@MOLECULE DB04083 47 47 1 SMALL USER_CHARGES @ATOM 1 P1 -2.4464 -2.7577 -0.5356 P 1 noname 0.0155 2 O1 -3.3239 -2.9542 -1.6604 O.2 1 noname -0.1965 3 O2 -1.6771 -1.4350 -0.7097 O.3 1 noname -0.1511 4 O3 -1.4466 -3.9262 -0.4542 O.3 1 noname -0.1644 5 O4 -3.2772 -2.7016 0.7599 O.3 1 noname -0.1644 6 C1 -0.8119 -1.2412 0.3994 C.3 1 noname 0.0898 7 C2 -0.0825 0.0128 0.2343 C.2 1 noname 0.0033 8 C3 1.3522 0.0302 0.1706 C.2 1 noname 0.0190 9 C4 -0.7785 1.2637 0.1310 C.2 1 noname -0.0037 10 C5 2.0904 1.2503 0.0088 C.2 1 noname 0.0399 11 C6 2.0313 -1.1442 0.2665 C.2 1 noname 0.0132 12 N1 -0.0431 2.4290 -0.0248 N.2 1 noname -0.2526 13 O5 3.4392 1.2482 -0.0491 O.3 1 noname -0.2743 14 C7 1.3463 2.4703 -0.0891 C.2 1 noname 0.0300 15 N2 3.1535 -1.2816 -0.3229 N.2 1 noname -0.2719 16 C8 2.0390 3.7448 -0.2548 C.3 1 noname 0.0431 17 C9 3.8401 -2.4690 -0.2260 C.3 1 noname 0.0390 18 C10 5.1449 -2.3698 -1.0188 C.3 1 noname -0.0334 19 C11 5.9089 -3.6910 -0.9109 C.3 1 noname -0.0495 20 C12 7.2137 -3.5918 -1.7037 C.3 1 noname -0.0283 21 C13 7.9777 -4.9130 -1.5958 C.3 1 noname 0.0912 22 N3 9.2245 -4.8182 -2.3534 N.3 1 noname -0.3194 23 C14 7.1597 -5.9939 -2.1382 C.2 1 noname 0.1437 24 O6 6.8325 -6.9559 -1.4101 O.2 1 noname -0.2496 25 O7 6.7566 -5.9544 -3.4260 O.3 1 noname -0.2140 26 H1 -1.2700 -4.1326 0.4665 H 1 noname 0.2283 27 H2 -3.4676 -3.5945 1.0568 H 1 noname 0.2283 28 H3 -1.4544 -1.1289 1.2727 H 1 noname 0.0629 29 H4 -0.0802 -2.0482 0.3612 H 1 noname 0.0629 30 H5 -1.8658 1.3287 0.1709 H 1 noname 0.0843 31 H6 1.6653 -2.0007 0.8326 H 1 noname 0.0842 32 H7 3.7977 1.2477 0.8415 H 1 noname 0.2183 33 H8 2.2670 4.1644 0.7250 H 1 noname 0.0296 34 H9 2.9655 3.5858 -0.8065 H 1 noname 0.0296 35 H10 1.4015 4.4357 -0.8065 H 1 noname 0.0296 36 H11 4.0832 -2.5666 0.8321 H 1 noname 0.0514 37 H12 3.1963 -3.2051 -0.7074 H 1 noname 0.0514 38 H13 4.8683 -2.2509 -2.0664 H 1 noname 0.0285 39 H14 5.7551 -1.6124 -0.5268 H 1 noname 0.0285 40 H15 6.1855 -3.8099 0.1367 H 1 noname 0.0268 41 H16 5.2986 -4.4484 -1.4028 H 1 noname 0.0268 42 H17 6.9371 -3.4729 -2.7513 H 1 noname 0.0288 43 H18 7.8239 -2.8344 -1.2118 H 1 noname 0.0288 44 H19 8.2236 -5.1589 -0.5628 H 1 noname 0.0571 45 H20 9.7215 -5.6577 -2.6151 H 1 noname 0.1191 46 H21 9.5889 -3.9133 -2.6151 H 1 noname 0.1191 47 H22 6.6532 -6.8498 -3.7565 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 10 14 2 14 11 15 2 15 12 14 1 16 14 16 1 17 15 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 2 25 23 25 1 26 4 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 9 30 1 31 11 31 1 32 13 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 25 47 1 @SUBSTRUCTURE 1 noname 1