@MOLECULE 91668155 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.9651 -1.7891 -5.2964 O.3 1 noname -0.2037 2 O2 4.1848 -4.7852 -6.9812 O.3 1 noname -0.3879 3 O3 4.4001 -0.7577 -3.9043 O.2 1 noname -0.2555 4 O4 -1.4551 3.0292 -5.1367 O.3 1 noname -0.2082 5 O5 -0.8312 2.7565 -2.9741 O.2 1 noname -0.2559 6 O6 -2.4773 0.4484 -4.9345 O.3 1 noname -0.2252 7 O7 -2.8515 0.3428 -2.9466 O.2 1 noname -0.2561 8 N1 2.7795 2.6965 -5.5631 N.2 1 noname -0.2493 9 N2 -1.9824 0.3403 -3.7225 N.2 1 noname -0.2046 10 C1 3.2213 -3.8537 -6.5118 C.3 1 noname 0.0832 11 C2 1.2096 0.6875 -4.2269 C.2 1 noname 0.0766 12 C3 3.9286 -2.7205 -5.7658 C.3 1 noname 0.0850 13 C4 2.6023 0.4934 -4.6779 C.2 1 noname 0.0300 14 C5 0.6878 2.0246 -4.5403 C.2 1 noname 0.0300 15 C6 0.4139 -0.4266 -3.5389 C.2 1 noname 0.0096 16 C7 3.3682 1.5410 -5.2851 C.2 1 noname 0.0726 17 C8 2.2492 -4.5594 -5.5641 C.3 1 noname -0.0341 18 C9 2.4479 -3.2777 -7.6996 C.3 1 noname -0.0341 19 C10 1.5090 2.9686 -5.2502 C.2 1 noname 0.0726 20 C11 3.3595 -0.7026 -4.6076 C.2 1 noname 0.0985 21 C12 -1.0209 -0.5341 -3.3232 C.2 1 noname 0.0363 22 C13 1.0885 -1.5858 -3.0018 C.2 1 noname -0.0271 23 C14 4.7739 1.5622 -5.7730 C.3 1 noname 0.0474 24 C15 1.2268 4.3648 -5.6594 C.3 1 noname 0.0474 25 C16 -0.5779 2.5678 -4.1848 C.2 1 noname 0.0971 26 C17 -1.6116 -1.6466 -2.6454 C.2 1 noname -0.0064 27 C18 0.4876 -2.7833 -2.5758 C.2 1 noname -0.0599 28 C19 -0.8841 -2.8139 -2.3675 C.2 1 noname -0.0402 29 C20 -2.2352 4.1879 -4.8812 C.3 1 noname 0.0457 30 H1 4.4796 -3.1309 -4.9196 H 1 noname 0.0603 31 H2 4.6211 -2.2178 -6.4410 H 1 noname 0.0603 32 H3 1.5096 -3.8444 -5.2038 H 1 noname 0.0260 33 H4 1.7453 -5.3667 -6.0955 H 1 noname 0.0260 34 H5 2.8002 -4.9698 -4.7179 H 1 noname 0.0260 35 H6 1.7082 -2.5627 -7.3392 H 1 noname 0.0260 36 H7 1.9439 -4.0850 -8.2310 H 1 noname 0.0260 37 H8 3.1404 -2.7750 -8.3747 H 1 noname 0.0260 38 H9 2.0852 -1.6426 -2.9092 H 1 noname 0.0630 39 H10 4.9177 0.7641 -6.5014 H 1 noname 0.0296 40 H11 4.9812 2.5240 -6.2421 H 1 noname 0.0296 41 H12 5.4523 1.4139 -4.9329 H 1 noname 0.0296 42 H13 4.6802 -5.1542 -6.2204 H 1 noname 0.2109 43 H14 0.4169 4.3730 -6.3888 H 1 noname 0.0296 44 H15 0.9348 4.9475 -4.7857 H 1 noname 0.0296 45 H16 2.1212 4.8007 -6.1045 H 1 noname 0.0296 46 H17 -2.5980 -1.6464 -2.3843 H 1 noname 0.0656 47 H18 1.0497 -3.6243 -2.4181 H 1 noname 0.0622 48 H19 -1.3377 -3.6785 -2.0366 H 1 noname 0.0623 49 H20 -2.8663 4.3987 -5.7446 H 1 noname 0.0536 50 H21 -2.8621 4.0181 -4.0058 H 1 noname 0.0536 51 H22 -1.5762 5.0363 -4.6971 H 1 noname 0.0536 52 H23 -1.7463 0.4463 -5.5872 H 1 noname 0.2597 53 H24 -1.5426 1.1630 -3.6591 H 1 noname 0.2775 @BOND 1 1 12 1 2 1 20 1 3 2 10 1 4 2 42 1 5 3 20 2 6 4 25 1 7 4 29 1 8 5 25 2 9 6 9 1 10 6 52 1 11 7 9 2 12 8 16 2 13 8 19 1 14 9 21 1 15 9 53 1 16 10 12 1 17 10 17 1 18 10 18 1 19 11 13 2 20 11 14 1 21 11 15 1 22 12 30 1 23 12 31 1 24 13 16 1 25 13 20 1 26 14 19 2 27 14 25 1 28 15 21 1 29 15 22 2 30 16 23 1 31 17 32 1 32 17 33 1 33 17 34 1 34 18 35 1 35 18 36 1 36 18 37 1 37 19 24 1 38 21 26 2 39 22 27 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 43 1 45 24 44 1 46 24 45 1 47 26 28 1 48 26 46 1 49 27 28 2 50 27 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1