@MOLECULE DB04482 62 64 1 SMALL USER_CHARGES @ATOM 1 P1 -4.5429 -3.0329 -1.9541 P 1 noname 0.0309 2 O1 -5.6204 -2.3981 -2.7306 O.2 1 noname -0.1927 3 O2 -5.0261 -4.0754 -0.8163 O.3 1 noname -0.1230 4 O3 -3.7301 -1.8213 -1.2615 O.3 1 noname -0.1500 5 O4 -3.6080 -3.8270 -2.9755 O.3 1 noname -0.1620 6 C1 -5.6406 -5.3881 -1.0555 C.3 1 noname 0.2726 7 C2 -2.4227 -2.2319 -0.8474 C.3 1 noname 0.0914 8 O5 -5.6038 -6.0569 0.2655 O.3 1 noname -0.3319 9 C3 -7.0941 -5.1203 -1.3839 C.2 1 noname 0.1667 10 C4 -4.9648 -6.2623 -2.1778 C.3 1 noname 0.0414 11 C5 -1.5631 -1.1275 -0.2418 C.3 1 noname 0.1127 12 C6 -4.5767 -7.0535 0.6107 C.3 1 noname 0.1181 13 O6 -7.8604 -4.6031 -0.5337 O.2 1 noname -0.2332 14 O7 -7.6874 -5.4113 -2.5744 O.3 1 noname -0.2012 15 C7 -5.0796 -7.7796 -1.8700 C.3 1 noname 0.0884 16 O8 -2.3048 -0.5166 0.7919 O.3 1 noname -0.3508 17 C8 -0.2556 -1.6106 0.4118 C.3 1 noname 0.1124 18 C9 -4.5494 -8.1879 -0.4592 C.3 1 noname 0.1091 19 C10 -3.2280 -6.5495 1.2046 C.3 1 noname 0.1060 20 O9 -4.4356 -8.4766 -2.9308 O.3 1 noname -0.3900 21 C11 -1.2989 0.2735 1.4030 C.3 1 noname 0.1514 22 O10 0.8388 -1.5827 -0.5072 O.3 1 noname -0.3873 23 C12 -0.0857 -0.6538 1.6125 C.3 1 noname 0.1230 24 O11 -3.3156 -8.8865 -0.5680 O.3 1 noname -0.3875 25 O12 -3.4204 -5.4296 2.0322 O.3 1 noname -0.3878 26 C13 -2.1123 -6.1536 0.2160 C.3 1 noname 0.0718 27 N1 -1.8951 1.0447 2.4507 N.3 1 noname 0.0554 28 O13 1.1100 0.1182 1.5925 O.3 1 noname -0.3860 29 O14 -2.5117 -5.0933 -0.5827 O.3 1 noname -0.3934 30 C14 -2.3850 2.3050 2.1453 C.2 1 noname 0.1025 31 C15 -2.0290 0.5167 3.7186 C.2 1 noname -0.0516 32 O15 -2.3578 2.8456 1.0149 O.2 1 noname -0.2487 33 N2 -2.9645 3.0439 3.1300 N.2 1 noname -0.1587 34 C16 -2.6237 1.2645 4.7501 C.2 1 noname -0.0083 35 C17 -3.0774 2.5524 4.3968 C.2 1 noname -0.0358 36 N3 -3.6446 3.3201 5.3311 N.3 1 noname -0.1313 37 H1 -2.9791 -4.3611 -2.4847 H 1 noname 0.2283 38 H2 -2.6061 -2.9586 -0.0560 H 1 noname 0.0605 39 H3 -1.9327 -2.5428 -1.7700 H 1 noname 0.0605 40 H4 -5.5387 -6.0956 -3.0893 H 1 noname 0.0355 41 H5 -3.9002 -6.0298 -2.1538 H 1 noname 0.0355 42 H6 -1.3477 -0.4115 -1.0349 H 1 noname 0.0657 43 H7 -4.9709 -7.4675 1.5388 H 1 noname 0.0661 44 H8 -7.7406 -6.3639 -2.6811 H 1 noname 0.2215 45 H9 -6.1174 -8.1113 -1.9039 H 1 noname 0.0630 46 H10 -0.2245 -2.6669 0.6792 H 1 noname 0.0657 47 H11 -5.1787 -8.9733 -0.0407 H 1 noname 0.0656 48 H12 -2.8798 -7.3773 1.8223 H 1 noname 0.0653 49 H13 -4.5208 -9.4225 -2.7904 H 1 noname 0.2105 50 H14 -0.9485 1.1257 0.8208 H 1 noname 0.0816 51 H15 1.6655 -1.5615 -0.0197 H 1 noname 0.2106 52 H16 0.0402 -1.1525 2.5735 H 1 noname 0.0671 53 H17 -2.9776 -9.0779 0.3099 H 1 noname 0.2106 54 H18 -3.3739 -5.6998 2.9522 H 1 noname 0.2106 55 H19 -1.2704 -5.7633 0.7877 H 1 noname 0.0591 56 H20 -1.9626 -6.9790 -0.4801 H 1 noname 0.0591 57 H21 1.3895 0.2986 2.4930 H 1 noname 0.2107 58 H22 -2.7876 -4.3605 -0.0273 H 1 noname 0.2101 59 H23 -1.6641 -0.4932 3.9058 H 1 noname 0.0759 60 H24 -2.7266 0.8702 5.7611 H 1 noname 0.0666 61 H25 -3.1556 4.1301 5.6844 H 1 noname 0.1257 62 H26 -4.5626 3.0905 5.6844 H 1 noname 0.1257 @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 6 10 1 10 11 7 1 11 12 8 1 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 12 19 1 19 15 20 1 20 15 18 1 21 16 21 1 22 17 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 19 26 1 27 21 27 1 28 21 23 1 29 23 28 1 30 26 29 1 31 27 30 1 32 27 31 1 33 30 32 2 34 30 33 1 35 31 34 2 36 33 35 2 37 34 35 1 38 35 36 1 39 5 37 1 40 7 38 1 41 7 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 12 43 1 46 14 44 1 47 15 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 28 57 1 60 29 58 1 61 31 59 1 62 34 60 1 63 36 61 1 64 36 62 1 @SUBSTRUCTURE 1 noname 1