@MOLECULE 89734958 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8974 -3.0185 -2.1709 O.3 1 noname 0.0000 2 O2 -3.8063 -3.0865 -0.1019 O.3 1 noname 0.0000 3 O3 -2.9184 -0.9027 -2.4274 O.2 1 noname 0.0000 4 N1 -0.4534 -4.0370 -5.3154 N.3 1 noname 0.0000 5 C1 -0.9054 -4.2744 -3.9567 C.3 1 noname 0.0000 6 C2 -1.6310 -2.9896 -3.5909 C.3 1 noname 0.0000 7 C3 0.0027 -2.6458 -5.3620 C.3 1 noname 0.0000 8 C4 -0.5949 -1.9850 -4.1144 C.3 1 noname 0.0000 9 C5 -3.8343 -0.6519 0.2093 C.3 1 noname 0.0000 10 C6 -2.9711 -1.9171 -0.1714 C.3 1 noname 0.0000 11 C7 -4.4068 -0.6557 1.6363 C.3 1 noname 0.0000 12 C8 -5.1216 -0.3638 -0.5852 C.3 1 noname 0.0000 13 C9 -5.3023 0.5712 1.6782 C.3 1 noname 0.0000 14 C10 -5.8899 0.6525 0.2670 C.3 1 noname 0.0000 15 C11 0.6658 -4.9272 -5.6193 C.3 1 noname 0.0000 16 C12 -1.5906 -4.1887 -6.2217 C.3 1 noname 0.0000 17 C13 -2.6116 -1.8649 -1.6909 C.2 1 noname 0.0000 18 C14 -1.7801 -2.0150 0.7794 C.2 1 noname 0.0000 19 C15 -1.9327 -2.7594 2.0248 C.2 1 noname 0.0000 20 C16 -0.5303 -1.3298 0.5390 C.2 1 noname 0.0000 21 C17 -0.8892 -2.8162 2.9853 C.2 1 noname 0.0000 22 C18 0.5385 -1.3881 1.4899 C.2 1 noname 0.0000 23 C19 0.3335 -2.1298 2.6939 C.2 1 noname 0.0000 24 H1 -1.6110 -5.1052 -3.9485 H 1 noname 0.0000 25 H2 -0.0428 -4.4048 -3.3032 H 1 noname 0.0000 26 H3 -2.5356 -2.9057 -4.2064 H 1 noname 0.0000 27 H4 -0.3946 -2.1628 -6.2547 H 1 noname 0.0000 28 H5 1.0884 -2.5573 -5.3219 H 1 noname 0.0000 29 H6 -3.2227 0.2483 0.1470 H 1 noname 0.0000 30 H7 -1.0969 -1.0600 -4.3984 H 1 noname 0.0000 31 H8 0.1885 -1.8573 -3.3674 H 1 noname 0.0000 32 H9 -5.0105 -1.5513 1.7832 H 1 noname 0.0000 33 H10 -3.6341 -0.6453 2.4051 H 1 noname 0.0000 34 H11 -5.7064 -1.2794 -0.6739 H 1 noname 0.0000 35 H12 -4.9226 -0.0030 -1.5943 H 1 noname 0.0000 36 H13 -6.1054 0.4106 2.3975 H 1 noname 0.0000 37 H14 -4.6953 1.4562 1.8692 H 1 noname 0.0000 38 H15 -6.9446 0.3787 0.2962 H 1 noname 0.0000 39 H16 -5.7706 1.6722 -0.0993 H 1 noname 0.0000 40 H17 -1.2643 -4.0127 -7.2467 H 1 noname 0.0000 41 H18 1.0052 -4.7489 -6.6397 H 1 noname 0.0000 42 H19 0.3431 -5.9636 -5.5196 H 1 noname 0.0000 43 H20 1.4834 -4.7329 -4.9253 H 1 noname 0.0000 44 H21 -2.3642 -3.4676 -5.9578 H 1 noname 0.0000 45 H22 -1.9911 -5.1988 -6.1362 H 1 noname 0.0000 46 H23 -3.2794 -3.8787 -0.3368 H 1 noname 0.0000 47 H24 -2.8081 -3.2494 2.2093 H 1 noname 0.0000 48 H25 -0.4078 -0.7963 -0.3217 H 1 noname 0.0000 49 H26 -1.0067 -3.3310 3.8580 H 1 noname 0.0000 50 H27 1.4233 -0.9126 1.3125 H 1 noname 0.0000 51 H28 1.0911 -2.1722 3.3756 H 1 noname 0.0000 @BOND 1 6 1 1 2 1 17 1 3 10 2 1 4 2 46 1 5 3 17 2 6 4 5 1 7 4 7 1 8 4 15 1 9 4 16 1 10 5 6 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 7 8 1 16 7 27 1 17 7 28 1 18 8 30 1 19 8 31 1 20 9 10 1 21 9 11 1 22 9 12 1 23 9 29 1 24 10 17 1 25 10 18 1 26 11 13 1 27 11 32 1 28 11 33 1 29 12 14 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 13 37 1 35 14 38 1 36 14 39 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 40 1 41 16 44 1 42 16 45 1 43 18 19 2 44 18 20 1 45 19 21 1 46 19 47 1 47 20 22 2 48 20 48 1 49 21 23 2 50 21 49 1 51 22 23 1 52 22 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1