@MOLECULE DB01821 44 43 1 SMALL USER_CHARGES @ATOM 1 O1 7.1177 -1.6086 -0.4165 O.2 1 noname -0.1318 2 N1 5.9536 -1.6538 -0.4253 N.2 1 noname -0.0127 3 O2 5.2862 -0.6801 -0.8798 O.3 1 noname -0.1318 4 N2 5.3617 -2.6686 0.0163 N.3 1 noname 0.1145 5 C1 4.0670 -2.5004 -0.0917 C.2 1 noname -0.0629 6 N3 3.3053 -3.5084 -0.2628 N.2 1 noname -0.2555 7 N4 3.5549 -1.2965 -0.0237 N.3 1 noname -0.1099 8 C2 2.1542 -1.3729 -0.1656 C.3 1 noname 0.0025 9 C3 1.5561 0.0331 -0.0863 C.3 1 noname -0.0382 10 C4 0.0362 -0.0498 -0.2403 C.3 1 noname -0.0290 11 C5 -0.5619 1.3563 -0.1609 C.3 1 noname 0.0692 12 N5 -2.0143 1.2771 -0.3080 N.3 1 noname -0.3209 13 C6 -0.0200 2.1646 -1.2087 C.2 1 noname 0.0297 14 O3 -0.3970 3.4235 -1.3332 O.3 1 noname -0.2604 15 N6 0.8273 1.6694 -2.0226 N.2 1 noname -0.2170 16 C7 1.3484 2.4466 -3.0301 C.3 1 noname 0.1172 17 C8 2.2686 1.6714 -3.8028 C.2 1 noname 0.0242 18 C9 2.0770 3.6472 -2.4230 C.3 1 noname -0.0104 19 O4 1.8558 0.5812 -4.4221 O.3 1 noname -0.2601 20 N7 3.4878 2.0331 -3.8935 N.2 1 noname -0.2346 21 C10 2.6568 4.5121 -3.5441 C.3 1 noname -0.0051 22 N8 3.3531 5.6593 -2.9640 N.3 1 noname -0.3303 23 H1 5.8408 -3.4749 0.3909 H 1 noname 0.1636 24 H2 3.0271 -3.8766 0.6356 H 1 noname 0.1899 25 H3 4.1257 -0.4743 0.1111 H 1 noname 0.1306 26 H4 1.9867 -1.7571 -1.1718 H 1 noname 0.0432 27 H5 1.8071 -1.9391 0.6987 H 1 noname 0.0432 28 H6 1.7507 0.4014 0.9210 H 1 noname 0.0280 29 H7 1.9303 0.5834 -0.9495 H 1 noname 0.0280 30 H8 -0.1584 -0.4181 -1.2475 H 1 noname 0.0287 31 H9 -0.3380 -0.6000 0.6230 H 1 noname 0.0287 32 H10 -0.3312 1.8560 0.7799 H 1 noname 0.0552 33 H11 -2.5636 2.1231 -0.3589 H 1 noname 0.1191 34 H12 -2.4684 0.3763 -0.3589 H 1 noname 0.1191 35 H13 -0.5129 3.8105 -0.4624 H 1 noname 0.2196 36 H14 0.5009 2.7110 -3.6626 H 1 noname 0.0642 37 H15 1.3227 4.2507 -1.9181 H 1 noname 0.0306 38 H16 2.9232 3.2509 -1.8617 H 1 noname 0.0306 39 H17 1.6053 -0.0802 -3.7729 H 1 noname 0.2196 40 H18 3.8747 2.1480 -2.9676 H 1 noname 0.1895 41 H19 3.4203 3.9231 -4.0523 H 1 noname 0.0426 42 H20 1.8198 4.9229 -4.1087 H 1 noname 0.0426 43 H21 4.3413 5.6018 -2.7637 H 1 noname 0.1184 44 H22 2.8458 6.5094 -2.7637 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 13 14 1 14 13 15 2 15 16 15 1 16 16 17 1 17 16 18 1 18 17 19 1 19 17 20 2 20 18 21 1 21 21 22 1 22 4 23 1 23 6 24 1 24 7 25 1 25 8 26 1 26 8 27 1 27 9 28 1 28 9 29 1 29 10 30 1 30 10 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 14 35 1 35 16 36 1 36 18 37 1 37 18 38 1 38 19 39 1 39 20 40 1 40 21 41 1 41 21 42 1 42 22 43 1 43 22 44 1 @SUBSTRUCTURE 1 noname 1