@MOLECULE 119025672 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.7009 1.9062 -0.4961 O.3 1 noname -0.3368 2 O2 -1.5301 1.7438 -0.5756 O.3 1 noname -0.3426 3 O3 -1.8640 -0.5311 1.7071 O.3 1 noname -0.3741 4 O4 2.6534 1.8078 -2.5919 O.3 1 noname -0.3931 5 C1 -0.0813 -0.2644 -0.0518 C.3 1 noname 0.0563 6 C2 0.3067 -0.1892 -1.6003 C.3 1 noname 0.0146 7 C3 0.3905 1.3794 -1.7850 C.3 1 noname 0.1269 8 C4 -0.3959 1.2747 0.1633 C.3 1 noname 0.1806 9 C5 -1.1018 1.7494 -1.9272 C.3 1 noname 0.0930 10 C6 -0.8238 -0.5600 -2.6142 C.3 1 noname -0.0415 11 C7 0.9606 -0.7048 1.0774 C.3 1 noname -0.0368 12 C8 -0.7867 1.7053 1.6182 C.3 1 noname 0.0311 13 C9 -0.9486 0.3890 2.4408 C.3 1 noname 0.0707 14 C10 -1.3831 -1.0322 0.3971 C.3 1 noname 0.0588 15 C11 -1.8163 0.6071 -2.6785 C.3 1 noname -0.0230 16 C12 0.5064 -0.2659 2.5270 C.3 1 noname -0.0231 17 C13 1.5072 -1.0569 -2.0530 C.3 1 noname -0.0559 18 C14 1.2852 2.0577 -2.8782 C.3 1 noname 0.0755 19 C15 -1.4527 0.7791 3.8317 C.3 1 noname -0.0356 20 H1 -1.3329 2.7301 -2.3465 H 1 noname 0.0636 21 H2 -1.3395 -1.4570 -2.2714 H 1 noname 0.0274 22 H3 -0.3713 -0.6748 -3.5992 H 1 noname 0.0274 23 H4 1.0910 -1.7867 1.0494 H 1 noname 0.0276 24 H5 1.9345 -0.2554 0.8828 H 1 noname 0.0276 25 H6 -1.7367 2.2392 1.5963 H 1 noname 0.0351 26 H7 -0.0163 2.3156 2.0894 H 1 noname 0.0351 27 H8 -2.1624 -0.8952 -0.3526 H 1 noname 0.0574 28 H9 -1.1302 -2.0906 0.4584 H 1 noname 0.0574 29 H10 -2.7289 0.3376 -2.1470 H 1 noname 0.0294 30 H11 -2.0213 0.8447 -3.7224 H 1 noname 0.0294 31 H12 0.4735 -1.1399 3.1776 H 1 noname 0.0296 32 H13 1.1830 0.4784 2.9468 H 1 noname 0.0296 33 H14 1.6716 -0.9204 -3.1218 H 1 noname 0.0237 34 H15 1.2943 -2.1064 -1.8492 H 1 noname 0.0237 35 H16 2.4005 -0.7547 -1.5064 H 1 noname 0.0237 36 H17 1.0377 1.6463 -3.8567 H 1 noname 0.0595 37 H18 1.1047 3.1326 -2.8797 H 1 noname 0.0595 38 H19 -0.7343 1.4493 4.3037 H 1 noname 0.0260 39 H20 -2.4149 1.2831 3.7413 H 1 noname 0.0260 40 H21 -1.5679 -0.1174 4.4410 H 1 noname 0.0260 41 H22 3.2129 2.2320 -3.2756 H 1 noname 0.2101 @BOND 1 1 7 1 2 8 1 1 3 2 8 1 4 2 9 1 5 3 13 1 6 3 14 1 7 4 18 1 8 4 41 1 9 5 6 1 10 5 8 1 11 5 11 1 12 5 14 1 13 6 7 1 14 6 10 1 15 6 17 1 16 7 9 1 17 7 18 1 18 8 12 1 19 9 15 1 20 9 20 1 21 10 15 1 22 10 21 1 23 10 22 1 24 11 16 1 25 11 23 1 26 11 24 1 27 12 13 1 28 12 25 1 29 12 26 1 30 13 16 1 31 13 19 1 32 14 27 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 17 33 1 39 17 34 1 40 17 35 1 41 18 36 1 42 18 37 1 43 19 38 1 44 19 39 1 45 19 40 1 @SUBSTRUCTURE 1 noname 1