@MOLECULE DB04695 52 51 1 SMALL USER_CHARGES @ATOM 1 S1 3.9697 -2.8524 -0.3013 S.3 1 noname 0.0513 2 P1 5.7800 -3.4540 -0.0841 P 1 noname 0.0549 3 C1 3.7743 -1.2430 0.4807 C.3 1 noname 0.0254 4 O1 6.0849 -3.5619 1.3191 O.2 1 noname -0.2116 5 O2 6.7389 -2.4441 -0.7416 O.3 1 noname -0.0396 6 O3 5.9471 -4.8310 -0.7531 O.3 1 noname -0.1790 7 C2 2.4260 -0.7949 0.3189 C.2 1 noname -0.0752 8 P2 8.1909 -2.9266 -0.5674 P 1 noname 0.0547 9 C3 1.6737 -0.5505 1.3881 C.2 1 noname -0.0756 10 O4 9.0875 -1.9823 -1.1822 O.2 1 noname -0.1884 11 O5 8.5170 -3.0420 0.9333 O.3 1 noname -0.1593 12 O6 8.3580 -4.3036 -1.2364 O.3 1 noname -0.1593 13 C4 0.3254 -0.1025 1.2264 C.3 1 noname -0.0288 14 C5 2.2131 -0.7358 2.6994 C.3 1 noname -0.0439 15 C6 -0.3124 0.1025 2.6019 C.3 1 noname -0.0311 16 C7 -1.6608 0.5505 2.4401 C.2 1 noname -0.0823 17 C8 -2.4131 0.7949 3.5093 C.2 1 noname -0.0798 18 C9 -3.7614 1.2430 3.3476 C.3 1 noname -0.0288 19 C10 -1.8737 0.6097 4.8207 C.3 1 noname -0.0439 20 C11 -3.7881 2.7719 3.2965 C.3 1 noname -0.0311 21 C12 -5.1365 3.2199 3.1348 C.2 1 noname -0.0837 22 C13 -5.4009 4.5215 3.0648 C.2 1 noname -0.0821 23 C14 -6.7492 4.9695 2.9031 C.3 1 noname -0.0442 24 C15 -4.3368 5.4729 3.1513 C.3 1 noname -0.0442 25 H1 3.8694 -1.3303 1.5630 H 1 noname 0.0432 26 H2 4.3445 -0.4855 -0.0572 H 1 noname 0.0432 27 H3 6.0292 -5.5075 -0.0769 H 1 noname 0.2268 28 H4 1.9562 -0.6344 -0.6514 H 1 noname 0.0584 29 H5 8.5704 -3.9685 1.1788 H 1 noname 0.2283 30 H6 8.4401 -4.9801 -0.5602 H 1 noname 0.2283 31 H7 0.3962 0.8709 0.7410 H 1 noname 0.0315 32 H8 -0.1982 -0.9210 0.7323 H 1 noname 0.0315 33 H9 2.2995 -1.8018 2.9095 H 1 noname 0.0276 34 H10 3.1986 -0.2733 2.7556 H 1 noname 0.0276 35 H11 1.5525 -0.2733 3.4328 H 1 noname 0.0276 36 H12 -0.3833 -0.8709 3.0873 H 1 noname 0.0313 37 H13 0.2111 0.9210 3.0959 H 1 noname 0.0313 38 H14 -2.1306 0.7110 1.4698 H 1 noname 0.0575 39 H15 -4.0797 0.8691 2.3744 H 1 noname 0.0315 40 H16 -4.2851 0.9282 4.2502 H 1 noname 0.0315 41 H17 -1.7872 -0.4564 5.0307 H 1 noname 0.0276 42 H18 -0.8882 1.0721 4.8768 H 1 noname 0.0276 43 H19 -2.5343 1.0721 5.5540 H 1 noname 0.0276 44 H20 -3.4698 3.1457 4.2696 H 1 noname 0.0313 45 H21 -3.2645 3.0866 2.3938 H 1 noname 0.0313 46 H22 -5.9910 2.5471 3.0624 H 1 noname 0.0575 47 H23 -7.2021 5.1200 3.8830 H 1 noname 0.0276 48 H24 -6.7560 5.9096 2.3514 H 1 noname 0.0276 49 H25 -7.3173 4.2205 2.3514 H 1 noname 0.0276 50 H26 -4.1128 5.6732 4.1991 H 1 noname 0.0276 51 H27 -3.4500 5.0719 2.6604 H 1 noname 0.0276 52 H28 -4.6365 6.3988 2.6604 H 1 noname 0.0276 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 2 6 1 6 3 7 1 7 5 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 13 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 17 19 1 19 18 20 1 20 20 21 1 21 21 22 2 22 22 23 1 23 22 24 1 24 3 25 1 25 3 26 1 26 6 27 1 27 7 28 1 28 11 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 18 39 1 39 18 40 1 40 19 41 1 41 19 42 1 42 19 43 1 43 20 44 1 44 20 45 1 45 21 46 1 46 23 47 1 47 23 48 1 48 23 49 1 49 24 50 1 50 24 51 1 51 24 52 1 @SUBSTRUCTURE 1 noname 1