@MOLECULE 71587406 47 46 1 SMALL USER_CHARGES @ATOM 1 O1 4.0812 -0.3060 -1.0211 O.3 1 noname -0.3919 2 O2 1.2673 5.0729 1.3224 O.3 1 noname -0.3919 3 O3 -1.3255 1.6252 0.2416 O.2 1 noname -0.2950 4 N1 0.9375 1.7129 -0.2319 N.3 1 noname -0.0666 5 C1 0.2870 -0.8529 1.8426 C.3 1 noname -0.0450 6 C2 0.6159 -2.3814 1.7701 C.3 1 noname -0.0528 7 C3 -0.3978 -0.4224 0.5288 C.3 1 noname 0.0214 8 C4 2.0586 -2.6254 2.2669 C.3 1 noname -0.0533 9 C5 0.8883 3.1758 -0.1475 C.3 1 noname 0.0317 10 C6 2.3068 1.2620 -0.5532 C.3 1 noname 0.0317 11 C7 -0.2402 1.0080 0.1354 C.2 1 noname 0.0433 12 C8 2.3259 -4.1141 2.3812 C.3 1 noname -0.0535 13 C9 2.6875 -0.2094 -0.7572 C.3 1 noname 0.0645 14 C10 1.2773 3.6495 1.2844 C.3 1 noname 0.0645 15 C11 3.7796 -4.3128 2.8685 C.3 1 noname -0.0561 16 C12 0.3016 3.1036 2.3474 C.3 1 noname -0.0377 17 C13 2.0343 -1.0033 -1.9171 C.3 1 noname -0.0377 18 C14 4.0901 -5.8020 3.0566 C.3 1 noname -0.0654 19 H1 -0.3921 -0.6358 2.6833 H 1 noname 0.0271 20 H2 1.1927 -0.2341 1.9898 H 1 noname 0.0271 21 H3 -0.1089 -2.9158 2.3833 H 1 noname 0.0267 22 H4 0.5466 -2.8567 0.7826 H 1 noname 0.0267 23 H5 -1.4325 -0.7766 0.4876 H 1 noname 0.0361 24 H6 0.0511 -0.9487 -0.2434 H 1 noname 0.0361 25 H7 2.1896 -2.0958 3.2109 H 1 noname 0.0266 26 H8 2.7983 -2.2509 1.5639 H 1 noname 0.0266 27 H9 2.6093 1.7265 -1.4932 H 1 noname 0.0462 28 H10 2.9973 1.6306 0.2381 H 1 noname 0.0462 29 H11 -0.0960 3.5612 -0.4138 H 1 noname 0.0462 30 H12 1.5627 3.6633 -0.8517 H 1 noname 0.0462 31 H13 1.6001 -4.5016 3.1008 H 1 noname 0.0266 32 H14 2.1678 -4.5794 1.3957 H 1 noname 0.0266 33 H15 2.5620 -0.6392 0.2151 H 1 noname 0.0610 34 H16 2.2933 3.3361 1.5521 H 1 noname 0.0610 35 H17 3.9093 -3.7870 3.8187 H 1 noname 0.0264 36 H18 4.4714 -3.8847 2.1346 H 1 noname 0.0264 37 H19 0.3445 2.0210 2.3988 H 1 noname 0.0257 38 H20 -0.7160 3.4163 2.0970 H 1 noname 0.0257 39 H21 0.5682 3.4417 3.3415 H 1 noname 0.0257 40 H22 0.9872 -0.7808 -2.0310 H 1 noname 0.0257 41 H23 2.1619 -2.0718 -1.7432 H 1 noname 0.0257 42 H24 2.5195 -0.7127 -2.8489 H 1 noname 0.0257 43 H25 5.1181 -5.9183 3.3998 H 1 noname 0.0230 44 H26 3.4101 -6.2244 3.7963 H 1 noname 0.0230 45 H27 3.9630 -6.3224 2.1073 H 1 noname 0.0230 46 H28 4.5833 0.0593 -0.2629 H 1 noname 0.2104 47 H29 1.9129 5.4216 0.6728 H 1 noname 0.2104 @BOND 1 1 13 1 2 1 46 1 3 2 14 1 4 2 47 1 5 3 11 2 6 4 9 1 7 4 10 1 8 4 11 1 9 5 6 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 8 1 14 6 21 1 15 6 22 1 16 7 11 1 17 7 23 1 18 7 24 1 19 8 12 1 20 8 25 1 21 8 26 1 22 9 14 1 23 9 29 1 24 9 30 1 25 10 13 1 26 10 27 1 27 10 28 1 28 12 15 1 29 12 31 1 30 12 32 1 31 13 17 1 32 13 33 1 33 14 16 1 34 14 34 1 35 15 18 1 36 15 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 18 45 1 @SUBSTRUCTURE 1 noname 1