@MOLECULE DB01661 69 72 1 SMALL USER_CHARGES @ATOM 1 P1 6.5370 -6.1331 10.2708 P 1 noname 0.1090 2 O1 6.4661 -5.6026 11.6488 O.2 1 noname -0.1763 3 O2 5.0440 -6.6047 9.9016 O.3 1 noname -0.0201 4 O3 7.2575 -4.9812 9.4094 O.3 1 noname -0.0210 5 O4 7.4774 -7.3952 10.3878 O.3 1 noname -0.1517 6 P2 4.7810 -7.5978 8.6712 P 1 noname 0.0686 7 P3 6.9943 -4.7352 7.9196 P 1 noname 0.0637 8 O5 3.4296 -8.1673 8.7467 O.2 1 noname -0.1855 9 O6 4.9423 -6.7097 7.3696 O.3 1 noname -0.1455 10 O7 5.8108 -8.8120 8.7198 O.3 1 noname -0.1575 11 O8 7.8018 -3.6330 7.4651 O.2 1 noname -0.1869 12 O9 5.5055 -4.4018 7.7096 O.3 1 noname -0.1584 13 O10 7.3549 -6.0003 7.1189 O.3 1 noname -0.1584 14 C1 5.3063 -7.4083 6.1885 C.3 1 noname 0.0915 15 C2 5.7776 -6.3809 5.1440 C.3 1 noname 0.1130 16 O11 4.9712 -5.1986 5.1003 O.3 1 noname -0.3483 17 C3 5.7637 -7.0008 3.7522 C.3 1 noname 0.1127 18 C4 5.1768 -4.6937 3.7784 C.3 1 noname 0.1590 19 O12 7.1101 -7.3065 3.3831 O.3 1 noname -0.3873 20 C5 5.0877 -5.9315 2.8864 C.3 1 noname 0.1258 21 N1 4.2300 -3.6825 3.4536 N.3 1 noname 0.0028 22 O13 5.7308 -5.7528 1.6331 O.3 1 noname -0.3857 23 C6 2.8917 -3.7577 3.5053 C.2 1 noname 0.0138 24 C7 4.5767 -2.4335 3.0777 C.2 1 noname -0.0275 25 N2 2.0408 -4.7788 3.7985 N.2 1 noname -0.2113 26 C8 2.4306 -2.4860 3.1915 C.2 1 noname 0.0821 27 N3 3.4720 -1.6863 2.9146 N.2 1 noname -0.2054 28 C9 0.6935 -4.5676 3.7929 C.2 1 noname -0.0113 29 C10 1.0729 -2.2724 3.2367 C.2 1 noname 0.0096 30 N4 0.2255 -3.3036 3.5056 N.3 1 noname 0.0275 31 N5 0.7315 -1.0509 3.0481 N.2 1 noname -0.2499 32 C11 -1.2049 -3.2221 3.6118 C.3 1 noname 0.1499 33 O14 -1.5552 -2.7687 4.9130 O.3 1 noname -0.3509 34 C12 -1.9205 -2.2544 2.6535 C.3 1 noname 0.1230 35 C13 -2.9516 -2.5489 4.7774 C.3 1 noname 0.1127 36 O15 -2.1631 -2.8300 1.3789 O.3 1 noname -0.3860 37 C14 -3.1736 -1.8578 3.4338 C.3 1 noname 0.1124 38 C15 -3.4361 -1.6705 5.9216 C.3 1 noname 0.0914 39 O16 -4.3805 -2.3223 2.8419 O.3 1 noname -0.3873 40 O17 -3.2091 -2.3629 7.1432 O.3 1 noname -0.1525 41 P4 -3.7135 -1.4550 8.3409 P 1 noname 0.0149 42 O18 -3.4882 -2.1661 9.6070 O.2 1 noname -0.1967 43 O19 -2.9181 -0.0831 8.3554 O.3 1 noname -0.1645 44 O20 -5.2613 -1.1557 8.1696 O.3 1 noname -0.1645 45 H1 7.6280 -7.5973 11.3141 H 1 noname 0.2283 46 H2 5.9998 -9.0348 9.6343 H 1 noname 0.2283 47 H3 5.0757 -4.3055 8.5626 H 1 noname 0.2283 48 H4 7.5589 -6.7157 7.7256 H 1 noname 0.2283 49 H5 6.1570 -8.0309 6.4657 H 1 noname 0.0605 50 H6 4.3882 -7.8702 5.8256 H 1 noname 0.0605 51 H7 6.7639 -6.0258 5.4426 H 1 noname 0.0657 52 H8 5.2829 -7.9728 3.6420 H 1 noname 0.0657 53 H9 6.1135 -4.1419 3.6992 H 1 noname 0.0853 54 H10 7.6396 -7.4267 4.1748 H 1 noname 0.2106 55 H11 4.0881 -6.1778 2.5282 H 1 noname 0.0674 56 H12 5.9277 -6.6105 1.2494 H 1 noname 0.2107 57 H13 5.5971 -2.0808 2.9281 H 1 noname 0.1016 58 H14 0.0090 -5.3871 4.0122 H 1 noname 0.0979 59 H15 0.6042 -0.5953 3.9405 H 1 noname 0.1889 60 H16 -1.4870 -4.2589 3.4285 H 1 noname 0.0816 61 H17 -1.3391 -1.3997 2.3076 H 1 noname 0.0671 62 H18 -3.4472 -3.5187 4.8231 H 1 noname 0.0657 63 H19 -2.1492 -3.7871 1.4521 H 1 noname 0.2107 64 H20 -3.3591 -0.7839 3.4536 H 1 noname 0.0657 65 H21 -2.8040 -0.7833 5.9596 H 1 noname 0.0605 66 H22 -4.5176 -1.5657 5.8346 H 1 noname 0.0605 67 H23 -5.0036 -2.5622 3.5317 H 1 noname 0.2106 68 H24 -2.7617 0.1866 9.2634 H 1 noname 0.2283 69 H25 -5.6697 -1.0767 9.0348 H 1 noname 0.2283 @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 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 20 1 22 20 22 1 23 21 23 1 24 21 24 1 25 23 25 1 26 23 26 2 27 24 27 2 28 25 28 2 29 26 29 1 30 26 27 1 31 28 30 1 32 29 31 2 33 29 30 1 34 30 32 1 35 32 33 1 36 32 34 1 37 33 35 1 38 34 36 1 39 34 37 1 40 35 38 1 41 35 37 1 42 37 39 1 43 38 40 1 44 40 41 1 45 41 42 2 46 41 43 1 47 41 44 1 48 5 45 1 49 10 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 15 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 22 56 1 60 24 57 1 61 28 58 1 62 31 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 36 63 1 67 37 64 1 68 38 65 1 69 38 66 1 70 39 67 1 71 43 68 1 72 44 69 1 @SUBSTRUCTURE 1 noname 1