@MOLECULE 86278178 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9454 1.3395 -0.0779 O.3 1 noname -0.3789 2 O2 -4.4747 3.9670 -0.0308 O.3 1 noname -0.3685 3 O3 -7.7371 5.5303 -0.1080 O.3 1 noname -0.2114 4 O4 -5.6170 6.2680 0.0748 O.2 1 noname -0.2463 5 C1 3.6057 -1.4433 0.0443 C.3 1 noname -0.0533 6 C2 4.1457 -2.8728 -0.0315 C.3 1 noname -0.0533 7 C3 2.0788 -1.4693 -0.0492 C.3 1 noname -0.0532 8 C4 5.6726 -2.8468 0.0620 C.3 1 noname -0.0533 9 C5 1.5387 -0.0398 0.0265 C.3 1 noname -0.0511 10 C6 6.2127 -4.2763 -0.0138 C.3 1 noname -0.0535 11 C7 0.0118 -0.0658 -0.0669 C.3 1 noname -0.0296 12 C8 7.7396 -4.2503 0.0797 C.3 1 noname -0.0561 13 C9 -0.5282 1.3637 0.0088 C.3 1 noname 0.0468 14 C10 8.2796 -5.6798 0.0040 C.3 1 noname -0.0654 15 C11 -2.4466 2.6663 -0.0076 C.3 1 noname 0.0701 16 C12 -3.9735 2.6402 -0.1011 C.3 1 noname 0.0708 17 C13 -5.8918 3.9428 -0.1175 C.3 1 noname 0.1324 18 C14 -6.4072 5.3070 -0.0452 C.2 1 noname 0.1484 19 H1 3.9041 -0.9918 0.9904 H 1 noname 0.0266 20 H2 4.0103 -0.8578 -0.7813 H 1 noname 0.0266 21 H3 3.7411 -3.4583 0.7941 H 1 noname 0.0266 22 H4 3.8473 -3.3243 -0.9776 H 1 noname 0.0266 23 H5 1.6741 -2.0548 0.7764 H 1 noname 0.0266 24 H6 1.7803 -1.9208 -0.9953 H 1 noname 0.0266 25 H7 5.9711 -2.3953 1.0081 H 1 noname 0.0266 26 H8 6.0773 -2.2613 -0.7636 H 1 noname 0.0266 27 H9 1.8372 0.4117 0.9727 H 1 noname 0.0267 28 H10 1.9433 0.5457 -0.7991 H 1 noname 0.0267 29 H11 5.8081 -4.8618 0.8118 H 1 noname 0.0266 30 H12 5.9142 -4.7278 -0.9599 H 1 noname 0.0266 31 H13 -0.3928 -0.6513 0.7587 H 1 noname 0.0290 32 H14 -0.2867 -0.5173 -1.0130 H 1 noname 0.0290 33 H15 8.0381 -3.7988 1.0258 H 1 noname 0.0264 34 H16 8.1442 -3.6648 -0.7459 H 1 noname 0.0264 35 H17 -0.2298 1.8152 0.9550 H 1 noname 0.0566 36 H18 -0.1236 1.9492 -0.8168 H 1 noname 0.0566 37 H19 9.3674 -5.6613 0.0705 H 1 noname 0.0230 38 H20 7.8750 -6.2653 0.8296 H 1 noname 0.0230 39 H21 7.9812 -6.1313 -0.9422 H 1 noname 0.0230 40 H22 -2.1481 3.1178 0.9385 H 1 noname 0.0590 41 H23 -2.0420 3.2517 -0.8332 H 1 noname 0.0590 42 H24 -4.3781 2.0548 0.7245 H 1 noname 0.0590 43 H25 -4.2720 2.1888 -1.0472 H 1 noname 0.0590 44 H26 -6.2965 3.3574 0.7081 H 1 noname 0.0676 45 H27 -6.1903 3.4913 -1.0636 H 1 noname 0.0676 46 H28 -8.1266 6.3022 0.3533 H 1 noname 0.2213 @BOND 1 1 13 1 2 1 15 1 3 2 16 1 4 2 17 1 5 3 18 1 6 3 46 1 7 4 18 2 8 5 6 1 9 5 7 1 10 5 19 1 11 5 20 1 12 6 8 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 10 1 19 8 25 1 20 8 26 1 21 9 11 1 22 9 27 1 23 9 28 1 24 10 12 1 25 10 29 1 26 10 30 1 27 11 13 1 28 11 31 1 29 11 32 1 30 12 14 1 31 12 33 1 32 12 34 1 33 13 35 1 34 13 36 1 35 14 37 1 36 14 38 1 37 14 39 1 38 15 16 1 39 15 40 1 40 15 41 1 41 16 42 1 42 16 43 1 43 17 18 1 44 17 44 1 45 17 45 1 @SUBSTRUCTURE 1 noname 1