@MOLECULE DB03186 77 81 1 SMALL USER_CHARGES @ATOM 1 P1 7.3905 -0.7467 2.0238 P 1 noname 0.0680 2 O1 7.6842 -1.7708 3.0362 O.2 1 noname -0.1854 3 O2 6.5053 -1.3937 0.8661 O.3 1 noname -0.0268 4 O3 8.7752 -0.1675 1.4998 O.3 1 noname -0.1432 5 O4 6.6426 0.4621 2.7174 O.3 1 noname -0.1574 6 P2 5.8970 -0.4756 -0.2954 P 1 noname 0.0672 7 C1 9.4274 -0.7123 0.3441 C.3 1 noname 0.1057 8 O5 4.8523 -1.2627 -0.9629 O.2 1 noname -0.1856 9 O6 7.0582 -0.1071 -1.3175 O.3 1 noname -0.1456 10 O7 5.2621 0.8351 0.3207 O.3 1 noname -0.1575 11 C2 9.3347 -2.2167 0.0131 C.3 1 noname 0.1113 12 C3 10.8757 -0.4541 0.7164 C.3 1 noname 0.0180 13 C4 6.6907 0.7273 -2.4201 C.3 1 noname 0.0915 14 O8 10.4522 -2.7978 0.6858 O.3 1 noname -0.3536 15 C5 9.3142 -2.5357 -1.5040 C.3 1 noname 0.0914 16 C6 11.5461 -1.8489 0.7591 C.3 1 noname 0.1256 17 C7 8.0159 1.0284 -3.1494 C.3 1 noname 0.1143 18 O9 9.2276 -3.9407 -1.6912 O.3 1 noname -0.1525 19 N1 12.6972 -2.1738 -0.0773 N.3 1 noname 0.0562 20 O10 8.5181 -0.1415 -3.7852 O.3 1 noname -0.3482 21 C8 7.9513 2.1146 -4.2334 C.3 1 noname 0.1318 22 P3 9.2072 -4.2575 -3.1981 P 1 noname 0.0149 23 C9 13.1360 -3.4993 -0.0674 C.2 1 noname 0.1086 24 C10 13.4076 -1.2468 -0.8310 C.2 1 noname -0.0438 25 C11 9.5345 0.3592 -4.6491 C.3 1 noname 0.1590 26 O11 8.4012 3.3544 -3.6953 O.3 1 noname -0.1482 27 C12 8.8865 1.5792 -5.3299 C.3 1 noname 0.1271 28 O12 9.1195 -5.6822 -3.3879 O.2 1 noname -0.1967 29 O13 7.9889 -3.5769 -3.8493 O.3 1 noname -0.1645 30 O14 10.4990 -3.7313 -3.8509 O.3 1 noname -0.1645 31 O15 12.4959 -4.3705 0.5602 O.2 1 noname -0.2476 32 N2 14.2825 -3.8397 -0.7566 N.2 1 noname -0.1288 33 C13 14.5836 -1.5549 -1.5681 C.2 1 noname 0.0227 34 N3 10.0049 -0.7224 -5.4851 N.3 1 noname 0.0257 35 P4 8.3351 4.4410 -4.7846 P 1 noname 0.0165 36 O16 9.8723 2.4957 -5.7985 O.3 1 noname -0.3856 37 C14 14.9925 -2.9241 -1.4945 C.2 1 noname 0.0410 38 C15 11.0346 -1.5331 -5.1920 C.2 1 noname 0.1238 39 C16 9.4515 -1.1842 -6.6379 C.2 1 noname -0.0362 40 O17 8.7900 5.6943 -4.2406 O.2 1 noname -0.1963 41 O18 6.8822 4.5905 -5.2730 O.3 1 noname -0.1643 42 O19 9.2353 4.0377 -5.9672 O.3 1 noname -0.1643 43 O20 16.0959 -3.3232 -2.1621 O.3 1 noname -0.2572 44 N4 11.8997 -1.5331 -4.1284 N.2 1 noname -0.2441 45 C17 11.0965 -2.4971 -6.2023 C.2 1 noname 0.0254 46 N5 10.1294 -2.2671 -7.0894 N.2 1 noname -0.2172 47 C18 12.8483 -2.5046 -4.0482 C.2 1 noname 0.0503 48 C19 12.0813 -3.5020 -6.1156 C.2 1 noname 0.0729 49 N6 12.9059 -3.4419 -5.0288 N.2 1 noname -0.2575 50 N7 12.2012 -4.4599 -7.0449 N.3 1 noname -0.1031 51 H1 6.7001 0.3691 3.6711 H 1 noname 0.2283 52 H2 8.9346 -0.2207 -0.4947 H 1 noname 0.0643 53 H3 5.2873 0.7830 1.2790 H 1 noname 0.2283 54 H4 8.4278 -2.6775 0.4046 H 1 noname 0.0656 55 H5 11.3252 0.1094 -0.1012 H 1 noname 0.0335 56 H6 10.8830 -0.0471 1.7275 H 1 noname 0.0335 57 H7 6.0596 0.1220 -3.0708 H 1 noname 0.0605 58 H8 6.3044 1.6531 -1.9937 H 1 noname 0.0605 59 H9 8.3929 -2.1333 -1.9253 H 1 noname 0.0605 60 H10 10.2773 -2.2492 -1.9265 H 1 noname 0.0605 61 H11 12.1328 -1.9649 1.6703 H 1 noname 0.0788 62 H12 8.7148 1.3314 -2.3698 H 1 noname 0.0657 63 H13 6.9565 2.3766 -4.5939 H 1 noname 0.0671 64 H14 13.0230 -0.2269 -0.8447 H 1 noname 0.0759 65 H15 10.4587 0.6396 -4.1437 H 1 noname 0.0853 66 H16 8.3795 1.4109 -6.2800 H 1 noname 0.0674 67 H17 7.4016 -3.2488 -3.1644 H 1 noname 0.2283 68 H18 11.1227 -3.4772 -3.1667 H 1 noname 0.2283 69 H19 15.1267 -0.8039 -2.1419 H 1 noname 0.0677 70 H20 10.3116 2.9041 -5.0490 H 1 noname 0.2107 71 H21 8.5841 -0.7466 -7.1321 H 1 noname 0.1016 72 H22 6.2948 4.6509 -4.5161 H 1 noname 0.2283 73 H23 9.2788 3.0804 -6.0244 H 1 noname 0.2283 74 H24 16.7784 -3.5701 -1.5337 H 1 noname 0.2199 75 H25 13.5490 -2.5315 -3.2137 H 1 noname 0.1062 76 H26 11.3784 -4.9294 -7.3952 H 1 noname 0.1258 77 H27 13.1143 -4.7122 -7.3952 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 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 11 15 1 15 12 16 1 16 17 13 1 17 14 16 1 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 22 28 2 29 22 29 1 30 22 30 1 31 23 31 2 32 23 32 1 33 24 33 2 34 25 34 1 35 25 27 1 36 26 35 1 37 27 36 1 38 32 37 2 39 33 37 1 40 34 38 1 41 34 39 1 42 35 40 2 43 35 41 1 44 35 42 1 45 37 43 1 46 38 44 2 47 38 45 1 48 39 46 2 49 44 47 1 50 45 48 2 51 45 46 1 52 47 49 2 53 48 50 1 54 48 49 1 55 5 51 1 56 7 52 1 57 10 53 1 58 11 54 1 59 12 55 1 60 12 56 1 61 13 57 1 62 13 58 1 63 15 59 1 64 15 60 1 65 16 61 1 66 17 62 1 67 21 63 1 68 24 64 1 69 25 65 1 70 27 66 1 71 29 67 1 72 30 68 1 73 33 69 1 74 36 70 1 75 39 71 1 76 41 72 1 77 42 73 1 78 43 74 1 79 47 75 1 80 50 76 1 81 50 77 1 @SUBSTRUCTURE 1 noname 1