@MOLECULE DB01774 63 66 1 SMALL USER_CHARGES @ATOM 1 P1 6.8397 0.5046 0.7424 P 1 noname 0.0747 2 O1 5.6533 1.2651 0.3294 O.2 1 noname -0.1837 3 O2 6.9565 0.6316 2.3424 O.3 1 noname -0.0256 4 O3 6.6554 -0.9315 0.0456 O.3 1 noname -0.1242 5 O4 8.0586 1.2503 0.0651 O.3 1 noname -0.1563 6 P2 8.3097 0.2599 3.1196 P 1 noname 0.0674 7 C1 7.0975 -2.1268 0.6612 C.3 1 noname 0.2010 8 O5 8.2875 0.7906 4.4854 O.2 1 noname -0.1856 9 O6 8.3800 -1.3247 3.1167 O.3 1 noname -0.1456 10 O7 9.5402 0.9256 2.3650 O.3 1 noname -0.1575 11 O8 6.4343 -2.2916 1.9059 O.3 1 noname -0.3405 12 C2 6.7797 -3.3161 -0.2474 C.3 1 noname 0.1342 13 C3 9.7109 -1.8369 3.2131 C.3 1 noname 0.0915 14 C4 5.0325 -2.3609 1.6899 C.3 1 noname 0.1124 15 O9 7.4429 -3.1514 -1.4921 O.3 1 noname -0.3849 16 C5 5.2693 -3.3908 -0.4802 C.3 1 noname 0.1134 17 C6 9.6502 -3.3336 2.8778 C.3 1 noname 0.1130 18 C7 4.5468 -2.4001 0.2684 C.3 1 noname 0.1112 19 C8 4.4562 -3.5515 2.4588 C.3 1 noname 0.0722 20 O10 4.7998 -4.6843 -0.1299 O.3 1 noname -0.3873 21 O11 9.5739 -3.5952 1.4721 O.3 1 noname -0.3483 22 C9 10.9109 -4.0147 3.3859 C.3 1 noname 0.1127 23 O12 4.7321 -1.1260 -0.3305 O.3 1 noname -0.3874 24 O13 4.7139 -3.3887 3.8457 O.3 1 noname -0.3934 25 C10 10.0870 -4.9187 1.2970 C.3 1 noname 0.1590 26 O14 10.5891 -4.7480 4.5691 O.3 1 noname -0.3873 27 C11 11.3339 -4.8847 2.1965 C.3 1 noname 0.1258 28 N1 10.2475 -5.2203 -0.1056 N.3 1 noname 0.0257 29 O15 11.7303 -6.1901 2.5778 O.3 1 noname -0.3857 30 C12 9.2391 -5.2592 -0.9933 C.2 1 noname 0.1238 31 C13 11.3899 -5.5050 -0.7923 C.2 1 noname -0.0362 32 N2 7.8882 -5.0611 -0.8379 N.2 1 noname -0.2441 33 C14 9.8065 -5.5488 -2.2362 C.2 1 noname 0.0254 34 N3 11.1286 -5.7093 -2.0961 N.2 1 noname -0.2172 35 C15 7.0675 -5.1282 -1.9300 C.2 1 noname 0.0503 36 C16 8.9631 -5.6154 -3.3621 C.2 1 noname 0.0729 37 N4 7.6233 -5.3971 -3.1569 N.2 1 noname -0.2575 38 N5 9.4480 -5.8809 -4.5828 N.3 1 noname -0.1031 39 H1 8.6360 1.6035 0.7460 H 1 noname 0.2283 40 H2 8.1607 -2.0082 0.8699 H 1 noname 0.0960 41 H3 10.1658 1.2641 3.0097 H 1 noname 0.2283 42 H4 7.1651 -4.2477 0.1669 H 1 noname 0.0683 43 H5 10.2847 -1.3333 2.4351 H 1 noname 0.0605 44 H6 9.9998 -1.7302 4.2587 H 1 noname 0.0605 45 H7 4.7445 -1.3769 2.0599 H 1 noname 0.0657 46 H8 7.6417 -4.0132 -1.8653 H 1 noname 0.2108 47 H9 5.0194 -3.2115 -1.5259 H 1 noname 0.0658 48 H10 8.7295 -3.7430 3.2935 H 1 noname 0.0657 49 H11 3.4863 -2.6457 0.2121 H 1 noname 0.0657 50 H12 3.3711 -3.5243 2.3595 H 1 noname 0.0591 51 H13 5.0083 -4.4436 2.1632 H 1 noname 0.0591 52 H14 4.7702 -4.7660 0.8261 H 1 noname 0.2106 53 H15 11.7168 -3.3738 3.7435 H 1 noname 0.0657 54 H16 4.8288 -0.4611 0.3552 H 1 noname 0.2106 55 H17 4.7909 -4.2512 4.2602 H 1 noname 0.2101 56 H18 9.4014 -5.7279 1.5483 H 1 noname 0.0853 57 H19 10.6390 -5.6891 4.3858 H 1 noname 0.2106 58 H20 12.2507 -4.5470 1.7133 H 1 noname 0.0674 59 H21 11.7490 -6.2518 3.5356 H 1 noname 0.2107 60 H22 12.3863 -5.5621 -0.3542 H 1 noname 0.1016 61 H23 5.9941 -4.9707 -1.8250 H 1 noname 0.1062 62 H24 8.8179 -5.9809 -5.3657 H 1 noname 0.1258 63 H25 10.4437 -5.9809 -4.7198 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 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 18 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 1 25 21 25 1 26 22 26 1 27 22 27 1 28 25 28 1 29 25 27 1 30 27 29 1 31 28 30 1 32 28 31 1 33 30 32 2 34 30 33 1 35 31 34 2 36 32 35 1 37 33 36 2 38 33 34 1 39 35 37 2 40 36 38 1 41 36 37 1 42 5 39 1 43 7 40 1 44 10 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 26 57 1 61 27 58 1 62 29 59 1 63 31 60 1 64 35 61 1 65 38 62 1 66 38 63 1 @SUBSTRUCTURE 1 noname 1