@MOLECULE 57383977 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5496 -3.0070 1.0643 O.3 1 noname -0.3869 2 O2 2.0454 1.1360 3.0082 O.3 1 noname -0.2789 3 O3 -2.3293 2.1937 4.8667 O.2 1 noname -0.2801 4 N1 -3.0219 -2.5258 -1.6573 N.3 1 noname -0.3103 5 N2 -0.6605 1.2510 3.6366 N.3 1 noname -0.1303 6 C1 -3.4542 -1.9317 -2.9259 C.3 1 noname 0.0150 7 C2 -4.3596 -2.9204 -3.6914 C.3 1 noname 0.0143 8 C3 -4.3644 -0.6756 -2.8061 C.3 1 noname 0.0143 9 C4 -4.8162 -1.9750 -4.6996 C.2 1 noname -0.0665 10 C5 -4.8082 -0.6717 -4.1956 C.2 1 noname -0.0665 11 C6 -4.9488 0.4304 -5.0491 C.2 1 noname -0.0682 12 C7 -4.9837 -2.2256 -6.0638 C.2 1 noname -0.0682 13 C8 -5.0694 -1.1287 -6.9528 C.2 1 noname -0.0675 14 C9 -5.0268 0.2057 -6.4454 C.2 1 noname -0.0675 15 C10 -2.0067 -1.6969 -0.9835 C.3 1 noname 0.0259 16 C11 -1.5109 -2.3981 0.3016 C.3 1 noname 0.0922 17 C12 -5.0770 1.3833 -7.3496 C.3 1 noname 0.0029 18 C13 -5.1098 -1.4145 -8.4088 C.3 1 noname 0.0029 19 C14 -0.6481 -1.4362 1.0691 C.2 1 noname -0.0391 20 C15 -3.6769 -1.4338 -8.9871 C.3 1 noname -0.0613 21 C16 -6.5546 1.7249 -7.6188 C.3 1 noname -0.0613 22 C17 -1.1446 -0.4829 2.0072 C.2 1 noname -0.0004 23 C18 0.7484 -1.4562 0.7681 C.2 1 noname -0.0393 24 C19 -0.2170 0.3629 2.6872 C.2 1 noname 0.0151 25 C20 1.6468 -0.5874 1.4167 C.2 1 noname -0.0247 26 C21 -2.5178 -0.3062 2.3154 C.2 1 noname -0.0024 27 C22 1.1612 0.3116 2.3811 C.2 1 noname 0.0228 28 C23 -2.9292 0.5812 3.3349 C.2 1 noname 0.0463 29 C24 -1.9697 1.3698 3.9926 C.2 1 noname 0.0913 30 H1 -2.5557 -1.6958 -3.5336 H 1 noname 0.0471 31 H2 -5.1882 -3.2709 -3.0640 H 1 noname 0.0332 32 H3 -3.8069 -3.7655 -4.1088 H 1 noname 0.0332 33 H4 -5.2003 -0.8458 -2.1152 H 1 noname 0.0332 34 H5 -3.8242 0.2343 -2.5337 H 1 noname 0.0332 35 H6 -2.5839 -3.4222 -1.8874 H 1 noname 0.1226 36 H7 -4.9708 -3.1908 -6.4040 H 1 noname 0.0628 37 H8 -4.9391 1.3793 -4.6634 H 1 noname 0.0628 38 H9 -2.4538 -0.7307 -0.7351 H 1 noname 0.0458 39 H10 -1.1533 -1.5168 -1.6580 H 1 noname 0.0458 40 H11 -0.9169 -3.2693 -0.0361 H 1 noname 0.0665 41 H12 -4.5750 1.1961 -8.2964 H 1 noname 0.0313 42 H13 -4.5420 2.2372 -6.9286 H 1 noname 0.0313 43 H14 -5.6213 -2.3571 -8.6069 H 1 noname 0.0313 44 H15 -5.6946 -0.6715 -8.9418 H 1 noname 0.0313 45 H16 -3.7336 -1.5785 -10.0650 H 1 noname 0.0234 46 H17 -3.1073 -2.2470 -8.5373 H 1 noname 0.0234 47 H18 -3.1394 -0.5001 -8.7971 H 1 noname 0.0234 48 H19 -6.6041 2.5450 -8.3311 H 1 noname 0.0234 49 H20 -7.1034 0.8746 -8.0343 H 1 noname 0.0234 50 H21 -7.0366 2.0142 -6.6854 H 1 noname 0.0234 51 H22 -3.3254 -2.4147 1.0035 H 1 noname 0.2109 52 H23 1.1387 -2.0997 0.0603 H 1 noname 0.0627 53 H24 2.6391 -0.6180 1.1905 H 1 noname 0.0650 54 H25 -3.2572 -0.7924 1.8090 H 1 noname 0.0631 55 H26 -0.0135 1.8301 4.0765 H 1 noname 0.1375 56 H27 -3.9194 0.6584 3.5917 H 1 noname 0.0675 57 H28 2.9494 0.9616 2.6723 H 1 noname 0.2182 @BOND 1 16 1 1 2 1 51 1 3 2 27 1 4 2 57 1 5 3 29 2 6 4 6 1 7 4 15 1 8 4 35 1 9 5 24 1 10 5 29 1 11 5 55 1 12 6 7 1 13 6 8 1 14 6 30 1 15 7 9 1 16 7 31 1 17 7 32 1 18 8 10 1 19 8 33 1 20 8 34 1 21 9 10 1 22 9 12 2 23 10 11 2 24 11 14 1 25 11 37 1 26 12 13 1 27 12 36 1 28 13 14 2 29 13 18 1 30 14 17 1 31 15 16 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 40 1 36 17 21 1 37 17 41 1 38 17 42 1 39 18 20 1 40 18 43 1 41 18 44 1 42 19 22 2 43 19 23 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 48 1 48 21 49 1 49 21 50 1 50 22 24 1 51 22 26 1 52 23 25 2 53 23 52 1 54 24 27 2 55 25 27 1 56 25 53 1 57 26 28 2 58 26 54 1 59 28 29 1 60 28 56 1 @SUBSTRUCTURE 1 noname 1