@MOLECULE 111617 39 41 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3926 -1.3617 -2.4188 O.3 1 noname -0.3786 2 C1 -1.5820 -0.6765 -1.9070 C.3 1 noname 0.0599 3 C2 0.3774 -2.2937 -1.5943 C.3 1 noname 0.0599 4 C3 -1.6045 -0.4257 -0.3604 C.3 1 noname 0.0282 5 C4 -0.0698 -2.4107 -0.1074 C.3 1 noname 0.0282 6 N1 -0.5341 -1.1175 0.3317 N.3 1 noname -0.0869 7 C5 0.1831 -0.5248 1.3334 C.2 1 noname 0.0561 8 N2 1.3926 0.0168 0.9759 N.2 1 noname -0.2410 9 C6 -0.2328 -0.5496 2.7006 C.2 1 noname 0.0215 10 C7 2.2738 0.5108 1.8886 C.2 1 noname 0.0407 11 C8 -1.3878 -1.0220 3.0837 C.1 1 noname -0.0115 12 C9 0.7003 -0.0397 3.6357 C.2 1 noname 0.0306 13 N3 1.8998 0.4561 3.1995 N.2 1 noname -0.2624 14 C10 -2.4480 -1.4505 3.4121 C.1 1 noname -0.0264 15 C11 0.3843 -0.0425 5.0611 C.3 1 noname 0.0410 16 C12 -3.5872 -1.9115 3.7605 C.2 1 noname -0.0258 17 C13 -4.5325 -2.2884 2.7637 C.2 1 noname 0.0130 18 C14 -3.9009 -2.0445 5.1516 C.2 1 noname -0.0243 19 N4 -5.7454 -2.7799 3.1923 N.2 1 noname -0.2633 20 C15 -5.1683 -2.5579 5.5664 C.2 1 noname -0.0315 21 C16 -6.0803 -2.9211 4.5340 C.2 1 noname 0.0173 22 N5 -7.2844 -3.4086 4.8628 N.3 1 noname -0.1209 23 H1 -1.5504 0.3029 -2.3844 H 1 noname 0.0580 24 H2 -2.3993 -1.3636 -2.1264 H 1 noname 0.0580 25 H3 0.1968 -3.2663 -2.0520 H 1 noname 0.0580 26 H4 1.3831 -1.8737 -1.5857 H 1 noname 0.0580 27 H5 -1.4000 0.6324 -0.1965 H 1 noname 0.0459 28 H6 -2.5191 -0.8710 0.0311 H 1 noname 0.0459 29 H7 -0.9389 -3.0670 -0.0625 H 1 noname 0.0459 30 H8 0.8100 -2.6293 0.4979 H 1 noname 0.0459 31 H9 3.2328 0.9301 1.5844 H 1 noname 0.1062 32 H10 0.3060 -1.0709 5.4138 H 1 noname 0.0296 33 H11 1.1743 0.4706 5.6094 H 1 noname 0.0296 34 H12 -0.5635 0.4706 5.2241 H 1 noname 0.0296 35 H13 -4.3319 -2.2026 1.6958 H 1 noname 0.0853 36 H14 -3.1671 -1.7518 5.9027 H 1 noname 0.0637 37 H15 -5.4270 -2.6671 6.6196 H 1 noname 0.0656 38 H16 -8.0664 -2.7815 4.9867 H 1 noname 0.1257 39 H17 -7.4100 -4.4030 4.9867 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 11 14 3 15 12 15 1 16 12 13 1 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 10 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 20 37 1 40 22 38 1 41 22 39 1 @SUBSTRUCTURE 1 noname 1