@MOLECULE DB04174 81 83 1 SMALL USER_CHARGES @ATOM 1 P1 -3.5305 -3.4049 -2.6269 P 1 noname 0.0746 2 O1 -4.0780 -4.5717 -1.9108 O.2 1 noname -0.1837 3 O2 -2.0576 -3.1513 -2.0380 O.3 1 noname -0.0256 4 O3 -4.5635 -2.2179 -2.3387 O.3 1 noname -0.1245 5 O4 -3.4895 -3.7627 -4.1729 O.3 1 noname -0.1564 6 P2 -0.9564 -2.3011 -2.8418 P 1 noname 0.0674 7 C1 -4.1239 -0.8694 -2.3978 C.3 1 noname 0.1976 8 O5 0.3222 -2.4569 -2.1355 O.2 1 noname -0.1856 9 O6 -1.3592 -0.7632 -2.8361 O.3 1 noname -0.1456 10 O7 -0.8297 -2.8502 -4.3209 O.3 1 noname -0.1575 11 O8 -5.2669 -0.2712 -3.0545 O.3 1 noname -0.3409 12 C2 -3.6931 -0.2356 -1.0275 C.3 1 noname 0.1331 13 C3 -0.6681 0.0968 -3.7392 C.3 1 noname 0.0915 14 C4 -5.5985 1.1369 -2.8818 C.3 1 noname 0.1124 15 N1 -3.0296 -1.1443 -0.1811 N.2 1 noname -0.2250 16 C5 -4.7604 0.7031 -0.3808 C.3 1 noname 0.1174 17 C6 -1.4435 1.4279 -3.7679 C.3 1 noname 0.1127 18 C7 -5.4079 1.6624 -1.4348 C.3 1 noname 0.1112 19 C8 -5.0483 2.0917 -3.9829 C.3 1 noname 0.0722 20 C9 -3.4432 -2.1071 0.5675 C.2 1 noname 0.0189 21 O9 -4.2233 1.3735 0.8175 O.3 1 noname -0.3326 22 O10 -1.4801 2.0698 -2.4888 O.3 1 noname -0.3508 23 C10 -0.8315 2.4390 -4.7401 C.3 1 noname 0.1124 24 O11 -6.7413 1.8941 -0.9675 O.3 1 noname -0.3874 25 O12 -5.5702 1.7075 -5.2464 O.3 1 noname -0.3934 26 O13 -4.7223 -2.3990 0.7160 O.3 1 noname -0.2660 27 C11 -2.5058 -2.8866 1.3275 C.3 1 noname -0.0002 28 C12 -5.1201 2.0845 1.7493 C.3 1 noname 0.2671 29 C13 -1.9291 3.3834 -2.8224 C.3 1 noname 0.1514 30 O14 -1.4951 2.3582 -5.9986 O.3 1 noname -0.3873 31 C14 -1.0407 3.7777 -4.0145 C.3 1 noname 0.1230 32 O15 -4.4037 2.6313 2.8730 O.3 1 noname -0.1242 33 C15 -5.5295 3.3791 1.2008 C.2 1 noname 0.1665 34 C16 -6.3125 1.2190 2.2950 C.3 1 noname 0.0008 35 N2 -2.0428 4.2827 -1.6900 N.3 1 noname 0.0573 36 O16 -1.6579 4.7787 -4.8120 O.3 1 noname -0.3860 37 P3 -3.4934 1.7467 3.7866 P 1 noname 0.0256 38 O17 -6.6513 3.8075 0.9797 O.2 1 noname -0.2333 39 O18 -4.5197 4.2214 0.8952 O.3 1 noname -0.2013 40 C17 -3.2988 4.7121 -1.3035 C.2 1 noname 0.1091 41 C18 -0.9198 4.6706 -0.9822 C.2 1 noname -0.0431 42 O19 -2.9119 2.5637 4.8200 O.2 1 noname -0.1941 43 O20 -2.3727 1.1168 2.9387 O.3 1 noname -0.1630 44 O21 -4.3395 0.6317 4.4289 O.3 1 noname -0.1630 45 O22 -4.3672 4.4628 -1.9123 O.2 1 noname -0.2474 46 N3 -3.4100 5.4744 -0.1756 N.2 1 noname -0.1286 47 C19 -1.0100 5.4888 0.1666 C.2 1 noname 0.0228 48 C20 -2.3201 5.8565 0.5445 C.2 1 noname 0.0411 49 O23 -2.5441 6.6127 1.6397 O.3 1 noname -0.2572 50 H1 -3.4867 -4.7166 -4.2806 H 1 noname 0.2283 51 H2 -3.2218 -0.7782 -3.0029 H 1 noname 0.0955 52 H3 -0.8309 -3.8101 -4.3071 H 1 noname 0.2283 53 H4 -2.8162 0.3989 -1.1563 H 1 noname 0.0634 54 H5 0.3117 0.2750 -3.2960 H 1 noname 0.0605 55 H6 -0.7453 -0.3714 -4.7205 H 1 noname 0.0605 56 H7 -6.6723 1.0647 -3.0551 H 1 noname 0.0657 57 H8 -5.5734 0.1158 0.0460 H 1 noname 0.0657 58 H9 -2.4741 1.1823 -4.0239 H 1 noname 0.0657 59 H10 -4.7840 2.5546 -1.4877 H 1 noname 0.0657 60 H11 -5.4466 3.0900 -3.8016 H 1 noname 0.0591 61 H12 -3.9717 1.9404 -4.0614 H 1 noname 0.0591 62 H13 0.2007 2.2676 -5.0456 H 1 noname 0.0657 63 H14 -6.7482 1.8953 -0.0075 H 1 noname 0.2106 64 H15 -5.5944 0.7496 -5.3048 H 1 noname 0.2101 65 H16 -4.9331 -2.4471 1.6513 H 1 noname 0.2195 66 H17 -2.6867 -2.7362 2.3918 H 1 noname 0.0317 67 H18 -2.6287 -3.9418 1.0837 H 1 noname 0.0317 68 H19 -1.4907 -2.5732 1.0837 H 1 noname 0.0317 69 H20 -2.9926 3.4006 -3.0606 H 1 noname 0.0816 70 H21 -1.6202 1.4364 -6.2357 H 1 noname 0.2106 71 H22 -0.1143 4.3009 -3.7779 H 1 noname 0.0671 72 H23 -6.2994 1.2285 3.3848 H 1 noname 0.0291 73 H24 -7.2555 1.6343 1.9393 H 1 noname 0.0291 74 H25 -6.2099 0.1938 1.9393 H 1 noname 0.0291 75 H26 -2.0636 5.4365 -4.2426 H 1 noname 0.2107 76 H27 -4.1230 4.5523 1.7044 H 1 noname 0.2215 77 H28 0.0521 4.3260 -1.3355 H 1 noname 0.0759 78 H29 -1.7054 0.7417 3.5181 H 1 noname 0.2283 79 H30 -4.2871 0.7007 5.3849 H 1 noname 0.2283 80 H31 -0.1305 5.8137 0.7224 H 1 noname 0.0677 81 H32 -2.6988 6.0423 2.3962 H 1 noname 0.2199 @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 2 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 1 27 20 27 1 28 28 21 1 29 22 29 1 30 23 30 1 31 23 31 1 32 28 32 1 33 28 33 1 34 28 34 1 35 29 35 1 36 29 31 1 37 31 36 1 38 32 37 1 39 33 38 2 40 33 39 1 41 35 40 1 42 35 41 1 43 37 42 2 44 37 43 1 45 37 44 1 46 40 45 2 47 40 46 1 48 41 47 2 49 46 48 2 50 47 48 1 51 48 49 1 52 5 50 1 53 7 51 1 54 10 52 1 55 12 53 1 56 13 54 1 57 13 55 1 58 14 56 1 59 16 57 1 60 17 58 1 61 18 59 1 62 19 60 1 63 19 61 1 64 23 62 1 65 24 63 1 66 25 64 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 29 69 1 72 30 70 1 73 31 71 1 74 34 72 1 75 34 73 1 76 34 74 1 77 36 75 1 78 39 76 1 79 41 77 1 80 43 78 1 81 44 79 1 82 47 80 1 83 49 81 1 @SUBSTRUCTURE 1 noname 1