@MOLECULE 81126185 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.4166 0.2144 -0.2117 O.2 1 noname -0.2953 2 O2 -3.6460 0.0259 -0.8617 O.3 1 noname -0.2177 3 O3 -1.9753 1.3729 -1.5451 O.2 1 noname -0.2544 4 N1 1.1890 0.0040 -0.0477 N.3 1 noname -0.0696 5 C1 -1.4456 -0.1490 0.1643 C.3 1 noname 0.0581 6 C2 -1.3144 -1.6641 -0.1327 C.3 1 noname -0.0386 7 C3 -0.1295 0.6648 0.1971 C.3 1 noname 0.0179 8 C4 0.0464 -2.3599 -0.3880 C.3 1 noname -0.0391 9 C5 1.3036 -1.4591 -0.3334 C.3 1 noname 0.0058 10 C6 2.3037 0.7467 -0.0098 C.2 1 noname 0.0421 11 C7 2.2184 2.1776 0.2672 C.3 1 noname 0.0214 12 C8 2.7940 2.9610 -0.9143 C.3 1 noname -0.0450 13 C9 -2.3683 0.4562 -0.7916 C.2 1 noname 0.1371 14 C10 2.7046 4.4606 -0.6241 C.3 1 noname -0.0528 15 C11 3.2801 5.2439 -1.8056 C.3 1 noname -0.0533 16 C12 3.1907 6.7435 -1.5153 C.3 1 noname -0.0535 17 C13 3.7663 7.5269 -2.6968 C.3 1 noname -0.0561 18 C14 3.6769 9.0264 -2.4065 C.3 1 noname -0.0654 19 H1 -1.9561 -0.0242 1.1192 H 1 noname 0.0422 20 H2 -2.0178 -1.9428 -0.9174 H 1 noname 0.0275 21 H3 -1.7503 -2.1730 0.7270 H 1 noname 0.0275 22 H4 -0.2250 1.5363 -0.4506 H 1 noname 0.0444 23 H5 -0.0606 1.1623 1.1645 H 1 noname 0.0444 24 H6 0.0141 -2.8812 -1.3447 H 1 noname 0.0280 25 H7 0.1652 -3.1679 0.3339 H 1 noname 0.0280 26 H8 1.8965 -1.6077 -1.2359 H 1 noname 0.0435 27 H9 1.9885 -1.8742 0.4060 H 1 noname 0.0435 28 H10 1.1754 2.4575 0.4151 H 1 noname 0.0361 29 H11 2.7876 2.4080 1.1677 H 1 noname 0.0361 30 H12 2.2247 2.7307 -1.8149 H 1 noname 0.0271 31 H13 3.8370 2.6811 -1.0623 H 1 noname 0.0271 32 H14 1.6615 4.7405 -0.4761 H 1 noname 0.0267 33 H15 3.2738 4.6909 0.2765 H 1 noname 0.0267 34 H16 2.7109 5.0136 -2.7061 H 1 noname 0.0266 35 H17 4.3231 4.9641 -1.9535 H 1 noname 0.0266 36 H18 2.1477 7.0234 -1.3673 H 1 noname 0.0266 37 H19 3.7600 6.9738 -0.6147 H 1 noname 0.0266 38 H20 3.1970 7.2965 -3.5973 H 1 noname 0.0264 39 H21 4.8093 7.2470 -2.8448 H 1 noname 0.0264 40 H22 -4.1317 0.0692 -1.7118 H 1 noname 0.2213 41 H23 4.0869 9.5845 -3.2482 H 1 noname 0.0230 42 H24 2.6339 9.3063 -2.2586 H 1 noname 0.0230 43 H25 4.2462 9.2568 -1.5060 H 1 noname 0.0230 @BOND 1 1 10 2 2 2 13 1 3 2 40 1 4 3 13 2 5 4 7 1 6 4 9 1 7 4 10 1 8 5 6 1 9 5 7 1 10 5 13 1 11 5 19 1 12 6 8 1 13 6 20 1 14 6 21 1 15 7 22 1 16 7 23 1 17 8 9 1 18 8 24 1 19 8 25 1 20 9 26 1 21 9 27 1 22 10 11 1 23 11 12 1 24 11 28 1 25 11 29 1 26 12 14 1 27 12 30 1 28 12 31 1 29 14 15 1 30 14 32 1 31 14 33 1 32 15 16 1 33 15 34 1 34 15 35 1 35 16 17 1 36 16 36 1 37 16 37 1 38 17 18 1 39 17 38 1 40 17 39 1 41 18 41 1 42 18 42 1 43 18 43 1 @SUBSTRUCTURE 1 noname 1