@MOLECULE DB01792 68 72 1 SMALL USER_CHARGES @ATOM 1 P1 7.2384 -1.4920 0.5767 P 1 noname 0.0217 2 O1 8.2847 -1.7536 1.5703 O.2 1 noname -0.1948 3 O2 5.8977 -1.0898 1.3354 O.3 1 noname -0.1473 4 O3 6.8808 -2.7523 -0.3119 O.3 1 noname -0.1513 5 O4 7.6960 -0.2870 -0.3553 O.3 1 noname -0.1633 6 C1 4.7925 -0.8061 0.4491 C.3 1 noname 0.1318 7 C2 8.0539 -3.0869 -1.0274 C.3 1 noname 0.0915 8 C3 3.5625 -0.4860 1.2774 C.3 1 noname 0.1271 9 C4 4.9720 0.5126 -0.3368 C.3 1 noname 0.1130 10 C5 7.7927 -4.2871 -1.9090 C.3 1 noname 0.1140 11 O5 3.4951 -1.2297 2.4892 O.3 1 noname -0.3856 12 C6 3.8094 1.0104 1.5145 C.3 1 noname 0.1590 13 O6 4.1741 1.5443 0.2390 O.3 1 noname -0.3483 14 C7 4.7591 0.3034 -1.8455 C.3 1 noname 0.0722 15 O7 8.9661 -4.5850 -2.6281 O.3 1 noname -0.3508 16 C8 7.4503 -5.5489 -1.1287 C.3 1 noname 0.1315 17 N1 2.6734 1.6364 2.0756 N.3 1 noname 0.0257 18 O8 4.9338 1.5386 -2.5239 O.3 1 noname -0.3934 19 C9 8.5877 -5.8257 -3.2151 C.3 1 noname 0.1514 20 O9 6.0687 -5.5663 -0.8081 O.3 1 noname -0.1482 21 C10 7.7516 -6.5930 -2.1708 C.3 1 noname 0.1243 22 C11 1.6352 2.1841 1.4140 C.2 1 noname 0.1238 23 C12 2.4397 1.7231 3.4008 C.2 1 noname -0.0362 24 N2 9.7483 -6.5460 -3.5713 N.3 1 noname 0.0573 25 P2 5.7408 -6.8481 -0.0199 P 1 noname 0.0165 26 O10 6.5829 -7.0867 -2.7767 O.3 1 noname -0.3860 27 N3 1.4059 2.3594 0.0825 N.2 1 noname -0.2441 28 C13 0.7315 2.5646 2.4078 C.2 1 noname 0.0254 29 N4 1.2327 2.2884 3.6125 N.2 1 noname -0.2172 30 C14 9.9396 -6.8568 -4.9014 C.2 1 noname 0.1091 31 C15 10.6569 -6.9168 -2.5805 C.2 1 noname -0.0431 32 O11 4.3381 -6.8658 0.3056 O.2 1 noname -0.1963 33 O12 6.5693 -6.8789 1.2778 O.3 1 noname -0.1643 34 O13 6.0843 -8.0801 -0.8776 O.3 1 noname -0.1643 35 C16 0.2256 2.9280 -0.3178 C.2 1 noname 0.0503 36 C17 -0.4902 3.1412 1.9911 C.2 1 noname 0.0729 37 O14 9.1227 -6.5090 -5.7813 O.2 1 noname -0.2474 38 N5 11.0795 -7.5719 -5.2115 N.2 1 noname -0.1286 39 C18 11.8294 -7.6621 -2.8701 C.2 1 noname 0.0228 40 N6 -0.6847 3.2952 0.6436 N.2 1 noname -0.2575 41 N7 -1.4200 3.5216 2.8779 N.3 1 noname -0.1031 42 C19 12.0061 -7.9728 -4.2451 C.2 1 noname 0.0411 43 O15 13.0955 -8.6724 -4.6276 O.3 1 noname -0.2572 44 H1 7.9763 0.4512 0.1907 H 1 noname 0.2283 45 H2 4.7562 -1.7047 -0.1668 H 1 noname 0.0671 46 H3 8.2536 -2.2335 -1.6755 H 1 noname 0.0605 47 H4 8.7829 -3.3797 -0.2718 H 1 noname 0.0605 48 H5 2.6021 -0.7808 0.8545 H 1 noname 0.0674 49 H6 5.9716 0.9293 -0.2133 H 1 noname 0.0657 50 H7 6.9921 -4.0235 -2.6001 H 1 noname 0.0657 51 H8 3.5062 -2.1687 2.2895 H 1 noname 0.2107 52 H9 4.5835 1.2661 2.2380 H 1 noname 0.0853 53 H10 5.5550 -0.3438 -2.2139 H 1 noname 0.0591 54 H11 3.7162 0.0302 -2.0063 H 1 noname 0.0591 55 H12 7.9275 -5.6784 -0.1573 H 1 noname 0.0671 56 H13 5.0336 2.2451 -1.8817 H 1 noname 0.2101 57 H14 8.0690 -5.6434 -4.1563 H 1 noname 0.0816 58 H15 8.1878 -7.5000 -1.7522 H 1 noname 0.0671 59 H16 3.1223 1.3875 4.1815 H 1 noname 0.1016 60 H17 5.9576 -7.3509 -2.0979 H 1 noname 0.2107 61 H18 10.4452 -6.6167 -1.5542 H 1 noname 0.0759 62 H19 6.7318 -7.7902 1.5322 H 1 noname 0.2283 63 H20 6.2911 -8.8217 -0.3041 H 1 noname 0.2283 64 H21 0.0158 3.0846 -1.3759 H 1 noname 0.1062 65 H22 12.5362 -7.9704 -2.0997 H 1 noname 0.0677 66 H23 -1.4393 4.4745 3.2121 H 1 noname 0.1258 67 H24 -2.1016 2.8554 3.2121 H 1 noname 0.1258 68 H25 13.5695 -8.9768 -3.8502 H 1 noname 0.2199 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 1 6 4 7 1 7 6 8 1 8 6 9 1 9 10 7 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 1 15 10 16 1 16 12 17 1 17 12 13 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 1 23 17 23 1 24 19 24 1 25 19 21 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 2 31 24 30 1 32 24 31 1 33 25 32 2 34 25 33 1 35 25 34 1 36 27 35 1 37 28 36 2 38 28 29 1 39 30 37 2 40 30 38 1 41 31 39 2 42 35 40 2 43 36 41 1 44 36 40 1 45 38 42 2 46 39 42 1 47 42 43 1 48 5 44 1 49 6 45 1 50 7 46 1 51 7 47 1 52 8 48 1 53 9 49 1 54 10 50 1 55 11 51 1 56 12 52 1 57 14 53 1 58 14 54 1 59 16 55 1 60 18 56 1 61 19 57 1 62 21 58 1 63 23 59 1 64 26 60 1 65 31 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 39 65 1 70 41 66 1 71 41 67 1 72 43 68 1 @SUBSTRUCTURE 1 noname 1