@MOLECULE 119025813 52 51 1 SMALL USER_CHARGES @ATOM 1 P1 9.2885 3.1669 4.9520 P 1 noname 0.0688 2 P2 11.2431 2.0402 3.8409 P 1 noname 0.0623 3 O1 8.7766 1.7985 5.4390 O.3 1 noname -0.1402 4 O2 10.8243 3.1314 4.8436 O.3 1 noname -0.0276 5 O3 8.6835 3.4795 3.5708 O.3 1 noname -0.1572 6 O4 8.8970 4.1872 5.8897 O.2 1 noname -0.1851 7 O5 12.7788 2.0048 3.7324 O.3 1 noname -0.1585 8 O6 10.7311 0.6718 4.3278 O.3 1 noname -0.1585 9 O7 10.6773 2.3325 2.5493 O.2 1 noname -0.1871 10 C1 7.3605 1.8312 5.5390 C.3 1 noname 0.0993 11 C2 6.7594 2.1418 4.1667 C.3 1 noname -0.0160 12 C3 5.2336 2.1770 4.2744 C.3 1 noname -0.0317 13 C4 6.9444 2.9153 6.5352 C.3 1 noname -0.0311 14 C5 4.6717 2.4672 2.9919 C.2 1 noname -0.0825 15 C6 6.8851 0.5606 5.9911 C.2 1 noname -0.0735 16 C7 3.3521 2.5477 2.8467 C.2 1 noname -0.0799 17 C8 2.4951 2.3439 3.9732 C.3 1 noname -0.0288 18 C9 2.2430 3.6821 4.6708 C.3 1 noname -0.0311 19 C10 2.7903 2.8379 1.5641 C.3 1 noname -0.0439 20 C11 7.1316 -0.5341 5.2772 C.2 1 noname -0.0860 21 C12 1.3860 3.4783 5.7973 C.2 1 noname -0.0837 22 C13 1.0301 4.5101 6.5574 C.2 1 noname -0.0821 23 C14 0.1732 4.3063 7.6839 C.3 1 noname -0.0442 24 C15 1.5045 5.8232 6.2481 C.3 1 noname -0.0442 25 H1 7.1217 3.1103 3.8221 H 1 noname 0.0302 26 H2 7.0557 1.3694 3.4570 H 1 noname 0.0302 27 H3 4.9372 2.9493 4.9842 H 1 noname 0.0311 28 H4 4.8712 1.2085 4.6191 H 1 noname 0.0311 29 H5 5.8574 2.9404 6.6119 H 1 noname 0.0263 30 H6 7.3068 3.8839 6.1905 H 1 noname 0.0263 31 H7 7.3727 2.6941 7.5128 H 1 noname 0.0263 32 H8 5.2650 2.6083 2.2120 H 1 noname 0.0575 33 H9 6.3725 0.4958 6.8356 H 1 noname 0.0600 34 H10 2.9700 1.6542 4.6710 H 1 noname 0.0315 35 H11 1.5467 1.9250 3.6371 H 1 noname 0.0315 36 H12 3.1914 4.1010 5.0069 H 1 noname 0.0313 37 H13 1.7680 4.3717 3.9730 H 1 noname 0.0313 38 H14 2.2084 3.7578 1.6221 H 1 noname 0.0276 39 H15 2.1424 2.0169 1.2570 H 1 noname 0.0276 40 H16 3.5918 2.9603 0.8356 H 1 noname 0.0276 41 H17 7.6442 -0.4693 4.4327 H 1 noname 0.0535 42 H18 6.8025 -1.4138 5.5902 H 1 noname 0.0535 43 H19 1.0576 2.5692 6.0114 H 1 noname 0.0575 44 H20 9.0093 4.3502 3.2609 H 1 noname 0.2283 45 H21 -0.8664 4.4108 7.3732 H 1 noname 0.0276 46 H22 0.3993 5.0468 8.4511 H 1 noname 0.0276 47 H23 0.6562 6.4800 6.0559 H 1 noname 0.0276 48 H24 2.0796 6.2093 7.0897 H 1 noname 0.0276 49 H25 2.1394 5.7811 5.3631 H 1 noname 0.0276 50 H26 0.3333 3.3059 8.0860 H 1 noname 0.0276 51 H27 10.9976 -0.0226 3.6897 H 1 noname 0.2283 52 H28 13.1639 1.8058 4.6114 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