@MOLECULE 71356988 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1560 1.8528 -2.0731 O.2 1 noname -0.2969 2 O2 2.1742 9.2651 -0.0843 O.2 1 noname -0.2926 3 N1 -0.2734 2.0498 -0.8090 N.3 1 noname -0.0805 4 N2 3.9705 7.9448 -1.9393 N.3 1 noname -0.3203 5 N3 2.0451 7.2323 0.8204 N.3 1 noname -0.0854 6 C1 4.6247 -5.2712 -1.8765 C.3 1 noname -0.0533 7 C2 5.9856 -5.6506 -1.2860 C.3 1 noname -0.0533 8 C3 4.2234 -3.8821 -1.3732 C.3 1 noname -0.0533 9 C4 6.3873 -7.0400 -1.7892 C.3 1 noname -0.0533 10 C5 2.8628 -3.5032 -1.9639 C.3 1 noname -0.0533 11 C6 7.7484 -7.4197 -1.1987 C.3 1 noname -0.0533 12 C7 2.4616 -2.1146 -1.4609 C.3 1 noname -0.0533 13 C8 8.1508 -8.8094 -1.7017 C.3 1 noname -0.0533 14 C9 1.1007 -1.7425 -2.0555 C.3 1 noname -0.0528 15 C10 9.5132 -9.1926 -1.1123 C.3 1 noname -0.0533 16 C11 0.6978 -0.3617 -1.5552 C.3 1 noname -0.0450 17 C12 9.9188 -10.5865 -1.6157 C.3 1 noname -0.0535 18 C13 -0.6752 0.0379 -2.1267 C.3 1 noname 0.0212 19 C14 11.2854 -10.9745 -1.0264 C.3 1 noname -0.0561 20 C15 1.1535 5.4155 -1.3025 C.3 1 noname -0.0501 21 C16 1.1722 3.8902 -1.2263 C.3 1 noname -0.0401 22 C17 -0.2316 3.4365 -0.8093 C.3 1 noname 0.0027 23 C18 2.5837 5.9359 -1.6129 C.3 1 noname -0.0294 24 C19 -1.0774 1.3664 -1.6544 C.2 1 noname 0.0372 25 C20 2.6280 7.4844 -1.5814 C.3 1 noname 0.0786 26 C21 11.7134 -12.3657 -1.5152 C.3 1 noname -0.0654 27 C22 2.2772 8.0232 -0.2464 C.2 1 noname 0.0410 28 H1 3.8731 -6.0049 -1.5681 H 1 noname 0.0266 29 H2 4.6883 -5.2617 -2.9693 H 1 noname 0.0266 30 H3 5.9219 -5.6601 -0.1932 H 1 noname 0.0266 31 H4 6.7372 -4.9169 -1.5945 H 1 noname 0.0266 32 H5 4.1595 -3.8914 -0.2805 H 1 noname 0.0266 33 H6 4.9747 -3.1482 -1.6817 H 1 noname 0.0266 34 H7 5.6356 -7.7736 -1.4808 H 1 noname 0.0266 35 H8 6.4508 -7.0304 -2.8820 H 1 noname 0.0266 36 H9 2.1108 -4.2364 -1.6553 H 1 noname 0.0266 37 H10 2.9261 -3.4931 -3.0567 H 1 noname 0.0266 38 H11 7.6845 -7.4289 -0.1060 H 1 noname 0.0266 39 H12 8.4997 -6.6857 -1.5072 H 1 noname 0.0266 40 H13 2.3971 -2.1231 -0.3678 H 1 noname 0.0266 41 H14 3.2124 -1.3797 -1.7692 H 1 noname 0.0266 42 H15 7.3983 -9.5423 -1.3936 H 1 noname 0.0266 43 H16 8.2134 -8.7993 -2.7946 H 1 noname 0.0266 44 H17 0.3474 -2.4711 -1.7436 H 1 noname 0.0267 45 H18 1.1635 -1.7265 -3.1467 H 1 noname 0.0267 46 H19 9.4477 -9.1986 -0.0194 H 1 noname 0.0266 47 H20 10.2625 -8.4558 -1.4199 H 1 noname 0.0266 48 H21 0.6404 -0.3758 -0.4600 H 1 noname 0.0271 49 H22 1.4526 0.3751 -1.8619 H 1 noname 0.0271 50 H23 9.1546 -11.3094 -1.3065 H 1 noname 0.0266 51 H24 9.9715 -10.5646 -2.7107 H 1 noname 0.0266 52 H25 -1.4252 -0.6934 -1.8263 H 1 noname 0.0361 53 H26 -0.6086 0.0533 -3.2211 H 1 noname 0.0361 54 H27 11.2201 -10.9803 0.0647 H 1 noname 0.0264 55 H28 12.0334 -10.2389 -1.3332 H 1 noname 0.0264 56 H29 0.4861 5.8039 -2.0675 H 1 noname 0.0268 57 H30 0.7033 5.7690 -0.3774 H 1 noname 0.0268 58 H31 1.4099 3.4803 -2.2079 H 1 noname 0.0279 59 H32 1.8846 3.5276 -0.4852 H 1 noname 0.0279 60 H33 2.8930 5.5835 -2.5969 H 1 noname 0.0287 61 H34 3.2739 5.5514 -0.8619 H 1 noname 0.0287 62 H35 -0.9637 3.8219 -1.5189 H 1 noname 0.0432 63 H36 -0.3917 3.8377 0.1915 H 1 noname 0.0432 64 H37 0.3588 1.5705 -0.2430 H 1 noname 0.1309 65 H38 1.9256 7.8527 -2.3400 H 1 noname 0.0559 66 H39 12.6827 -12.6193 -1.0859 H 1 noname 0.0230 67 H40 10.9739 -13.1035 -1.2041 H 1 noname 0.0230 68 H41 11.7876 -12.3617 -2.6027 H 1 noname 0.0230 69 H42 4.2036 7.6175 -2.8790 H 1 noname 0.1191 70 H43 3.9973 8.9662 -1.9179 H 1 noname 0.1191 71 H44 2.1847 6.2653 0.7139 H 1 noname 0.1271 72 H45 1.6953 7.5579 1.6476 H 1 noname 0.1271 @BOND 1 1 24 2 2 2 27 2 3 3 22 1 4 3 24 1 5 3 64 1 6 25 4 1 7 4 69 1 8 4 70 1 9 5 27 1 10 5 71 1 11 5 72 1 12 6 7 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 10 1 20 8 32 1 21 8 33 1 22 9 11 1 23 9 34 1 24 9 35 1 25 10 12 1 26 10 36 1 27 10 37 1 28 11 13 1 29 11 38 1 30 11 39 1 31 12 14 1 32 12 40 1 33 12 41 1 34 13 15 1 35 13 42 1 36 13 43 1 37 14 16 1 38 14 44 1 39 14 45 1 40 15 17 1 41 15 46 1 42 15 47 1 43 16 18 1 44 16 48 1 45 16 49 1 46 17 19 1 47 17 50 1 48 17 51 1 49 18 24 1 50 18 52 1 51 18 53 1 52 19 26 1 53 19 54 1 54 19 55 1 55 20 21 1 56 20 23 1 57 20 56 1 58 20 57 1 59 21 22 1 60 21 58 1 61 21 59 1 62 22 62 1 63 22 63 1 64 23 25 1 65 23 60 1 66 23 61 1 67 25 27 1 68 25 65 1 69 26 66 1 70 26 67 1 71 26 68 1 @SUBSTRUCTURE 1 noname 1