@MOLECULE 119025639 52 51 1 SMALL USER_CHARGES @ATOM 1 P1 -0.0749 8.7193 3.3321 P 1 noname 0.0688 2 P2 2.0927 8.8154 1.7255 P 1 noname 0.0623 3 O1 0.7824 9.3120 4.5805 O.3 1 noname -0.1402 4 O2 0.5558 9.2684 1.9844 O.3 1 noname -0.0276 5 O3 -0.0599 7.1260 3.2084 O.3 1 noname -0.1572 6 O4 -1.4744 9.1675 3.4179 O.2 1 noname -0.1851 7 O5 2.5162 9.3409 0.2995 O.3 1 noname -0.1585 8 O6 3.0396 9.4869 2.7882 O.3 1 noname -0.1585 9 O7 2.2781 7.3625 1.7528 O.2 1 noname -0.1871 10 C1 0.5317 8.9307 5.9500 C.3 1 noname 0.0993 11 C2 0.6920 7.3733 6.0545 C.3 1 noname -0.0160 12 C3 0.4703 6.8297 7.4541 C.3 1 noname -0.0317 13 C4 -0.9157 9.3717 6.3855 C.3 1 noname -0.0311 14 C5 0.6183 5.4151 7.5282 C.2 1 noname -0.0825 15 C6 1.5319 9.5737 6.8488 C.2 1 noname -0.0735 16 C7 0.3250 4.7879 8.6736 C.2 1 noname -0.0799 17 C8 0.4629 3.3421 8.6652 C.3 1 noname -0.0288 18 C9 -0.8791 2.6986 8.2118 C.3 1 noname -0.0311 19 C10 -0.1993 5.4547 9.8926 C.3 1 noname -0.0439 20 C11 2.8602 9.3786 6.8167 C.2 1 noname -0.0860 21 C12 -0.8424 1.2438 8.2291 C.2 1 noname -0.0837 22 C13 -1.8620 0.4128 7.9124 C.2 1 noname -0.0821 23 C14 -1.7197 -1.0170 7.9698 C.3 1 noname -0.0442 24 C15 -3.1772 0.8140 7.4938 C.3 1 noname -0.0442 25 H1 -0.0673 6.8832 5.4632 H 1 noname 0.0302 26 H2 1.6697 7.0446 5.6824 H 1 noname 0.0302 27 H3 -0.5720 7.0248 7.6973 H 1 noname 0.0311 28 H4 1.1349 7.2899 8.1957 H 1 noname 0.0311 29 H5 -1.1033 9.2778 7.4587 H 1 noname 0.0263 30 H6 -1.6581 8.7915 5.8626 H 1 noname 0.0263 31 H7 -1.0985 10.4081 6.1196 H 1 noname 0.0263 32 H8 0.8986 4.9002 6.7075 H 1 noname 0.0575 33 H9 1.2297 10.1509 7.5964 H 1 noname 0.0600 34 H10 0.7417 3.0105 9.6677 H 1 noname 0.0315 35 H11 1.2727 3.0056 7.9992 H 1 noname 0.0315 36 H12 -1.6712 3.0378 8.8825 H 1 noname 0.0313 37 H13 -1.1177 3.0385 7.1983 H 1 noname 0.0313 38 H14 -1.1878 5.0518 10.1258 H 1 noname 0.0276 39 H15 0.4930 5.2570 10.7085 H 1 noname 0.0276 40 H16 -0.3321 6.5510 9.8674 H 1 noname 0.0276 41 H17 3.2899 8.8238 6.1200 H 1 noname 0.0535 42 H18 3.4596 9.7764 7.5117 H 1 noname 0.0535 43 H19 0.0270 0.8456 8.5058 H 1 noname 0.0575 44 H20 0.7760 6.8819 3.6847 H 1 noname 0.2283 45 H21 -1.4661 -1.3163 8.9867 H 1 noname 0.0276 46 H22 -2.6579 -1.4875 7.6759 H 1 noname 0.0276 47 H23 -3.6402 1.4146 8.2767 H 1 noname 0.0276 48 H24 -3.7850 -0.0714 7.3077 H 1 noname 0.0276 49 H25 -3.1036 1.4030 6.5796 H 1 noname 0.0276 50 H26 -0.9273 -1.3308 7.2903 H 1 noname 0.0276 51 H27 2.9745 10.4619 2.7140 H 1 noname 0.2283 52 H28 2.4409 10.3177 0.2756 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