@MOLECULE 119026038 52 51 1 SMALL USER_CHARGES @ATOM 1 P1 -11.3101 3.1075 -1.4753 P 1 noname 0.0688 2 P2 -12.2336 3.9588 -3.6540 P 1 noname 0.0623 3 O1 -11.1789 1.6980 -2.0817 O.3 1 noname -0.1402 4 O2 -12.4879 3.8444 -2.1394 O.3 1 noname -0.0276 5 O3 -10.0090 3.8944 -1.7193 O.3 1 noname -0.1572 6 O4 -11.5479 3.0005 -0.0591 O.2 1 noname -0.1851 7 O5 -13.4115 4.6958 -4.3181 O.3 1 noname -0.1585 8 O6 -12.1024 2.5493 -4.2604 O.3 1 noname -0.1585 9 O7 -11.0170 4.6946 -3.8822 O.2 1 noname -0.1871 10 C1 -10.0928 1.0184 -1.4693 C.3 1 noname 0.0993 11 C2 -8.8002 1.8002 -1.7118 C.3 1 noname -0.0160 12 C3 -7.6300 1.0680 -1.0520 C.3 1 noname -0.0317 13 C4 -10.3455 0.9048 0.0354 C.3 1 noname -0.0311 14 C5 -6.4218 1.7987 -1.2786 C.2 1 noname -0.0825 15 C6 -9.9710 -0.2904 -2.0324 C.2 1 noname -0.0735 16 C7 -5.2696 1.3458 -0.7926 C.2 1 noname -0.0799 17 C8 -5.2389 0.1281 -0.0434 C.3 1 noname -0.0288 18 C9 -5.4491 0.4367 1.4403 C.3 1 noname -0.0311 19 C10 -4.0614 2.0765 -1.0192 C.3 1 noname -0.0439 20 C11 -9.7473 -0.4356 -3.3354 C.2 1 noname -0.0860 21 C12 -5.4184 -0.7810 2.1895 C.2 1 noname -0.0837 22 C13 -5.5808 -0.7541 3.5092 C.2 1 noname -0.0821 23 C14 -5.5501 -1.9718 4.2584 C.3 1 noname -0.0442 24 C15 -5.7859 0.4925 4.1791 C.3 1 noname -0.0442 25 H1 -8.8930 2.7978 -1.2826 H 1 noname 0.0302 26 H2 -8.6202 1.8812 -2.7838 H 1 noname 0.0302 27 H3 -7.8100 0.9870 0.0200 H 1 noname 0.0311 28 H4 -7.5371 0.0704 -1.4812 H 1 noname 0.0311 29 H5 -9.5118 0.3831 0.5054 H 1 noname 0.0263 30 H6 -10.4384 1.9024 0.4646 H 1 noname 0.0263 31 H7 -11.2664 0.3478 0.2081 H 1 noname 0.0263 32 H8 -6.4430 2.6417 -1.7972 H 1 noname 0.0575 33 H9 -10.0533 -1.0884 -1.4524 H 1 noname 0.0600 34 H10 -4.2731 -0.3583 -0.1801 H 1 noname 0.0315 35 H11 -6.0316 -0.5335 -0.3928 H 1 noname 0.0315 36 H12 -4.6564 1.0983 1.7897 H 1 noname 0.0313 37 H13 -6.4149 0.9231 1.5770 H 1 noname 0.0313 38 H14 -3.6275 2.3668 -0.0623 H 1 noname 0.0276 39 H15 -4.2812 2.9694 -1.6044 H 1 noname 0.0276 40 H16 -3.3547 1.4501 -1.5635 H 1 noname 0.0276 41 H17 -9.6651 0.3624 -3.9155 H 1 noname 0.0535 42 H18 -9.6630 -1.3417 -3.7252 H 1 noname 0.0535 43 H19 -5.2764 -1.6440 1.7257 H 1 noname 0.0575 44 H20 -10.0924 4.7913 -1.3335 H 1 noname 0.2283 45 H21 -6.5576 -2.3823 4.3259 H 1 noname 0.0276 46 H22 -5.1711 -1.7723 5.2607 H 1 noname 0.0276 47 H23 -6.7472 0.4751 4.6928 H 1 noname 0.0276 48 H24 -5.7784 1.3025 3.4497 H 1 noname 0.0276 49 H25 -4.9886 0.6502 4.9055 H 1 noname 0.0276 50 H26 -4.8982 -2.6889 3.7595 H 1 noname 0.0276 51 H27 -11.9406 2.6221 -5.2242 H 1 noname 0.2283 52 H28 -14.2394 4.1951 -4.1628 H 1 noname 0.2283 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 6 2 5 2 4 1 6 2 7 1 7 2 8 1 8 2 9 2 9 10 3 1 10 5 44 1 11 7 52 1 12 8 51 1 13 10 11 1 14 10 13 1 15 10 15 1 16 11 12 1 17 11 25 1 18 11 26 1 19 12 14 1 20 12 27 1 21 12 28 1 22 13 29 1 23 13 30 1 24 13 31 1 25 14 16 2 26 14 32 1 27 15 20 2 28 15 33 1 29 16 17 1 30 16 19 1 31 17 18 1 32 17 34 1 33 17 35 1 34 18 21 1 35 18 36 1 36 18 37 1 37 19 38 1 38 19 39 1 39 19 40 1 40 20 41 1 41 20 42 1 42 21 22 2 43 21 43 1 44 22 23 1 45 22 24 1 46 23 45 1 47 23 46 1 48 23 50 1 49 24 47 1 50 24 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1