@MOLECULE DB02976 59 61 1 SMALL USER_CHARGES @ATOM 1 P1 -3.8568 -2.8747 -2.3114 P 1 noname 0.0748 2 O1 -5.2346 -3.3798 -2.4491 O.2 1 noname -0.1837 3 O2 -3.4296 -3.0982 -0.7785 O.3 1 noname -0.0256 4 O3 -3.9520 -1.3628 -2.8302 O.3 1 noname -0.1239 5 O4 -2.9435 -3.6912 -3.3129 O.3 1 noname -0.1563 6 P2 -1.8969 -3.0187 -0.3118 P 1 noname 0.0674 7 C1 -3.3002 -0.3077 -2.1452 C.3 1 noname 0.2064 8 O5 -1.8100 -3.6414 1.0154 O.2 1 noname -0.1856 9 O6 -1.4967 -1.4791 -0.2100 O.3 1 noname -0.1456 10 O7 -0.9633 -3.8057 -1.3194 O.3 1 noname -0.1575 11 O8 -3.3400 0.7428 -3.1469 O.3 1 noname -0.3402 12 C2 -3.9474 0.0794 -0.7726 C.3 1 noname 0.1799 13 C3 -0.1063 -1.1499 -0.2802 C.3 1 noname 0.0915 14 C4 -3.0968 2.1238 -2.7600 C.3 1 noname 0.1124 15 F1 -4.6839 -0.8986 -0.1437 F 1 noname -0.2387 16 C5 -4.7795 1.3597 -0.8929 C.3 1 noname 0.1188 17 C6 0.0607 0.3741 -0.5330 C.3 1 noname 0.1127 18 C7 -3.9229 2.5276 -1.4673 C.3 1 noname 0.1115 19 C8 -1.5611 2.3624 -2.8963 C.3 1 noname 0.0722 20 O9 -5.2793 1.6309 0.4121 O.3 1 noname -0.3869 21 O10 -0.6455 1.2351 0.3818 O.3 1 noname -0.3508 22 C9 1.5213 0.8315 -0.4672 C.3 1 noname 0.1124 23 O11 -3.1584 3.0072 -0.3794 O.3 1 noname -0.3874 24 O12 -1.0448 3.7007 -2.9484 O.3 1 noname -0.3934 25 C10 -0.1026 2.5522 0.1548 C.3 1 noname 0.1514 26 O13 2.1308 0.8147 -1.7605 O.3 1 noname -0.3873 27 C11 1.3983 2.2319 0.1601 C.3 1 noname 0.1230 28 N1 -0.6108 3.6016 1.0610 N.3 1 noname 0.0573 29 O14 2.0944 3.2251 -0.5598 O.3 1 noname -0.3860 30 C12 -1.3234 4.7051 0.6065 C.2 1 noname 0.1091 31 C13 -0.4588 3.4578 2.4228 C.2 1 noname -0.0431 32 O15 -1.4656 5.0046 -0.6024 O.2 1 noname -0.2474 33 N2 -1.9630 5.5402 1.4939 N.2 1 noname -0.1286 34 C14 -1.1122 4.2870 3.3704 C.2 1 noname 0.0228 35 C15 -1.8897 5.3340 2.8347 C.2 1 noname 0.0411 36 O16 -2.5940 6.1521 3.6480 O.3 1 noname -0.2572 37 H1 -2.3318 -4.2381 -2.8146 H 1 noname 0.2283 38 H2 -2.2779 -0.5998 -1.9052 H 1 noname 0.0964 39 H3 -0.3341 -4.3361 -0.8249 H 1 noname 0.2283 40 H4 -3.1540 0.1523 -0.0288 H 1 noname 0.0744 41 H5 0.2920 -1.3751 0.7091 H 1 noname 0.0605 42 H6 0.2707 -1.6819 -1.1536 H 1 noname 0.0605 43 H7 -3.5335 2.8154 -3.4805 H 1 noname 0.0657 44 H8 -5.6608 1.2420 -1.5234 H 1 noname 0.0661 45 H9 -0.4026 0.5364 -1.5062 H 1 noname 0.0657 46 H10 -4.5084 3.3984 -1.7623 H 1 noname 0.0657 47 H11 -1.1084 1.9681 -1.9865 H 1 noname 0.0591 48 H12 -1.2738 1.9587 -3.8672 H 1 noname 0.0591 49 H13 -5.4533 0.8033 0.8665 H 1 noname 0.2107 50 H14 2.2150 0.1718 0.0541 H 1 noname 0.0657 51 H15 -2.8087 2.2643 0.1182 H 1 noname 0.2106 52 H16 -0.9179 4.0297 -2.0555 H 1 noname 0.2101 53 H17 -0.4637 3.0241 -0.7590 H 1 noname 0.0816 54 H18 2.2627 -0.0941 -2.0403 H 1 noname 0.2106 55 H19 1.8882 2.2944 1.1318 H 1 noname 0.0671 56 H20 2.5175 3.8287 0.0552 H 1 noname 0.2107 57 H21 0.2016 2.6599 2.7624 H 1 noname 0.0759 58 H22 -1.0223 4.1293 4.4452 H 1 noname 0.0677 59 H23 -2.4054 5.9330 4.5635 H 1 noname 0.2199 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 18 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 1 25 21 25 1 26 22 26 1 27 22 27 1 28 25 28 1 29 25 27 1 30 27 29 1 31 28 30 1 32 28 31 1 33 30 32 2 34 30 33 1 35 31 34 2 36 33 35 2 37 34 35 1 38 35 36 1 39 5 37 1 40 7 38 1 41 10 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 27 55 1 58 29 56 1 59 31 57 1 60 34 58 1 61 36 59 1 @SUBSTRUCTURE 1 noname 1