@MOLECULE 85638384 64 63 1 SMALL USER_CHARGES @ATOM 1 O1 8.5939 -5.4927 -1.2037 O.3 1 noname 0.0000 2 O2 9.5272 -2.7358 -1.5614 O.3 1 noname 0.0000 3 N1 5.8624 -3.8652 1.0009 N.3 1 noname 0.0000 4 C1 4.5017 -4.4398 1.3676 C.3 1 noname 0.0000 5 C2 6.5769 -4.8395 0.0425 C.3 1 noname 0.0000 6 C3 3.7270 -3.4906 2.3352 C.3 1 noname 0.0000 7 C4 6.7174 -3.7398 2.2642 C.3 1 noname 0.0000 8 C5 5.6148 -2.5110 0.3484 C.3 1 noname 0.0000 9 C6 2.3632 -3.9913 2.6614 C.3 1 noname 0.0000 10 C7 8.0359 -4.4311 -0.4411 C.3 1 noname 0.0000 11 C8 1.7420 -2.9207 3.5838 C.3 1 noname 0.0000 12 C9 0.3580 -3.4217 3.9460 C.3 1 noname 0.0000 13 C10 -0.3099 -2.4025 4.8750 C.3 1 noname 0.0000 14 C11 -1.7085 -2.9218 5.2410 C.3 1 noname 0.0000 15 C12 8.2154 -3.1408 -1.2896 C.3 1 noname 0.0000 16 C13 -2.4169 -1.9297 6.1748 C.3 1 noname 0.0000 17 C14 -3.8109 -2.4251 6.5529 C.3 1 noname 0.0000 18 C15 -4.4552 -1.4011 7.4747 C.3 1 noname 0.0000 19 C16 -5.8410 -1.9292 7.8294 C.3 1 noname 0.0000 20 C17 -6.5190 -0.9238 8.7565 C.3 1 noname 0.0000 21 C18 -7.9113 -1.4364 9.1235 C.3 1 noname 0.0000 22 C19 -8.5908 -0.4289 10.0525 C.3 1 noname 0.0000 23 H1 3.8841 -4.6161 0.4689 H 1 noname 0.0000 24 H2 4.5814 -5.4329 1.8533 H 1 noname 0.0000 25 H3 5.9619 -5.0440 -0.8465 H 1 noname 0.0000 26 H4 6.6605 -5.8453 0.5175 H 1 noname 0.0000 27 H5 3.4835 -2.5196 1.9111 H 1 noname 0.0000 28 H6 4.2641 -3.3349 3.2726 H 1 noname 0.0000 29 H7 6.4750 -1.8797 0.4281 H 1 noname 0.0000 30 H8 5.0036 -1.8126 0.8773 H 1 noname 0.0000 31 H9 5.1859 -2.6107 -0.6540 H 1 noname 0.0000 32 H10 7.7083 -3.3421 2.0679 H 1 noname 0.0000 33 H11 6.3385 -3.0073 2.9716 H 1 noname 0.0000 34 H12 6.8353 -4.7012 2.7959 H 1 noname 0.0000 35 H13 1.8045 -4.0863 1.7183 H 1 noname 0.0000 36 H14 2.4853 -4.9562 3.1612 H 1 noname 0.0000 37 H15 8.6831 -4.3455 0.4220 H 1 noname 0.0000 38 H16 1.6748 -1.9481 3.0688 H 1 noname 0.0000 39 H17 2.3623 -2.7865 4.4814 H 1 noname 0.0000 40 H18 -0.2205 -3.5475 3.0243 H 1 noname 0.0000 41 H19 0.4618 -4.3923 4.4412 H 1 noname 0.0000 42 H20 -0.3737 -1.4391 4.3553 H 1 noname 0.0000 43 H21 0.3102 -2.2830 5.7712 H 1 noname 0.0000 44 H22 -2.2873 -3.0500 4.3199 H 1 noname 0.0000 45 H23 -1.6035 -3.8937 5.7351 H 1 noname 0.0000 46 H24 7.9239 -2.2359 -0.8034 H 1 noname 0.0000 47 H25 7.6290 -3.2232 -2.2047 H 1 noname 0.0000 48 H26 -2.4970 -0.9607 5.6820 H 1 noname 0.0000 49 H27 -1.8410 -1.7867 7.0891 H 1 noname 0.0000 50 H28 -4.4148 -2.5337 5.6520 H 1 noname 0.0000 51 H29 -3.7697 -3.3945 7.0496 H 1 noname 0.0000 52 H30 -4.5519 -0.4504 6.9505 H 1 noname 0.0000 53 H31 -3.8758 -1.2485 8.3853 H 1 noname 0.0000 54 H32 8.6461 -6.3000 -0.6505 H 1 noname 0.0000 55 H33 -6.4313 -2.0403 6.9199 H 1 noname 0.0000 56 H34 -5.7848 -2.8935 8.3345 H 1 noname 0.0000 57 H35 -6.6077 0.0365 8.2484 H 1 noname 0.0000 58 H36 -5.9430 -0.7774 9.6702 H 1 noname 0.0000 59 H37 9.9914 -3.4429 -2.0563 H 1 noname 0.0000 60 H38 -8.5058 -1.5536 8.2175 H 1 noname 0.0000 61 H39 -7.8241 -2.3974 9.6305 H 1 noname 0.0000 62 H40 -9.5844 -0.7910 10.3167 H 1 noname 0.0000 63 H41 -8.6773 0.5320 9.5454 H 1 noname 0.0000 64 H42 -7.9950 -0.3099 10.9575 H 1 noname 0.0000 @BOND 1 1 10 1 2 1 54 1 3 2 15 1 4 2 59 1 5 3 4 1 6 3 5 1 7 3 7 1 8 3 8 1 9 4 6 1 10 4 23 1 11 4 24 1 12 5 10 1 13 5 25 1 14 5 26 1 15 6 9 1 16 6 27 1 17 6 28 1 18 7 32 1 19 7 33 1 20 7 34 1 21 8 29 1 22 8 30 1 23 8 31 1 24 9 11 1 25 9 35 1 26 9 36 1 27 10 15 1 28 10 37 1 29 11 12 1 30 11 38 1 31 11 39 1 32 12 13 1 33 12 40 1 34 12 41 1 35 13 14 1 36 13 42 1 37 13 43 1 38 14 16 1 39 14 44 1 40 14 45 1 41 15 46 1 42 15 47 1 43 16 17 1 44 16 48 1 45 16 49 1 46 17 18 1 47 17 50 1 48 17 51 1 49 18 19 1 50 18 52 1 51 18 53 1 52 19 20 1 53 19 55 1 54 19 56 1 55 20 21 1 56 20 57 1 57 20 58 1 58 21 22 1 59 21 60 1 60 21 61 1 61 22 62 1 62 22 63 1 63 22 64 1 @SUBSTRUCTURE 1 noname 1