@MOLECULE 111614 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3926 -1.3617 -2.4188 O.3 1 noname -0.3727 2 C1 -1.5820 -0.6765 -1.9070 C.3 1 noname 0.0759 3 C2 0.3774 -2.2937 -1.5943 C.3 1 noname 0.0606 4 C3 -1.6045 -0.4257 -0.3604 C.3 1 noname 0.0333 5 C4 -1.7603 0.6534 -2.6420 C.3 1 noname -0.0348 6 C5 -2.7534 -1.6198 -2.1881 C.3 1 noname -0.0348 7 C6 -0.0698 -2.4107 -0.1074 C.3 1 noname 0.0282 8 N1 -0.5341 -1.1175 0.3317 N.3 1 noname -0.0865 9 C7 0.1831 -0.5248 1.3334 C.2 1 noname 0.0561 10 N2 1.3926 0.0168 0.9759 N.2 1 noname -0.2409 11 C8 -0.2328 -0.5496 2.7006 C.2 1 noname 0.0215 12 C9 2.2738 0.5108 1.8886 C.2 1 noname 0.0407 13 C10 -1.3878 -1.0220 3.0837 C.1 1 noname -0.0115 14 C11 0.7003 -0.0397 3.6357 C.2 1 noname 0.0306 15 N3 1.8998 0.4561 3.1995 N.2 1 noname -0.2624 16 C12 -2.4480 -1.4505 3.4121 C.1 1 noname -0.0264 17 C13 0.3843 -0.0425 5.0611 C.3 1 noname 0.0410 18 C14 -3.5872 -1.9115 3.7605 C.2 1 noname -0.0258 19 C15 -4.5325 -2.2884 2.7637 C.2 1 noname 0.0130 20 C16 -3.9009 -2.0445 5.1516 C.2 1 noname -0.0243 21 N4 -5.7454 -2.7799 3.1923 N.2 1 noname -0.2633 22 C17 -5.1683 -2.5579 5.5664 C.2 1 noname -0.0315 23 C18 -6.0803 -2.9211 4.5340 C.2 1 noname 0.0173 24 N5 -7.2844 -3.4086 4.8628 N.3 1 noname -0.1209 25 H1 0.1968 -3.2663 -2.0520 H 1 noname 0.0580 26 H2 1.3831 -1.8737 -1.5857 H 1 noname 0.0580 27 H3 -1.4000 0.6324 -0.1965 H 1 noname 0.0465 28 H4 -2.5191 -0.8710 0.0311 H 1 noname 0.0465 29 H5 -1.8682 1.4586 -1.9153 H 1 noname 0.0260 30 H6 -0.8877 0.8428 -3.2672 H 1 noname 0.0260 31 H7 -2.6519 0.6064 -3.2672 H 1 noname 0.0260 32 H8 -3.1787 -1.9622 -1.2447 H 1 noname 0.0260 33 H9 -3.5163 -1.0914 -2.7600 H 1 noname 0.0260 34 H10 -2.3999 -2.4778 -2.7600 H 1 noname 0.0260 35 H11 -0.9389 -3.0670 -0.0625 H 1 noname 0.0459 36 H12 0.8100 -2.6293 0.4979 H 1 noname 0.0459 37 H13 3.2328 0.9301 1.5844 H 1 noname 0.1062 38 H14 0.3060 -1.0709 5.4138 H 1 noname 0.0296 39 H15 1.1743 0.4706 5.6094 H 1 noname 0.0296 40 H16 -0.5635 0.4706 5.2241 H 1 noname 0.0296 41 H17 -4.3319 -2.2026 1.6958 H 1 noname 0.0853 42 H18 -3.1671 -1.7518 5.9027 H 1 noname 0.0637 43 H19 -5.4270 -2.6671 6.6196 H 1 noname 0.0656 44 H20 -8.0664 -2.7815 4.9867 H 1 noname 0.1257 45 H21 -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 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 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 5 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 12 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1