@MOLECULE 71587721 42 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.5341 4.3806 1.4837 O.3 1 noname -0.2036 2 O2 -1.1658 -1.6001 2.9290 O.3 1 noname -0.2347 3 O3 -2.5473 -0.0950 1.7058 O.3 1 noname -0.2429 4 O4 1.6998 -1.0390 3.4699 O.3 1 noname -0.2614 5 O5 0.4362 6.5952 -2.4114 O.3 1 noname -0.2447 6 O6 -1.7832 7.1041 -1.8901 O.3 1 noname -0.2450 7 O7 5.4979 2.5856 2.7678 O.2 1 noname -0.2573 8 C1 0.9401 3.2949 1.1776 C.2 1 noname 0.0052 9 C2 2.3259 3.5570 1.4722 C.2 1 noname 0.0274 10 C3 0.4758 2.0014 1.6021 C.2 1 noname -0.0038 11 C4 1.3438 1.0657 2.3041 C.2 1 noname 0.0002 12 C5 3.1698 2.6273 2.0808 C.2 1 noname 0.0207 13 C6 2.7083 1.3806 2.5180 C.2 1 noname 0.0198 14 C7 0.1154 4.2431 0.4267 C.2 1 noname -0.0393 15 C8 3.1785 4.7367 1.2097 C.3 1 noname 0.0832 16 C9 0.8884 -0.1959 2.7967 C.2 1 noname 0.0516 17 C10 -0.8536 1.5945 1.3183 C.2 1 noname -0.0092 18 C11 -0.4745 -0.5073 2.5327 C.2 1 noname 0.0588 19 C12 -1.2901 0.3559 1.8121 C.2 1 noname 0.0444 20 C13 4.5335 3.1291 2.1873 C.2 1 noname 0.0934 21 C14 0.7203 4.8115 -0.7375 C.2 1 noname -0.0013 22 C15 -1.2348 4.6380 0.7909 C.2 1 noname -0.0430 23 C16 -0.0153 5.7990 -1.4400 C.2 1 noname 0.0352 24 C17 -1.3365 6.1209 -1.0845 C.2 1 noname 0.0346 25 C18 -2.4705 -1.3679 2.3642 C.3 1 noname 0.1588 26 C19 -2.0176 5.5497 0.0234 C.2 1 noname -0.0135 27 C20 -0.5472 7.6633 -2.3593 C.3 1 noname 0.1587 28 C21 1.6286 -0.7558 4.8596 C.3 1 noname 0.0424 29 H1 3.3350 0.7192 2.9765 H 1 noname 0.0638 30 H2 2.8783 5.5548 1.8644 H 1 noname 0.0625 31 H3 3.0287 5.1281 0.2035 H 1 noname 0.0625 32 H4 -1.4760 2.1873 0.7692 H 1 noname 0.0657 33 H5 1.6455 4.5178 -1.0506 H 1 noname 0.0657 34 H6 -1.6431 4.2432 1.6382 H 1 noname 0.0630 35 H7 -3.2214 -1.4149 3.1529 H 1 noname 0.0892 36 H8 -2.6273 -2.1306 1.6015 H 1 noname 0.0892 37 H9 -2.9865 5.7731 0.2510 H 1 noname 0.0651 38 H10 -0.6905 8.0743 -3.3586 H 1 noname 0.0892 39 H11 -0.2097 8.4027 -1.6330 H 1 noname 0.0892 40 H12 2.2838 -1.4365 5.4031 H 1 noname 0.0535 41 H13 0.6029 -0.8857 5.2047 H 1 noname 0.0535 42 H14 1.9445 0.2721 5.0375 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 20 1 3 2 18 1 4 2 25 1 5 3 19 1 6 3 25 1 7 4 16 1 8 4 28 1 9 5 23 1 10 5 27 1 11 6 24 1 12 6 27 1 13 7 20 2 14 8 9 1 15 8 10 2 16 8 14 1 17 9 12 2 18 9 15 1 19 10 11 1 20 10 17 1 21 11 13 2 22 11 16 1 23 12 13 1 24 12 20 1 25 13 29 1 26 14 21 2 27 14 22 1 28 15 30 1 29 15 31 1 30 16 18 2 31 17 19 2 32 17 32 1 33 18 19 1 34 21 23 1 35 21 33 1 36 22 26 2 37 22 34 1 38 23 24 2 39 24 26 1 40 25 35 1 41 25 36 1 42 26 37 1 43 27 38 1 44 27 39 1 45 28 40 1 46 28 41 1 47 28 42 1 @SUBSTRUCTURE 1 noname 1