@MOLECULE DB03478 64 67 1 SMALL USER_CHARGES @ATOM 1 P1 9.4611 -1.0041 3.6104 P 1 noname 0.0671 2 O1 9.6378 -2.1562 4.5024 O.2 1 noname -0.1856 3 O2 8.0312 -0.3645 3.9736 O.3 1 noname -0.0270 4 O3 9.6859 -1.6210 2.1497 O.3 1 noname -0.1456 5 O4 10.6315 0.0131 3.9494 O.3 1 noname -0.1575 6 P2 7.6849 1.1119 3.4590 P 1 noname 0.0671 7 C1 9.1072 -1.0374 0.9897 C.3 1 noname 0.0915 8 O5 6.4932 1.6109 4.1624 O.2 1 noname -0.1856 9 O6 7.3405 0.9673 1.9189 O.3 1 noname -0.1456 10 O7 8.8962 2.0994 3.7232 O.3 1 noname -0.1575 11 C2 9.4906 -1.8294 -0.2693 C.3 1 noname 0.1138 12 C3 7.5130 2.1454 1.1472 C.3 1 noname 0.0915 13 O8 8.8763 -1.3142 -1.4316 O.3 1 noname -0.3414 14 C4 10.9799 -1.7788 -0.5804 C.3 1 noname 0.1144 15 C5 7.4950 1.7497 -0.3361 C.3 1 noname 0.1130 16 C6 9.5049 -2.0588 -2.4537 C.3 1 noname 0.1847 17 O9 11.6581 -2.7596 0.1905 O.3 1 noname -0.3873 18 C7 10.9766 -2.1982 -2.0487 C.3 1 noname 0.1462 19 O10 6.4742 0.7926 -0.6449 O.3 1 noname -0.3483 20 C8 7.2150 3.0067 -1.1504 C.3 1 noname 0.1127 21 O11 8.9121 -3.3467 -2.5340 O.3 1 noname -0.3656 22 O12 11.3695 -3.5588 -2.1532 O.3 1 noname -0.1998 23 C9 6.2168 1.0007 -2.0350 C.3 1 noname 0.1590 24 O13 8.4231 3.4491 -1.7555 O.3 1 noname -0.3873 25 C10 6.1631 2.5362 -2.1514 C.3 1 noname 0.1258 26 C11 12.4654 -3.8919 -2.8676 C.2 1 noname 0.1414 27 N1 5.0750 0.2329 -2.4686 N.3 1 noname 0.0257 28 O14 6.4066 2.9716 -3.4813 O.3 1 noname -0.3857 29 O15 12.8112 -5.0896 -2.9596 O.2 1 noname -0.2546 30 C12 13.2467 -2.8534 -3.5329 C.3 1 noname 0.0220 31 C13 5.0043 -1.1124 -2.4187 C.2 1 noname 0.1238 32 C14 3.8901 0.6644 -2.9803 C.2 1 noname -0.0362 33 N2 5.9143 -2.0439 -2.0017 N.2 1 noname -0.2441 34 C15 3.7323 -1.4643 -2.8842 C.2 1 noname 0.0254 35 N3 3.0610 -0.3668 -3.2367 N.2 1 noname -0.2172 36 C16 5.5776 -3.3716 -2.0208 C.2 1 noname 0.0503 37 C17 3.3822 -2.8320 -2.8982 C.2 1 noname 0.0729 38 N4 4.3255 -3.7253 -2.4618 N.2 1 noname -0.2575 39 N5 2.1777 -3.2396 -3.3206 N.3 1 noname -0.1031 40 H1 10.7216 0.0913 4.9019 H 1 noname 0.2283 41 H2 8.0306 -1.1343 1.1303 H 1 noname 0.0605 42 H3 9.5600 -0.0489 0.9134 H 1 noname 0.0605 43 H4 9.0238 2.2034 4.6689 H 1 noname 0.2283 44 H5 9.1237 -2.8432 -0.1092 H 1 noname 0.0657 45 H6 6.6370 2.7619 1.3490 H 1 noname 0.0605 46 H7 8.5084 2.5160 1.3919 H 1 noname 0.0605 47 H8 11.4996 -0.8529 -0.3340 H 1 noname 0.0658 48 H9 8.4253 1.2452 -0.5974 H 1 noname 0.0657 49 H10 9.3266 -1.5727 -3.4128 H 1 noname 0.0949 50 H11 11.5315 -2.5765 1.1243 H 1 noname 0.2106 51 H12 11.6876 -1.6682 -2.6825 H 1 noname 0.0692 52 H13 6.9124 3.8983 -0.6012 H 1 noname 0.0657 53 H14 8.7571 -3.6834 -1.6485 H 1 noname 0.2134 54 H15 6.9589 0.5582 -2.6995 H 1 noname 0.0853 55 H16 9.0567 3.6811 -1.0726 H 1 noname 0.2106 56 H17 5.1853 2.9926 -1.9972 H 1 noname 0.0674 57 H18 6.5115 2.2081 -4.0538 H 1 noname 0.2107 58 H19 13.7226 -2.2207 -2.7837 H 1 noname 0.0336 59 H20 14.0116 -3.3170 -4.1559 H 1 noname 0.0336 60 H21 12.5891 -2.2470 -4.1559 H 1 noname 0.0336 61 H22 3.6360 1.7086 -3.1625 H 1 noname 0.1016 62 H23 6.2895 -4.1291 -1.6928 H 1 noname 0.1062 63 H24 1.4433 -2.5648 -3.4798 H 1 noname 0.1258 64 H25 2.0042 -4.2218 -3.4798 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 22 26 1 27 23 27 1 28 23 25 1 29 25 28 1 30 26 29 2 31 26 30 1 32 27 31 1 33 27 32 1 34 31 33 2 35 31 34 1 36 32 35 2 37 33 36 1 38 34 37 2 39 34 35 1 40 36 38 2 41 37 39 1 42 37 38 1 43 5 40 1 44 7 41 1 45 7 42 1 46 10 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 14 47 1 51 15 48 1 52 16 49 1 53 17 50 1 54 18 51 1 55 20 52 1 56 21 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 28 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 36 62 1 66 39 63 1 67 39 64 1 @SUBSTRUCTURE 1 noname 1