@MOLECULE 71770218 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.7773 2.6922 1.2091 O.3 1 noname -0.3917 2 O2 -0.9770 -2.4909 2.2726 O.3 1 noname -0.3882 3 O3 -3.2723 -1.7029 0.5166 O.3 1 noname -0.3918 4 C1 1.8546 -0.9949 0.6340 C.3 1 noname -0.0236 5 C2 0.9185 0.1893 1.0990 C.3 1 noname 0.0185 6 C3 1.1678 -2.4046 0.8391 C.3 1 noname -0.0070 7 C4 3.1877 -1.0298 1.4178 C.3 1 noname -0.0439 8 C5 3.1614 -2.2991 2.3373 C.3 1 noname -0.0347 9 C6 -0.3105 -0.0519 0.3782 C.2 1 noname -0.0411 10 C7 0.9223 1.5651 0.3386 C.3 1 noname 0.0672 11 C8 1.8320 -3.0657 2.0790 C.3 1 noname -0.0422 12 C9 -0.4198 -2.3847 0.9691 C.3 1 noname 0.0807 13 C10 -0.4281 1.2016 -0.3291 C.3 1 noname -0.0038 14 C11 -1.0055 -1.1988 0.3129 C.2 1 noname -0.0300 15 C12 0.7943 0.3470 2.6700 C.3 1 noname -0.0531 16 C13 4.3637 -3.2011 1.9897 C.3 1 noname -0.0599 17 C14 3.3006 -1.9313 3.8463 C.3 1 noname -0.0599 18 C15 -2.2623 -1.3041 -0.3963 C.3 1 noname 0.0670 19 H1 2.0571 -0.8717 -0.4419 H 1 noname 0.0316 20 H2 1.4485 -3.0110 -0.0386 H 1 noname 0.0336 21 H3 3.3668 -0.1175 1.9695 H 1 noname 0.0275 22 H4 4.0479 -0.9910 0.7533 H 1 noname 0.0275 23 H5 1.7708 1.6912 -0.3499 H 1 noname 0.0612 24 H6 1.2105 -2.9943 2.9685 H 1 noname 0.0276 25 H7 1.9504 -4.1456 1.9294 H 1 noname 0.0276 26 H8 -0.8023 -3.3070 0.5006 H 1 noname 0.0652 27 H9 -1.2632 1.8081 0.0113 H 1 noname 0.0339 28 H10 -0.3975 1.0627 -1.4141 H 1 noname 0.0339 29 H11 0.0903 1.1378 2.9458 H 1 noname 0.0240 30 H12 0.5250 -0.5977 3.1655 H 1 noname 0.0240 31 H13 1.7614 0.6329 3.1232 H 1 noname 0.0240 32 H14 3.2717 -2.8346 4.4533 H 1 noname 0.0236 33 H15 2.4910 -1.2995 4.1870 H 1 noname 0.0236 34 H16 4.2379 -1.4043 4.0115 H 1 noname 0.0236 35 H17 4.3461 -4.0904 2.6176 H 1 noname 0.0236 36 H18 4.3128 -3.4893 0.9415 H 1 noname 0.0236 37 H19 5.2849 -2.6483 2.1721 H 1 noname 0.0236 38 H20 -2.5638 -0.3541 -0.8383 H 1 noname 0.0612 39 H21 -2.1705 -2.0406 -1.1926 H 1 noname 0.0612 40 H22 0.7378 3.4879 0.6471 H 1 noname 0.2104 41 H23 -0.6207 -1.7614 2.7815 H 1 noname 0.2109 42 H24 -4.1281 -1.7770 0.0450 H 1 noname 0.2104 @BOND 1 10 1 1 2 1 40 1 3 12 2 1 4 2 41 1 5 3 18 1 6 3 42 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 19 1 11 5 9 1 12 5 10 1 13 5 15 1 14 6 11 1 15 6 12 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 11 1 21 8 16 1 22 8 17 1 23 9 13 1 24 9 14 2 25 10 13 1 26 10 23 1 27 11 24 1 28 11 25 1 29 12 14 1 30 12 26 1 31 13 27 1 32 13 28 1 33 14 18 1 34 15 29 1 35 15 30 1 36 15 31 1 37 16 35 1 38 16 36 1 39 16 37 1 40 17 32 1 41 17 33 1 42 17 34 1 43 18 38 1 44 18 39 1 @SUBSTRUCTURE 1 noname 1