@MOLECULE DB04788 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.8610 0.0508 0.7059 S.3 1 noname -0.1118 2 C1 2.6640 0.2360 0.3442 C.3 1 noname 0.2133 3 C2 0.1751 1.7363 0.4426 C.3 1 noname 0.0384 4 O1 3.2785 -0.8196 1.0682 O.3 1 noname -0.3691 5 C3 2.9510 -0.1746 -1.0667 C.2 1 noname 0.0552 6 C4 3.2543 1.5392 1.0234 C.3 1 noname 0.1345 7 C5 1.2240 2.8934 0.6419 C.3 1 noname 0.1912 8 O2 4.0141 0.1024 -1.6683 O.2 1 noname -0.2827 9 N1 2.1491 -1.0482 -1.7208 N.3 1 noname -0.0761 10 O3 2.2246 2.3963 1.6087 O.3 1 noname -0.3502 11 C6 4.1858 2.5403 0.2706 C.3 1 noname 0.1154 12 C7 0.4633 4.0713 1.1556 C.2 1 noname 0.1535 13 C8 1.8581 3.4720 -0.6965 C.3 1 noname 0.1304 14 O4 4.8763 3.2947 1.2791 O.3 1 noname -0.2023 15 C9 3.4254 3.5264 -0.6972 C.3 1 noname 0.0652 16 O5 0.6802 4.5898 2.2686 O.2 1 noname -0.2427 17 O6 -0.5176 4.6799 0.4150 O.3 1 noname -0.2086 18 O7 1.1731 3.2427 -1.9547 O.3 1 noname -0.1485 19 C10 6.1885 2.7812 1.5174 C.2 1 noname 0.1404 20 N2 3.7536 4.9388 -0.4837 N.3 1 noname -0.3231 21 P1 1.6602 2.0648 -2.8626 P 1 noname 0.0164 22 O8 6.9269 3.3234 2.3679 O.2 1 noname -0.2548 23 C11 6.6667 1.6233 0.7676 C.3 1 noname 0.0220 24 O9 0.8529 2.0114 -4.0538 O.2 1 noname -0.1963 25 O10 3.1333 2.2910 -3.2506 O.3 1 noname -0.1643 26 O11 1.5299 0.7366 -2.0942 O.3 1 noname -0.1643 27 H1 -0.1014 1.8404 -0.6066 H 1 noname 0.0418 28 H2 -0.5587 1.9400 1.2224 H 1 noname 0.0418 29 H3 3.1848 -0.6587 2.0099 H 1 noname 0.2126 30 H4 3.8673 1.0450 1.7771 H 1 noname 0.0677 31 H5 1.2057 -0.7825 -1.9647 H 1 noname 0.1272 32 H6 2.4944 -1.9655 -1.9647 H 1 noname 0.1272 33 H7 4.9251 1.9943 -0.3154 H 1 noname 0.0656 34 H8 1.5190 4.5022 -0.8054 H 1 noname 0.0668 35 H9 3.8183 3.2211 -1.6670 H 1 noname 0.0519 36 H10 -1.1618 5.0795 1.0040 H 1 noname 0.2214 37 H11 4.7187 5.2275 -0.4101 H 1 noname 0.1188 38 H12 3.0147 5.6235 -0.4101 H 1 noname 0.1188 39 H13 6.9871 0.8473 1.4628 H 1 noname 0.0336 40 H14 5.8623 1.2394 0.1401 H 1 noname 0.0336 41 H15 7.5075 1.9187 0.1401 H 1 noname 0.0336 42 H16 3.6647 2.3726 -2.4553 H 1 noname 0.2283 43 H17 1.5469 0.9100 -1.1502 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 7 10 1 14 11 14 1 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 13 15 1 20 14 19 1 21 15 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 21 24 2 26 21 25 1 27 21 26 1 28 3 27 1 29 3 28 1 30 4 29 1 31 6 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 13 34 1 36 15 35 1 37 17 36 1 38 20 37 1 39 20 38 1 40 23 39 1 41 23 40 1 42 23 41 1 43 25 42 1 44 26 43 1 @SUBSTRUCTURE 1 noname 1