@MOLECULE 101931559 52 51 1 SMALL USER_CHARGES @ATOM 1 P1 -8.3188 1.2168 3.0002 P 1 noname 0.0688 2 P2 -5.9941 1.9185 4.1488 P 1 noname 0.0623 3 O1 -8.2729 2.5163 2.0391 O.3 1 noname -0.1402 4 O2 -7.5442 1.5701 4.3500 O.3 1 noname -0.0276 5 O3 -7.5871 -0.0731 2.4270 O.3 1 noname -0.1572 6 O4 -9.7049 0.8681 3.3511 O.2 1 noname -0.1851 7 O5 -5.3522 2.1285 5.5777 O.3 1 noname -0.1585 8 O6 -5.8399 3.2710 3.3507 O.3 1 noname -0.1585 9 O7 -5.2417 0.8638 3.4632 O.2 1 noname -0.1871 10 C1 -8.8068 2.4823 0.6833 C.3 1 noname 0.0993 11 C2 -8.0530 1.3621 -0.1015 C.3 1 noname -0.0160 12 C3 -8.5068 1.2255 -1.5370 C.3 1 noname -0.0317 13 C4 -10.3473 2.2129 0.7206 C.3 1 noname -0.0311 14 C5 -7.8552 0.1598 -2.2222 C.2 1 noname -0.0825 15 C6 -8.5421 3.7899 0.0195 C.2 1 noname -0.0735 16 C7 -8.2833 -0.1927 -3.4418 C.2 1 noname -0.0799 17 C8 -7.5690 -1.2825 -4.0841 C.3 1 noname -0.0288 18 C9 -6.3584 -0.6676 -4.8315 C.3 1 noname -0.0311 19 C10 -9.3734 0.4899 -4.1785 C.3 1 noname -0.0439 20 C11 -7.3280 4.3074 -0.2368 C.2 1 noname -0.0860 21 C12 -5.5849 -1.6523 -5.5653 C.2 1 noname -0.0837 22 C13 -4.4957 -1.3992 -6.3227 C.2 1 noname -0.0821 23 C14 -3.7994 -2.4460 -7.0180 C.3 1 noname -0.0442 24 C15 -3.9023 -0.1062 -6.5362 C.3 1 noname -0.0442 25 H1 -8.2870 0.3903 0.3177 H 1 noname 0.0302 26 H2 -6.9630 1.4909 -0.0645 H 1 noname 0.0302 27 H3 -9.5536 0.9330 -1.4952 H 1 noname 0.0311 28 H4 -8.3880 2.1564 -2.1091 H 1 noname 0.0311 29 H5 -10.8324 2.3639 -0.2521 H 1 noname 0.0263 30 H6 -10.5422 1.2095 1.0601 H 1 noname 0.0263 31 H7 -10.8355 2.8702 1.4250 H 1 noname 0.0263 32 H8 -7.0893 -0.3230 -1.7780 H 1 noname 0.0575 33 H9 -9.2933 4.3143 -0.3463 H 1 noname 0.0600 34 H10 -8.2415 -1.8045 -4.7710 H 1 noname 0.0315 35 H11 -7.2217 -2.0412 -3.3630 H 1 noname 0.0315 36 H12 -6.7293 0.0839 -5.5335 H 1 noname 0.0313 37 H13 -5.7047 -0.1665 -4.1084 H 1 noname 0.0313 38 H14 -10.1354 -0.2474 -4.4355 H 1 noname 0.0276 39 H15 -9.9020 1.3082 -3.6624 H 1 noname 0.0276 40 H16 -8.9556 0.9365 -5.0813 H 1 noname 0.0276 41 H17 -6.4976 3.8746 0.0742 H 1 noname 0.0535 42 H18 -7.2302 5.1478 -0.7738 H 1 noname 0.0535 43 H19 -5.9097 -2.5907 -5.4869 H 1 noname 0.0575 44 H20 -6.9852 0.3033 1.7471 H 1 noname 0.2283 45 H21 -4.4789 -2.9313 -7.7186 H 1 noname 0.0276 46 H22 -2.9568 -2.0216 -7.5639 H 1 noname 0.0276 47 H23 -3.4342 -3.1793 -6.2990 H 1 noname 0.0276 48 H24 -4.6327 0.5566 -7.0002 H 1 noname 0.0276 49 H25 -3.5882 0.3119 -5.5798 H 1 noname 0.0276 50 H26 -3.0363 -0.2074 -7.1904 H 1 noname 0.0276 51 H27 -6.2697 3.9961 3.8506 H 1 noname 0.2283 52 H28 -5.8082 2.8652 6.0356 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 47 1 49 24 48 1 50 24 49 1 51 24 50 1 @SUBSTRUCTURE 1 noname 1