@MOLECULE 76900350 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 6.6181 2.9707 0.7388 S 1 noname 0.0386 2 O1 5.4493 3.5961 -0.3095 O.3 1 noname -0.0953 3 O2 6.5069 2.3700 -2.8702 O.2 1 noname -0.2737 4 O3 5.1959 7.5163 -5.2286 O.2 1 noname -0.2905 5 O4 6.4667 3.7047 2.2536 O.3 1 noname -0.1109 6 O5 6.4115 1.4012 0.8874 O.2 1 noname -0.1208 7 O6 8.0668 3.2614 0.1515 O.2 1 noname -0.1208 8 N1 6.7471 4.7205 -3.5107 N.3 1 noname -0.0386 9 N2 6.0349 4.1886 -1.3075 N.3 1 noname 0.0997 10 N3 6.6763 5.8638 -6.1860 N.3 1 noname -0.0723 11 N4 9.9492 7.4322 -7.8877 N.3 1 noname -0.3165 12 C1 6.4412 5.6058 -1.3977 C.3 1 noname 0.0602 13 C2 5.4877 5.3594 -4.0813 C.3 1 noname 0.0921 14 C3 7.4797 5.5594 -2.5274 C.3 1 noname 0.0266 15 C4 5.2690 6.5566 -1.7962 C.3 1 noname -0.0313 16 C5 4.5223 6.0934 -3.0858 C.3 1 noname -0.0269 17 C6 6.4388 3.5885 -2.5996 C.2 1 noname 0.0288 18 C7 5.7284 6.3864 -5.1823 C.2 1 noname 0.0471 19 C8 7.1162 6.9876 -7.0598 C.3 1 noname 0.0165 20 C9 7.6615 6.3672 -8.3913 C.3 1 noname -0.0246 21 C10 8.0748 7.9872 -6.3210 C.3 1 noname -0.0246 22 C11 8.9887 6.9735 -8.9381 C.3 1 noname -0.0033 23 C12 9.5588 7.6199 -6.4672 C.3 1 noname -0.0033 24 H1 6.8891 5.9490 -0.4628 H 1 noname 0.0512 25 H2 4.9165 4.6071 -4.6263 H 1 noname 0.0569 26 H3 7.6177 6.5607 -2.9354 H 1 noname 0.0453 27 H4 8.3782 5.0498 -2.1794 H 1 noname 0.0453 28 H5 4.5604 6.6254 -0.9709 H 1 noname 0.0285 29 H6 5.7073 7.5419 -1.9551 H 1 noname 0.0285 30 H7 3.7055 5.4253 -2.8126 H 1 noname 0.0288 31 H8 4.0428 6.9415 -3.5746 H 1 noname 0.0288 32 H9 6.2409 7.6126 -7.2372 H 1 noname 0.0470 33 H10 6.9652 4.9411 -6.2638 H 1 noname 0.1313 34 H11 6.8917 6.4244 -9.1608 H 1 noname 0.0295 35 H12 7.8943 5.3294 -8.1526 H 1 noname 0.0295 36 H13 7.8129 8.0274 -5.2637 H 1 noname 0.0295 37 H14 7.9462 8.9549 -6.8058 H 1 noname 0.0295 38 H15 8.7605 7.8021 -9.6085 H 1 noname 0.0428 39 H16 9.4800 6.2437 -9.5816 H 1 noname 0.0428 40 H17 9.7634 6.7055 -5.9103 H 1 noname 0.0428 41 H18 10.1852 8.3792 -5.9989 H 1 noname 0.0428 42 H19 10.8008 6.8691 -7.9354 H 1 noname 0.1222 43 H20 6.4750 4.6788 2.1469 H 1 noname 0.2409 @BOND 1 1 2 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 9 1 6 3 17 2 7 4 18 2 8 5 43 1 9 8 13 1 10 8 14 1 11 8 17 1 12 9 12 1 13 9 17 1 14 10 18 1 15 10 19 1 16 10 33 1 17 11 22 1 18 11 23 1 19 11 42 1 20 12 14 1 21 12 15 1 22 12 24 1 23 13 16 1 24 13 18 1 25 13 25 1 26 14 26 1 27 14 27 1 28 15 16 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 19 20 1 34 19 21 1 35 19 32 1 36 20 22 1 37 20 34 1 38 20 35 1 39 21 23 1 40 21 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 @SUBSTRUCTURE 1 noname 1