@MOLECULE 71300927 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.4048 -0.0944 -2.5667 O.3 1 noname -0.3924 2 O2 -2.7449 -5.1439 2.3744 O.3 1 noname -0.2015 3 O3 -4.3180 -5.5333 4.1841 O.2 1 noname -0.2602 4 C1 0.2873 0.1710 -0.4195 C.3 1 noname 0.0051 5 C2 -1.2234 -0.2537 -0.6226 C.3 1 noname -0.0210 6 C3 0.5294 0.3202 1.0868 C.3 1 noname -0.0320 7 C4 0.7428 1.5300 0.1788 C.3 1 noname -0.0408 8 C5 -1.3145 -1.6695 -1.3698 C.3 1 noname -0.0321 9 C6 1.4055 -0.5472 -1.2192 C.3 1 noname 0.0608 10 C7 -0.1385 -2.6598 -1.0756 C.3 1 noname -0.0321 11 C8 -1.8702 -0.2120 0.7911 C.3 1 noname -0.0466 12 C9 -0.8132 0.2501 1.8250 C.3 1 noname -0.0492 13 C10 1.2734 -2.0722 -1.1926 C.3 1 noname -0.0230 14 C11 -0.3715 -3.6450 0.1230 C.3 1 noname -0.0296 15 C12 -1.7980 -4.3330 0.1286 C.3 1 noname 0.0040 16 C13 -2.6969 -2.4102 -1.3632 C.3 1 noname -0.0490 17 C14 -2.0137 0.8463 -1.3833 C.3 1 noname -0.0587 18 C15 -2.6710 -3.9388 -1.0995 C.3 1 noname -0.0442 19 C16 -2.5010 -4.0126 1.5214 C.3 1 noname 0.1025 20 C17 -0.2040 -3.0400 1.5203 C.3 1 noname -0.0464 21 C18 -1.5478 -3.0371 2.2428 C.3 1 noname -0.0187 22 C19 -1.6394 -5.8555 -0.1806 C.3 1 noname -0.0563 23 C20 -3.8027 -3.4012 1.5126 C.2 1 noname -0.0081 24 C21 -4.6038 -3.9018 2.4262 C.2 1 noname 0.0599 25 C22 -3.9464 -4.9436 3.1465 C.2 1 noname 0.0976 26 H1 1.4318 -0.1261 1.5078 H 1 noname 0.0310 27 H2 -0.1147 2.1984 0.2566 H 1 noname 0.0276 28 H3 1.7724 1.8349 -0.0084 H 1 noname 0.0276 29 H4 -1.2204 -1.4563 -2.4371 H 1 noname 0.0311 30 H5 2.4008 -0.3512 -0.8115 H 1 noname 0.0606 31 H6 -0.0742 -3.3400 -1.9385 H 1 noname 0.0309 32 H7 -2.7056 0.4880 0.7880 H 1 noname 0.0272 33 H8 -2.1687 -1.2276 1.0511 H 1 noname 0.0272 34 H9 -1.0763 1.2409 2.1955 H 1 noname 0.0270 35 H10 -0.7710 -0.4094 2.6918 H 1 noname 0.0270 36 H11 1.7719 -2.4953 -2.0647 H 1 noname 0.0296 37 H12 1.8061 -2.4411 -0.3162 H 1 noname 0.0296 38 H13 0.4628 -4.3670 0.1143 H 1 noname 0.0312 39 H14 -3.3634 -1.9291 -0.6474 H 1 noname 0.0270 40 H15 -3.1890 -2.2324 -2.3194 H 1 noname 0.0270 41 H16 -3.0488 0.5287 -1.5093 H 1 noname 0.0236 42 H17 -1.9854 1.7745 -0.8125 H 1 noname 0.0236 43 H18 -1.5615 1.0076 -2.3619 H 1 noname 0.0236 44 H19 -3.6891 -4.2994 -0.9523 H 1 noname 0.0273 45 H20 -2.2033 -4.3958 -1.9715 H 1 noname 0.0273 46 H21 0.1632 -2.0175 1.4319 H 1 noname 0.0271 47 H22 0.4725 -3.6846 2.0815 H 1 noname 0.0271 48 H23 -1.9704 -2.0327 2.2200 H 1 noname 0.0300 49 H24 -1.4355 -3.2940 3.2961 H 1 noname 0.0300 50 H25 1.5637 0.8725 -2.5864 H 1 noname 0.2104 51 H26 -2.6202 -6.3310 -0.1772 H 1 noname 0.0237 52 H27 -1.1781 -5.9812 -1.1601 H 1 noname 0.0237 53 H28 -1.0093 -6.3169 0.5798 H 1 noname 0.0237 54 H29 -4.0666 -2.6813 0.8862 H 1 noname 0.0608 55 H30 -5.5318 -3.5991 2.5914 H 1 noname 0.0684 @BOND 1 9 1 1 2 1 50 1 3 19 2 1 4 2 25 1 5 3 25 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 9 1 10 5 8 1 11 5 11 1 12 5 17 1 13 6 7 1 14 6 12 1 15 6 26 1 16 7 27 1 17 7 28 1 18 8 10 1 19 8 16 1 20 8 29 1 21 9 13 1 22 9 30 1 23 10 13 1 24 10 14 1 25 10 31 1 26 11 12 1 27 11 32 1 28 11 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 14 15 1 34 14 20 1 35 14 38 1 36 15 18 1 37 15 19 1 38 15 22 1 39 16 18 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 23 1 49 20 21 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 51 1 55 22 52 1 56 22 53 1 57 23 24 2 58 23 54 1 59 24 25 1 60 24 55 1 @SUBSTRUCTURE 1 noname 1