@MOLECULE DB04121 48 50 1 SMALL USER_CHARGES @ATOM 1 P1 7.6140 -2.8754 -3.0145 P 1 noname 0.0669 2 O1 8.7239 -2.4350 -3.8194 O.2 1 noname -0.1856 3 O2 7.9875 -2.7711 -1.5241 O.3 1 noname -0.0280 4 O3 7.2789 -4.3385 -3.3585 O.3 1 noname -0.1456 5 O4 6.3886 -1.9873 -3.2999 O.3 1 noname -0.1575 6 P2 8.3226 -1.3079 -1.1800 P 1 noname 0.0623 7 C1 6.1845 -4.7728 -2.5648 C.3 1 noname 0.0915 8 O5 8.6719 -1.2104 0.2136 O.2 1 noname -0.1871 9 O6 7.0973 -0.4199 -1.4654 O.3 1 noname -0.1585 10 O7 9.5096 -0.8370 -2.0409 O.3 1 noname -0.1585 11 C2 5.8516 -6.2264 -2.9066 C.3 1 noname 0.1143 12 O8 5.5091 -6.3220 -4.2730 O.3 1 noname -0.3483 13 C3 4.6045 -6.6613 -2.1292 C.3 1 noname 0.1318 14 C4 4.7156 -7.4974 -4.3035 C.3 1 noname 0.1578 15 O9 4.9721 -7.6065 -1.1353 O.3 1 noname -0.1482 16 C5 3.7119 -7.3362 -3.1680 C.3 1 noname 0.1270 17 N1 4.1326 -7.6780 -5.5847 N.3 1 noname -0.0064 18 P3 5.9834 -6.9658 -0.1666 P 1 noname 0.0165 19 O10 3.3214 -8.6173 -2.6960 O.3 1 noname -0.3856 20 C6 3.3407 -6.8108 -6.2394 C.2 1 noname -0.0115 21 C7 4.3624 -8.7404 -6.3854 C.2 1 noname -0.0358 22 O11 6.3561 -7.9243 0.8414 O.2 1 noname -0.1963 23 O12 5.3429 -5.7371 0.5054 O.3 1 noname -0.1643 24 O13 7.2365 -6.5288 -0.9478 O.3 1 noname -0.1643 25 N2 2.8299 -5.6061 -5.8483 N.3 1 noname 0.0929 26 C8 3.1133 -7.3761 -7.4942 C.2 1 noname 0.0554 27 N3 3.7284 -8.5602 -7.5694 N.2 1 noname -0.2138 28 C9 2.0660 -4.8942 -6.7325 C.2 1 noname 0.0423 29 C10 2.3295 -6.6344 -8.4065 C.2 1 noname 0.0561 30 N4 1.8464 -5.4206 -7.9802 N.2 1 noname -0.1701 31 N5 1.5577 -3.7402 -6.3965 N.2 1 noname -0.2387 32 O14 2.0659 -7.0994 -9.6462 O.3 1 noname -0.2485 33 H1 5.9982 -1.7044 -2.4698 H 1 noname 0.2283 34 H2 6.5413 -4.7412 -1.5353 H 1 noname 0.0605 35 H3 5.3410 -4.1528 -2.8685 H 1 noname 0.0605 36 H4 6.7068 -0.1369 -0.6353 H 1 noname 0.2283 37 H5 10.2265 -0.5526 -1.4692 H 1 noname 0.2283 38 H6 6.7192 -6.8638 -2.7360 H 1 noname 0.0657 39 H7 4.1167 -5.8605 -1.5735 H 1 noname 0.0671 40 H8 5.3302 -8.3932 -4.2141 H 1 noname 0.0852 41 H9 2.7638 -6.8531 -3.4044 H 1 noname 0.0674 42 H10 3.3212 -8.6182 -1.7360 H 1 noname 0.2107 43 H11 4.9655 -9.6081 -6.1179 H 1 noname 0.1016 44 H12 5.3924 -5.8319 1.4594 H 1 noname 0.2283 45 H13 7.9304 -6.2868 -0.3301 H 1 noname 0.2283 46 H14 3.0137 -5.2481 -4.9220 H 1 noname 0.0682 47 H15 1.5254 -3.6669 -5.3897 H 1 noname 0.1893 48 H16 2.0683 -8.0593 -9.6352 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 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 18 24 1 25 20 25 1 26 20 26 2 27 21 27 2 28 25 28 1 29 26 29 1 30 26 27 1 31 28 30 1 32 28 31 2 33 29 32 1 34 29 30 2 35 5 33 1 36 7 34 1 37 7 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 13 39 1 42 14 40 1 43 16 41 1 44 19 42 1 45 21 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 31 47 1 50 32 48 1 @SUBSTRUCTURE 1 noname 1