@MOLECULE DB02452 46 47 1 SMALL USER_CHARGES @ATOM 1 P1 -4.4062 -1.3006 -4.0118 P 1 noname 0.1090 2 O1 -5.2964 -0.6062 -4.9698 O.2 1 noname -0.1763 3 O2 -5.3453 -2.1888 -3.0636 O.3 1 noname -0.0201 4 O3 -3.4912 -0.1405 -3.3736 O.3 1 noname -0.0210 5 O4 -3.5158 -2.2498 -4.9216 O.3 1 noname -0.1517 6 P2 -4.7065 -3.3623 -2.1588 P 1 noname 0.0686 7 P3 -2.9139 -0.2065 -1.9348 P 1 noname 0.0637 8 O5 -5.7771 -4.2541 -1.6750 O.2 1 noname -0.1855 9 O6 -3.9873 -2.6505 -0.9535 O.3 1 noname -0.1455 10 O7 -3.7189 -4.2279 -3.0431 O.3 1 noname -0.1575 11 O8 -2.1436 0.9813 -1.6717 O.2 1 noname -0.1869 12 O9 -4.0699 -0.3034 -0.9219 O.3 1 noname -0.1584 13 O10 -2.0090 -1.4454 -1.8010 O.3 1 noname -0.1584 14 C1 -2.8935 -3.3592 -0.4005 C.3 1 noname 0.0914 15 C2 -2.1087 -2.4003 0.4951 C.3 1 noname 0.1100 16 O11 -2.9413 -1.5373 1.2743 O.3 1 noname -0.3537 17 C3 -1.2611 -3.2069 1.4819 C.3 1 noname 0.0864 18 C4 -2.1101 -1.1717 2.3754 C.3 1 noname 0.1250 19 O12 0.0699 -3.2983 0.9909 O.3 1 noname -0.3900 20 C5 -1.3489 -2.4425 2.8029 C.3 1 noname 0.0167 21 N1 -2.8054 -0.3838 3.3657 N.3 1 noname 0.0361 22 C6 -2.7870 0.9944 3.2448 C.2 1 noname 0.0298 23 C7 -3.5124 -0.9657 4.3860 C.2 1 noname -0.0377 24 O13 -2.1949 1.6125 2.3357 O.2 1 noname -0.2798 25 N2 -3.4533 1.7835 4.1283 N.3 1 noname 0.0797 26 C8 -4.1942 -0.1685 5.3191 C.2 1 noname 0.0437 27 C9 -4.1478 1.2397 5.1557 C.2 1 noname 0.0638 28 C10 -4.9050 -0.8560 6.3992 C.3 1 noname -0.0339 29 O14 -4.7276 2.0360 5.9279 O.2 1 noname -0.2887 30 H1 -2.9815 -2.8193 -4.3632 H 1 noname 0.2283 31 H2 -3.1390 -4.7360 -2.4711 H 1 noname 0.2283 32 H3 -3.7169 -0.2738 -0.0296 H 1 noname 0.2283 33 H4 -1.8673 -1.6393 -0.8715 H 1 noname 0.2283 34 H5 -3.3308 -4.1349 0.2283 H 1 noname 0.0605 35 H6 -2.2615 -3.6342 -1.2449 H 1 noname 0.0605 36 H7 -1.5383 -1.7318 -0.1498 H 1 noname 0.0656 37 H8 -1.5412 -4.2544 1.5930 H 1 noname 0.0630 38 H9 -1.4065 -0.3918 2.0842 H 1 noname 0.0788 39 H10 0.6814 -3.3403 1.7298 H 1 noname 0.2105 40 H11 -1.9797 -3.0112 3.4861 H 1 noname 0.0335 41 H12 -0.3399 -2.1583 3.1016 H 1 noname 0.0335 42 H13 -3.5322 -2.0533 4.4548 H 1 noname 0.0762 43 H14 -3.4321 2.7874 4.0200 H 1 noname 0.1418 44 H15 -4.8161 -1.9340 6.2642 H 1 noname 0.0282 45 H16 -4.4705 -0.5729 7.3580 H 1 noname 0.0282 46 H17 -5.9574 -0.5729 6.3795 H 1 noname 0.0282 @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 21 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 25 27 1 28 26 28 1 29 26 27 1 30 27 29 2 31 5 30 1 32 10 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 23 42 1 44 25 43 1 45 28 44 1 46 28 45 1 47 28 46 1 @SUBSTRUCTURE 1 noname 1