@MOLECULE 71587868 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.8999 -2.9463 2.2275 O.3 1 noname -0.3409 2 O2 2.7934 -2.0577 3.3065 O.3 1 noname -0.2412 3 O3 0.8875 0.0591 -0.6713 O.3 1 noname -0.3873 4 O4 -0.4002 -2.6854 -0.8809 O.3 1 noname -0.3874 5 O5 1.2116 0.6901 2.1385 O.3 1 noname -0.3849 6 O6 6.3581 1.1122 2.4087 O.3 1 noname -0.2563 7 O7 3.5294 -3.3008 1.0476 O.3 1 noname -0.3934 8 O8 6.8977 -2.2533 2.7247 O.3 1 noname -0.3817 9 O9 4.6279 -1.0157 0.5234 O.2 1 noname -0.2815 10 O10 3.7354 1.4222 6.4409 O.3 1 noname -0.2806 11 O11 10.0551 3.4912 -0.2485 O.3 1 noname -0.2759 12 O12 9.6490 2.4556 -2.7859 O.3 1 noname -0.2762 13 C1 0.6189 -0.8873 0.3648 C.3 1 noname 0.1134 14 C2 0.8092 -2.3244 -0.2088 C.3 1 noname 0.1112 15 C3 1.5273 -0.5806 1.5761 C.3 1 noname 0.1338 16 C4 1.1388 -3.4172 0.8725 C.3 1 noname 0.1124 17 C5 1.5180 -1.7064 2.6850 C.3 1 noname 0.1923 18 C6 2.4705 -4.1496 0.6785 C.3 1 noname 0.0722 19 C7 3.5732 -0.9933 3.6741 C.2 1 noname 0.0588 20 C8 4.6260 -0.5073 2.8421 C.2 1 noname 0.0256 21 C9 7.2321 0.0828 1.8081 C.3 1 noname 0.1227 22 C10 6.5923 -1.3584 1.6571 C.3 1 noname 0.1479 23 C11 5.1537 -1.0860 1.6533 C.2 1 noname 0.1271 24 C12 5.3463 0.6490 3.2300 C.2 1 noname 0.0580 25 C13 7.8144 0.6838 0.5638 C.2 1 noname -0.0447 26 C14 3.3304 -0.3754 4.9222 C.2 1 noname 0.0000 27 C15 4.9996 1.3171 4.4150 C.2 1 noname -0.0006 28 C16 4.0233 0.7940 5.2798 C.2 1 noname 0.0355 29 C17 8.6514 1.8160 0.7004 C.2 1 noname -0.0114 30 C18 7.5882 0.2121 -0.7568 C.2 1 noname -0.0514 31 C19 9.2614 2.4178 -0.4151 C.2 1 noname 0.0256 32 C20 8.2114 0.7998 -1.8659 C.2 1 noname -0.0208 33 C21 9.0546 1.9040 -1.7036 C.2 1 noname 0.0226 34 H1 -0.4129 -0.7291 0.6832 H 1 noname 0.0658 35 H2 1.5711 -2.2703 -0.9984 H 1 noname 0.0657 36 H3 2.5040 -0.4288 1.1742 H 1 noname 0.0682 37 H4 0.4563 -4.2669 0.7333 H 1 noname 0.0657 38 H5 0.8886 -1.3473 3.5091 H 1 noname 0.0956 39 H6 2.4875 -5.0438 1.3015 H 1 noname 0.0591 40 H7 2.5732 -4.4469 -0.3651 H 1 noname 0.0591 41 H8 8.0480 -0.0650 2.5163 H 1 noname 0.0693 42 H9 0.2673 -0.0868 -1.4159 H 1 noname 0.2106 43 H10 -0.5738 -2.0487 -1.6053 H 1 noname 0.2106 44 H11 6.8742 -1.9106 0.7553 H 1 noname 0.0719 45 H12 0.2779 0.6927 2.4360 H 1 noname 0.2108 46 H13 2.6381 -0.7729 5.5693 H 1 noname 0.0677 47 H14 5.4672 2.1891 4.6422 H 1 noname 0.0677 48 H15 4.3815 -3.7687 0.9237 H 1 noname 0.2101 49 H16 8.8261 2.2139 1.6195 H 1 noname 0.0654 50 H17 6.9682 -0.5614 -0.9618 H 1 noname 0.0627 51 H18 7.8683 -2.3760 2.7806 H 1 noname 0.2112 52 H19 8.0415 0.4158 -2.7915 H 1 noname 0.0651 53 H20 4.3057 2.2137 6.5342 H 1 noname 0.2181 54 H21 10.0994 3.7202 0.7033 H 1 noname 0.2183 55 H22 9.3851 1.9623 -3.5905 H 1 noname 0.2183 @BOND 1 1 16 1 2 1 17 1 3 17 2 1 4 2 19 1 5 13 3 1 6 3 42 1 7 14 4 1 8 4 43 1 9 15 5 1 10 5 45 1 11 6 21 1 12 6 24 1 13 7 18 1 14 7 48 1 15 22 8 1 16 8 51 1 17 9 23 2 18 10 28 1 19 10 53 1 20 11 31 1 21 11 54 1 22 12 33 1 23 12 55 1 24 13 14 1 25 13 15 1 26 13 34 1 27 14 16 1 28 14 35 1 29 15 17 1 30 15 36 1 31 16 18 1 32 16 37 1 33 17 38 1 34 18 39 1 35 18 40 1 36 19 20 1 37 19 26 2 38 20 23 1 39 20 24 2 40 21 22 1 41 21 25 1 42 21 41 1 43 22 23 1 44 22 44 1 45 24 27 1 46 25 29 2 47 25 30 1 48 26 28 1 49 26 46 1 50 27 28 2 51 27 47 1 52 29 31 1 53 29 49 1 54 30 32 2 55 30 50 1 56 31 33 2 57 32 33 1 58 32 52 1 @SUBSTRUCTURE 1 noname 1