@MOLECULE 71587144 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.4177 -0.5529 -0.1549 O.3 1 noname -0.2022 2 O2 5.3654 -0.2547 -1.2458 O.2 1 noname -0.2537 3 O3 0.6156 0.2866 0.4539 O.3 1 noname -0.3606 4 C1 7.4570 -6.4998 -0.2446 C.3 1 noname -0.0533 5 C2 7.3235 -4.9952 -0.0014 C.3 1 noname -0.0533 6 C3 8.7455 -7.0090 0.4046 C.3 1 noname -0.0533 7 C4 6.0350 -4.4860 -0.6505 C.3 1 noname -0.0528 8 C5 8.8790 -8.5137 0.1614 C.3 1 noname -0.0535 9 C6 5.9015 -2.9813 -0.4074 C.3 1 noname -0.0439 10 C7 10.1675 -9.0228 0.8106 C.3 1 noname -0.0561 11 C8 4.6130 -2.4722 -1.0565 C.3 1 noname 0.0337 12 C9 10.3009 -10.5275 0.5674 C.3 1 noname -0.0654 13 C10 4.4856 -1.0363 -0.8245 C.2 1 noname 0.1418 14 C11 2.4183 -1.4409 0.3238 C.3 1 noname 0.1033 15 C12 1.3778 -0.6791 1.0083 C.2 1 noname 0.0529 16 C13 1.0085 -0.8272 2.3354 C.2 1 noname 0.0098 17 C14 -0.0106 0.0812 2.5854 C.2 1 noname 0.0015 18 C15 -0.2290 0.7564 1.3942 C.2 1 noname 0.0397 19 H1 6.6017 -7.0157 0.1920 H 1 noname 0.0266 20 H2 7.4893 -6.6931 -1.3168 H 1 noname 0.0266 21 H3 7.2911 -4.8019 1.0708 H 1 noname 0.0266 22 H4 8.1787 -4.4793 -0.4379 H 1 noname 0.0266 23 H5 8.7131 -6.8157 1.4768 H 1 noname 0.0266 24 H6 9.6007 -6.4931 -0.0320 H 1 noname 0.0266 25 H7 5.1798 -5.0019 -0.2140 H 1 noname 0.0267 26 H8 6.0673 -4.6793 -1.7228 H 1 noname 0.0267 27 H9 8.0237 -9.0295 0.5980 H 1 noname 0.0266 28 H10 8.9113 -8.7070 -0.9108 H 1 noname 0.0266 29 H11 5.8691 -2.7880 0.6649 H 1 noname 0.0272 30 H12 6.7567 -2.4655 -0.8439 H 1 noname 0.0272 31 H13 10.1351 -8.8295 1.8828 H 1 noname 0.0264 32 H14 11.0227 -8.5070 0.3740 H 1 noname 0.0264 33 H15 3.7578 -2.9880 -0.6200 H 1 noname 0.0372 34 H16 4.6453 -2.6655 -2.1287 H 1 noname 0.0372 35 H17 11.2189 -10.8902 1.0298 H 1 noname 0.0230 36 H18 9.4457 -11.0434 1.0039 H 1 noname 0.0230 37 H19 10.3333 -10.7208 -0.5048 H 1 noname 0.0230 38 H20 1.9804 -1.9814 -0.5154 H 1 noname 0.0646 39 H21 2.8660 -2.1508 1.0193 H 1 noname 0.0646 40 H22 1.4112 -1.4828 3.0050 H 1 noname 0.0648 41 H23 -0.5007 0.2236 3.4686 H 1 noname 0.0644 42 H24 -0.9201 1.4930 1.2516 H 1 noname 0.0900 @BOND 1 1 13 1 2 1 14 1 3 2 13 2 4 3 15 1 5 3 18 1 6 4 5 1 7 4 6 1 8 4 19 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 11 1 23 9 29 1 24 9 30 1 25 10 12 1 26 10 31 1 27 10 32 1 28 11 13 1 29 11 33 1 30 11 34 1 31 12 35 1 32 12 36 1 33 12 37 1 34 14 15 1 35 14 38 1 36 14 39 1 37 15 16 2 38 16 17 1 39 16 40 1 40 17 18 2 41 17 41 1 42 18 42 1 @SUBSTRUCTURE 1 noname 1