@MOLECULE 101304433 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.5746 1.5187 0.3111 O.3 1 noname -0.3672 2 O2 2.6760 -0.6950 -1.6956 O.3 1 noname -0.2004 3 O3 4.7378 0.3757 2.7521 O.3 1 noname -0.2720 4 O4 2.9993 -3.0293 -1.9847 O.2 1 noname -0.2541 5 O5 4.8767 -4.1534 -0.5549 O.3 1 noname -0.2662 6 O6 6.5120 -1.7035 3.2614 O.3 1 noname -0.2524 7 O7 6.5550 -3.9405 1.6565 O.3 1 noname -0.2542 8 C1 1.9934 0.0006 -0.6304 C.3 1 noname 0.1006 9 C2 2.9059 0.2911 0.5907 C.3 1 noname 0.1133 10 C3 2.6552 2.3079 -0.4459 C.3 1 noname 0.0612 11 C4 1.6100 1.3993 -1.1059 C.3 1 noname 0.0034 12 C5 3.9008 -0.8115 0.8163 C.2 1 noname 0.0423 13 C6 3.4363 3.0826 -1.5104 C.3 1 noname -0.0268 14 C7 3.9867 -1.9496 -0.0570 C.2 1 noname 0.0369 15 C8 4.4634 3.9898 -0.8299 C.3 1 noname -0.0537 16 C9 3.1937 -1.9878 -1.3214 C.2 1 noname 0.1037 17 C10 4.7715 -0.7090 1.9491 C.2 1 noname 0.0475 18 C11 4.8584 -3.0520 0.2256 C.2 1 noname 0.0702 19 C12 5.6729 -1.7795 2.2065 C.2 1 noname 0.0801 20 C13 5.7030 -2.9351 1.3638 C.2 1 noname 0.0731 21 C14 5.2440 4.7641 -1.8939 C.3 1 noname -0.0653 22 C15 7.7262 -1.0883 2.8570 C.3 1 noname 0.0425 23 C16 5.9127 -4.8700 2.5167 C.3 1 noname 0.0425 24 H1 1.1077 -0.5616 -0.3311 H 1 noname 0.0642 25 H2 2.2911 0.4445 1.4861 H 1 noname 0.0684 26 H3 2.1370 3.0081 0.2079 H 1 noname 0.0604 27 H4 0.6189 1.6522 -0.7291 H 1 noname 0.0321 28 H5 1.6414 1.4293 -2.1950 H 1 noname 0.0321 29 H6 2.7468 3.6902 -2.0966 H 1 noname 0.0293 30 H7 3.9502 2.3805 -2.1669 H 1 noname 0.0293 31 H8 3.9495 4.6920 -0.1735 H 1 noname 0.0265 32 H9 5.1528 3.3823 -0.2437 H 1 noname 0.0265 33 H10 5.9758 5.4104 -1.4091 H 1 noname 0.0230 34 H11 4.5546 5.3716 -2.4801 H 1 noname 0.0230 35 H12 5.7579 4.0619 -2.5503 H 1 noname 0.0230 36 H13 5.3976 0.2719 3.4692 H 1 noname 0.2183 37 H14 5.5320 -4.7918 -0.2036 H 1 noname 0.2183 38 H15 8.4037 -1.0269 3.7087 H 1 noname 0.0535 39 H16 7.5188 -0.0850 2.4846 H 1 noname 0.0535 40 H17 8.1882 -1.6806 2.0672 H 1 noname 0.0535 41 H18 6.6007 -5.6818 2.7530 H 1 noname 0.0535 42 H19 5.0303 -5.2743 2.0207 H 1 noname 0.0535 43 H20 5.6141 -4.3673 3.4366 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 10 1 3 2 8 1 4 2 16 1 5 3 17 1 6 3 36 1 7 4 16 2 8 5 18 1 9 5 37 1 10 6 19 1 11 6 22 1 12 7 20 1 13 7 23 1 14 8 9 1 15 8 11 1 16 8 24 1 17 9 12 1 18 9 25 1 19 10 11 1 20 10 13 1 21 10 26 1 22 11 27 1 23 11 28 1 24 12 14 2 25 12 17 1 26 13 15 1 27 13 29 1 28 13 30 1 29 14 16 1 30 14 18 1 31 15 21 1 32 15 31 1 33 15 32 1 34 17 19 2 35 18 20 2 36 19 20 1 37 21 33 1 38 21 34 1 39 21 35 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1