@MOLECULE DB03797 72 76 1 SMALL USER_CHARGES @ATOM 1 P1 7.6378 3.5538 -0.8149 P 1 noname 0.0386 2 O1 6.2769 3.9136 -0.4087 O.2 1 noname -0.1917 3 O2 8.1097 4.6982 -1.8407 O.3 1 noname -0.1016 4 O3 7.5122 2.0603 -1.3738 O.3 1 noname -0.1495 5 O4 8.5335 3.5705 0.4946 O.3 1 noname -0.1615 6 P2 9.6652 4.8965 -2.1620 P 1 noname -0.0967 7 C1 8.5286 1.5525 -2.2267 C.3 1 noname 0.0916 8 O5 9.8543 6.1967 -2.8252 O.2 1 noname -0.3582 9 O6 10.0446 3.7362 -3.1720 O.3 1 noname -0.2466 10 O7 10.5237 4.8624 -0.8297 O.3 1 noname -0.3582 11 C2 8.1599 0.1139 -2.6144 C.3 1 noname 0.1173 12 C3 11.4252 3.4117 -3.2141 C.3 1 noname 0.0788 13 O8 9.0181 -0.4176 -3.6256 O.3 1 noname -0.3196 14 C4 8.2964 -0.8472 -1.4298 C.3 1 noname 0.1174 15 C5 11.5663 2.0531 -3.9171 C.3 1 noname 0.1119 16 C6 8.7764 -1.8328 -3.5743 C.3 1 noname 0.1745 17 O9 7.1980 -0.7641 -0.5233 O.3 1 noname -0.3871 18 C7 8.3827 -2.2166 -2.1229 C.3 1 noname 0.1595 19 O10 10.7570 1.9669 -5.0960 O.3 1 noname -0.3483 20 C8 13.0200 1.8642 -4.3405 C.3 1 noname 0.1126 21 N1 9.8605 -2.5755 -4.1063 N.2 1 noname -0.0340 22 O11 7.1850 -3.0108 -2.0763 O.3 1 noname -0.3813 23 C9 11.4064 0.9832 -5.9029 C.3 1 noname 0.1590 24 O12 13.6563 0.9383 -3.4665 O.3 1 noname -0.3873 25 C10 12.8927 1.3709 -5.7818 C.3 1 noname 0.1258 26 C11 9.6008 -3.3374 -5.2376 C.2 1 noname 0.1583 27 C12 11.1084 -2.5229 -3.5093 C.2 1 noname 0.1507 28 N2 10.7993 0.9196 -7.2114 N.3 1 noname 0.0257 29 O13 13.7511 0.2835 -6.0982 O.3 1 noname -0.3857 30 C13 10.6293 -4.1335 -5.8288 C.2 1 noname 0.0406 31 C14 12.1985 -3.2923 -4.0104 C.2 1 noname 0.0303 32 C15 9.5236 0.5853 -7.4469 C.2 1 noname 0.1238 33 C16 11.3582 1.1794 -8.4303 C.2 1 noname -0.0362 34 C17 11.9065 -4.0839 -5.1658 C.2 1 noname -0.0054 35 C18 10.4010 -4.9417 -7.0230 C.3 1 noname 0.0233 36 N3 8.5130 0.2230 -6.5834 N.2 1 noname -0.2441 37 C19 9.3140 0.6701 -8.8249 C.2 1 noname 0.0254 38 N4 10.4611 1.0316 -9.4207 N.2 1 noname -0.2172 39 N5 9.9899 -4.0753 -8.1266 N.3 1 noname -0.3263 40 C20 7.2710 -0.0524 -7.0791 C.2 1 noname 0.0503 41 C21 8.0353 0.3915 -9.3376 C.2 1 noname 0.0729 42 N6 7.0619 0.0407 -8.4338 N.2 1 noname -0.2575 43 N7 7.7770 0.4649 -10.6505 N.3 1 noname -0.1031 44 H1 8.7195 2.6688 0.7665 H 1 noname 0.2283 45 H2 8.4946 2.1684 -3.1253 H 1 noname 0.0605 46 H3 9.4341 1.5221 -1.6207 H 1 noname 0.0605 47 H4 7.1525 0.1539 -3.0288 H 1 noname 0.0659 48 H5 11.8902 4.1735 -3.8398 H 1 noname 0.0593 49 H6 11.7347 3.2960 -2.1754 H 1 noname 0.0593 50 H7 9.1101 -0.6170 -0.7420 H 1 noname 0.0659 51 H8 11.1995 1.2633 -3.2616 H 1 noname 0.0656 52 H9 7.9986 -2.0738 -4.2989 H 1 noname 0.1331 53 H10 7.5251 -0.7888 0.3789 H 1 noname 0.2106 54 H11 9.0341 -2.9183 -1.6021 H 1 noname 0.0724 55 H12 13.6810 2.7250 -4.2399 H 1 noname 0.0657 56 H13 6.9429 -3.1713 -1.1613 H 1 noname 0.2110 57 H14 11.2250 -0.0488 -5.6027 H 1 noname 0.0853 58 H15 13.4845 1.1882 -2.5557 H 1 noname 0.2106 59 H16 13.2589 2.0889 -6.5157 H 1 noname 0.0674 60 H17 8.5958 -3.3107 -5.6589 H 1 noname 0.1266 61 H18 11.2330 -1.8740 -2.6424 H 1 noname 0.1263 62 H19 14.0692 -0.1195 -5.2871 H 1 noname 0.2107 63 H20 13.1835 -3.2766 -3.5440 H 1 noname 0.0680 64 H21 12.3961 1.4699 -8.5932 H 1 noname 0.1016 65 H22 12.7151 -4.6929 -5.5700 H 1 noname 0.0630 66 H23 11.3638 -5.3706 -7.3010 H 1 noname 0.0478 67 H24 9.5564 -5.5948 -6.8037 H 1 noname 0.0478 68 H25 9.0282 -3.7760 -8.2024 H 1 noname 0.1187 69 H26 10.6675 -3.7760 -8.8131 H 1 noname 0.1187 70 H27 6.4629 -0.3407 -6.4068 H 1 noname 0.1062 71 H28 6.8214 0.4925 -10.9763 H 1 noname 0.1258 72 H29 8.5378 0.4925 -11.3141 H 1 noname 0.1258 @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 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 30 34 2 36 30 35 1 37 31 34 1 38 32 36 2 39 32 37 1 40 33 38 2 41 35 39 1 42 36 40 1 43 37 41 2 44 37 38 1 45 40 42 2 46 41 43 1 47 41 42 1 48 5 44 1 49 7 45 1 50 7 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 18 54 1 59 20 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 25 59 1 64 26 60 1 65 27 61 1 66 29 62 1 67 31 63 1 68 33 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 39 68 1 73 39 69 1 74 40 70 1 75 43 71 1 76 43 72 1 @SUBSTRUCTURE 1 noname 1