@MOLECULE 71587537 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 5.1240 4.1953 -0.1040 O.3 1 noname -0.3769 2 O2 -3.1157 -0.5521 -5.7887 O.3 1 noname -0.2874 3 C1 3.4203 3.2979 -1.7106 C.3 1 noname 0.0109 4 C2 2.2248 4.1325 -2.3376 C.3 1 noname -0.0287 5 C3 1.5497 3.3752 -3.5417 C.3 1 noname -0.0307 6 C4 1.0174 2.0161 -2.9045 C.3 1 noname 0.0128 7 C5 3.7595 4.2728 -0.4962 C.3 1 noname 0.1305 8 C6 3.0148 1.8514 -1.2851 C.3 1 noname -0.0433 9 C7 2.7528 5.5885 -2.3961 C.3 1 noname -0.0458 10 C8 2.1812 1.1233 -2.3617 C.3 1 noname -0.0454 11 C9 3.4571 5.7063 -1.0167 C.3 1 noname -0.0118 12 C10 0.4553 4.2672 -4.2065 C.3 1 noname -0.0455 13 C11 4.6428 3.0598 -2.7000 C.3 1 noname -0.0556 14 C12 0.0207 1.3025 -3.7613 C.2 1 noname -0.0728 15 C13 -0.8558 3.5740 -4.6383 C.3 1 noname 0.0078 16 C14 -0.9043 2.0904 -4.5280 C.2 1 noname -0.0554 17 C15 2.9456 4.1212 0.8382 C.1 1 noname -0.0869 18 C16 -0.1162 -0.1311 -3.7106 C.2 1 noname -0.0641 19 C17 -1.9780 1.4682 -5.2196 C.2 1 noname -0.0355 20 C18 -1.1739 -0.7480 -4.4049 C.2 1 noname -0.0437 21 C19 -2.0967 0.0534 -5.1427 C.2 1 noname -0.0179 22 C20 2.3267 4.0059 1.8527 C.1 1 noname -0.1011 23 C21 -2.9337 2.2601 -5.9885 C.3 1 noname 0.0090 24 H1 1.3852 4.2196 -1.6222 H 1 noname 0.0313 25 H2 2.2801 3.1500 -4.3288 H 1 noname 0.0312 26 H3 0.3870 2.2858 -2.0401 H 1 noname 0.0355 27 H4 2.4499 1.8915 -0.3538 H 1 noname 0.0274 28 H5 3.9040 1.2693 -1.0430 H 1 noname 0.0274 29 H6 1.9105 6.2792 -2.4341 H 1 noname 0.0271 30 H7 3.4801 5.6939 -3.2011 H 1 noname 0.0271 31 H8 1.7697 0.2049 -1.9431 H 1 noname 0.0273 32 H9 2.8180 0.8812 -3.2127 H 1 noname 0.0273 33 H10 2.7977 6.2163 -0.3144 H 1 noname 0.0306 34 H11 4.3710 6.2845 -1.1534 H 1 noname 0.0306 35 H12 0.2236 5.1069 -3.5513 H 1 noname 0.0273 36 H13 0.9287 4.6812 -5.0967 H 1 noname 0.0273 37 H14 5.4145 2.4819 -2.1916 H 1 noname 0.0237 38 H15 4.2986 2.5130 -3.5779 H 1 noname 0.0237 39 H16 5.0530 4.0213 -3.0087 H 1 noname 0.0237 40 H17 -1.6930 4.0067 -4.0905 H 1 noname 0.0316 41 H18 -1.1065 3.8551 -5.6611 H 1 noname 0.0316 42 H19 5.3320 3.2795 0.1760 H 1 noname 0.2121 43 H20 0.5468 -0.6932 -3.1768 H 1 noname 0.0626 44 H21 -1.2805 -1.7621 -4.3810 H 1 noname 0.0650 45 H22 1.8488 3.9169 2.6362 H 1 noname 0.1238 46 H23 -3.9359 2.1104 -5.5869 H 1 noname 0.0280 47 H24 -2.9097 1.9458 -7.0319 H 1 noname 0.0280 48 H25 -2.6690 3.3153 -5.9207 H 1 noname 0.0280 49 H26 -3.0652 -1.5200 -5.6437 H 1 noname 0.2182 @BOND 1 7 1 1 2 1 42 1 3 2 21 1 4 2 49 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 13 1 9 4 5 1 10 4 9 1 11 4 24 1 12 5 6 1 13 5 12 1 14 5 25 1 15 6 10 1 16 6 14 1 17 6 26 1 18 7 11 1 19 7 17 1 20 8 10 1 21 8 27 1 22 8 28 1 23 9 11 1 24 9 29 1 25 9 30 1 26 10 31 1 27 10 32 1 28 11 33 1 29 11 34 1 30 12 15 1 31 12 35 1 32 12 36 1 33 13 37 1 34 13 38 1 35 13 39 1 36 14 16 2 37 14 18 1 38 15 16 1 39 15 40 1 40 15 41 1 41 16 19 1 42 17 22 3 43 18 20 2 44 18 43 1 45 19 21 2 46 19 23 1 47 20 21 1 48 20 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 23 48 1 @SUBSTRUCTURE 1 noname 1