933 0.3825 H 1 noname 0.0634 73 H29 16.5308 5.5081 -0.2612 H 1 noname 0.2199 74 H30 17.4844 3.0647 0.4676 H 1 noname 0.1898 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 24 28 1 29 24 25 1 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 2 34 29 33 2 35 29 34 1 36 30 35 1 37 31 36 2 38 31 32 1 39 33 37 1 40 34 38 2 41 35 39 2 42 36 40 1 43 36 39 1 44 37 41 1 45 37 42 2 46 38 42 1 47 41 43 1 48 41 44 2 49 5 45 1 50 7 46 1 51 7 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 14 52 1 57 15 53 1 58 16 54 1 59 17 55 1 60 18 56 1 61 19 57 1 62 20 58 1 63 20 59 1 64 22 60 1 65 23 61 1 66 24 62 1 67 25 63 1 68 27 64 1 69 28 65 1 70 33 66 1 71 34 67 1 72 35 68 1 73 38 69 1 74 40 70 1 75 40 71 1 76 42 72 1 77 43 73 1 78 44 74 1 @SUBSTRUCTURE 1 noname 1