@MOLECULE 76958767 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.6262 3.2976 1.0874 O.3 1 noname -0.3701 2 O2 5.5507 1.3953 5.3304 O.2 1 noname -0.2907 3 N1 4.2514 1.9556 -1.1132 N.3 1 noname -0.2938 4 N2 4.5737 1.4648 3.1972 N.3 1 noname -0.0597 5 N3 6.8875 1.0387 3.5654 N.3 1 noname -0.0638 6 C1 4.8093 1.2572 1.7288 C.3 1 noname 0.0335 7 C2 3.4984 0.7572 0.9594 C.3 1 noname -0.0121 8 C3 3.0714 1.6059 -0.2603 C.3 1 noname 0.0590 9 C4 5.4100 2.6051 1.1300 C.3 1 noname -0.0211 10 C5 5.9505 0.1684 1.4765 C.3 1 noname -0.0207 11 C6 5.3273 2.7459 -0.4274 C.3 1 noname 0.0007 12 C7 2.2597 2.8395 -0.0272 C.2 1 noname 0.0445 13 C8 3.8562 2.5220 -2.4524 C.3 1 noname 0.0031 14 C9 6.9728 -0.0196 2.6184 C.3 1 noname 0.0085 15 C10 2.7164 3.5923 -2.4088 C.3 1 noname 0.0333 16 C11 2.1204 3.7577 -1.0627 C.2 1 noname 0.0248 17 C12 5.6473 1.3170 4.0695 C.2 1 noname -0.0321 18 C13 3.3744 1.9975 3.7985 C.3 1 noname -0.0038 19 C14 1.4421 4.8360 -0.5402 C.2 1 noname 0.0101 20 C15 1.1252 4.5324 0.7817 C.2 1 noname 0.0345 21 C16 8.0085 1.8539 3.9295 C.3 1 noname -0.0045 22 C17 1.1393 6.0900 -1.1061 C.2 1 noname -0.0317 23 C18 0.4387 5.4652 1.5670 C.2 1 noname -0.0051 24 C19 0.5556 7.0648 -0.2899 C.2 1 noname -0.0519 25 C20 0.1790 6.7583 1.0353 C.2 1 noname -0.0436 26 H1 2.6069 0.7151 1.5810 H 1 noname 0.0306 27 H2 3.5832 -0.2680 0.6327 H 1 noname 0.0306 28 H3 2.4121 0.9408 -0.8330 H 1 noname 0.0540 29 H4 4.9094 3.4782 1.5706 H 1 noname 0.0298 30 H5 6.4871 2.7337 1.3797 H 1 noname 0.0298 31 H6 5.5740 -0.8393 1.3207 H 1 noname 0.0299 32 H7 6.5100 0.3676 0.5551 H 1 noname 0.0299 33 H8 5.2248 3.8121 -0.6519 H 1 noname 0.0431 34 H9 6.2646 2.4185 -0.8842 H 1 noname 0.0431 35 H10 3.5496 1.6827 -3.0800 H 1 noname 0.0434 36 H11 4.7305 2.9682 -2.9402 H 1 noname 0.0434 37 H12 6.7150 -0.9220 3.1759 H 1 noname 0.0436 38 H13 7.9693 -0.1795 2.2087 H 1 noname 0.0436 39 H14 1.9278 3.3274 -3.1149 H 1 noname 0.0330 40 H15 3.1346 4.5524 -2.6912 H 1 noname 0.0330 41 H16 2.4342 1.6138 3.4285 H 1 noname 0.0400 42 H17 3.3799 3.0846 3.7184 H 1 noname 0.0400 43 H18 3.4502 1.8253 4.8721 H 1 noname 0.0400 44 H19 8.3895 2.3638 3.0447 H 1 noname 0.0399 45 H20 7.6962 2.5922 4.6681 H 1 noname 0.0399 46 H21 8.7923 1.2257 4.3527 H 1 noname 0.0399 47 H22 1.3799 6.2889 -2.0734 H 1 noname 0.0629 48 H23 0.1422 5.2402 2.5119 H 1 noname 0.0650 49 H24 0.4259 8.0094 -0.6525 H 1 noname 0.0622 50 H25 -0.2564 7.4699 1.6133 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 20 1 3 2 17 2 4 3 8 1 5 3 11 1 6 3 13 1 7 6 4 1 8 4 17 1 9 4 18 1 10 5 14 1 11 5 17 1 12 5 21 1 13 6 7 1 14 6 9 1 15 6 10 1 16 7 8 1 17 7 26 1 18 7 27 1 19 8 12 1 20 8 28 1 21 9 11 1 22 9 29 1 23 9 30 1 24 10 14 1 25 10 31 1 26 10 32 1 27 11 33 1 28 11 34 1 29 12 16 2 30 13 15 1 31 13 35 1 32 13 36 1 33 14 37 1 34 14 38 1 35 15 16 1 36 15 39 1 37 15 40 1 38 16 19 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 20 1 43 19 22 2 44 20 23 2 45 21 44 1 46 21 45 1 47 21 46 1 48 22 24 1 49 22 47 1 50 23 25 1 51 23 48 1 52 24 25 2 53 24 49 1 54 25 50 1 @SUBSTRUCTURE 1 noname 1