@MOLECULE DB02162 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 6.5020 1.2817 1.3922 S 1 noname -0.0643 2 O1 6.6428 1.3027 2.9758 O.2 1 noname -0.1623 3 O2 7.9078 1.6195 0.7306 O.2 1 noname -0.1623 4 O3 5.9979 -0.2518 0.8918 O.3 1 noname -0.1300 5 N1 5.3339 2.4623 0.9007 N.3 1 noname 0.0320 6 C1 4.6651 -0.1774 0.4077 C.3 1 noname 0.1004 7 C2 5.6967 3.7663 1.4533 C.3 1 noname 0.0124 8 C3 4.2087 -1.5657 -0.0453 C.3 1 noname 0.1139 9 C4 4.6649 4.8092 1.0192 C.3 1 noname -0.0512 10 O4 4.2632 -2.4555 1.0430 O.3 1 noname -0.3483 11 C5 2.7491 -1.4996 -0.5000 C.3 1 noname 0.1127 12 C6 3.3427 -3.4644 0.6637 C.3 1 noname 0.1590 13 O5 2.6845 -1.6620 -1.9092 O.3 1 noname -0.3873 14 C7 2.1054 -2.7042 0.1808 C.3 1 noname 0.1258 15 N2 3.1805 -4.4199 1.7150 N.3 1 noname 0.0257 16 O6 1.4186 -3.4839 -0.7870 O.3 1 noname -0.3857 17 C8 4.1918 -5.1314 2.2618 C.2 1 noname 0.1238 18 C9 2.0427 -4.7731 2.3864 C.2 1 noname -0.0362 19 N3 5.5282 -5.1841 1.9753 N.2 1 noname -0.2441 20 C10 3.6114 -5.8725 3.3017 C.2 1 noname 0.0254 21 N4 2.3014 -5.6615 3.3610 N.2 1 noname -0.2172 22 C11 6.3447 -5.9740 2.7489 C.2 1 noname 0.0503 23 C12 4.4546 -6.6746 4.0945 C.2 1 noname 0.0729 24 N5 5.7831 -6.6835 3.7829 N.2 1 noname -0.2575 25 N6 3.9723 -7.3993 5.1132 N.3 1 noname -0.1031 26 H1 4.5013 2.3952 0.3329 H 1 noname 0.1461 27 H2 4.0597 0.1137 1.2661 H 1 noname 0.0614 28 H3 4.7103 0.4665 -0.4707 H 1 noname 0.0614 29 H4 5.6251 3.6639 2.5362 H 1 noname 0.0440 30 H5 6.6479 4.0333 0.9929 H 1 noname 0.0440 31 H6 4.8762 -1.9629 -0.8100 H 1 noname 0.0657 32 H7 4.2147 5.2642 1.9015 H 1 noname 0.0244 33 H8 5.1551 5.5791 0.4233 H 1 noname 0.0244 34 H9 3.8898 4.3272 0.4233 H 1 noname 0.0244 35 H10 2.2500 -0.5478 -0.3183 H 1 noname 0.0657 36 H11 3.7330 -4.1272 -0.1086 H 1 noname 0.0853 37 H12 2.6747 -2.5977 -2.1234 H 1 noname 0.2106 38 H13 1.3407 -2.4894 0.9273 H 1 noname 0.0674 39 H14 0.8561 -4.1225 -0.3429 H 1 noname 0.2107 40 H15 1.0451 -4.3909 2.1697 H 1 noname 0.1016 41 H16 7.4139 -6.0363 2.5467 H 1 noname 0.1062 42 H17 4.5811 -7.6724 5.8715 H 1 noname 0.1258 43 H18 3.0000 -7.6724 5.1228 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 12 14 1 16 14 16 1 17 15 17 1 18 15 18 1 19 17 19 2 20 17 20 1 21 18 21 2 22 19 22 1 23 20 23 2 24 20 21 1 25 22 24 2 26 23 25 1 27 23 24 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 9 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 18 40 1 43 22 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1