@MOLECULE 72941851 62 63 1 SMALL USER_CHARGES @ATOM 1 P1 3.5381 7.4843 2.9756 P 1 noname 0.0288 2 O1 -1.9763 1.1613 5.6011 O.2 1 noname -0.2898 3 O2 -5.0172 4.1438 5.9241 O.3 1 noname -0.2138 4 O3 -5.7290 3.9150 8.0428 O.2 1 noname -0.2494 5 O4 -2.7741 2.9837 3.5074 O.2 1 noname -0.2938 6 O5 4.1767 6.7265 4.2256 O.3 1 noname -0.1179 7 O6 2.3745 8.4333 3.4875 O.3 1 noname -0.1625 8 O7 4.6772 8.3840 2.3498 O.3 1 noname -0.1625 9 O8 3.0277 6.5302 1.9766 O.2 1 noname -0.1935 10 N1 -2.6496 2.8443 7.0771 N.3 1 noname -0.0655 11 N2 -1.3235 4.1720 4.8205 N.3 1 noname -0.0680 12 N3 -3.6868 7.5586 3.5389 N.2 1 noname -0.2524 13 C1 -4.1052 1.7636 8.6641 C.3 1 noname -0.0254 14 C2 -3.1371 0.5515 8.7991 C.3 1 noname -0.0451 15 C3 -4.0052 2.4454 7.2917 C.3 1 noname 0.1002 16 C4 -0.7777 3.0630 5.5177 C.3 1 noname 0.0921 17 C5 0.2025 3.5340 6.6180 C.3 1 noname -0.0034 18 C6 -1.8319 2.2740 6.1402 C.2 1 noname 0.0498 19 C7 -3.2774 -0.0361 10.2164 C.3 1 noname -0.0627 20 C8 -3.4616 -0.5691 7.7626 C.3 1 noname -0.0627 21 C9 -4.9314 3.5729 7.1341 C.2 1 noname 0.1440 22 C10 1.2499 4.3695 6.0081 C.2 1 noname -0.0500 23 C11 2.0411 3.8366 4.9624 C.2 1 noname -0.0418 24 C12 1.4210 5.7044 6.4325 C.2 1 noname -0.0418 25 C13 -2.3350 4.1016 3.8843 C.2 1 noname 0.0212 26 C14 -2.9237 5.2912 3.4040 C.2 1 noname 0.0109 27 C15 3.0253 4.6265 4.3660 C.2 1 noname -0.0097 28 C16 2.4183 6.4882 5.8429 C.2 1 noname -0.0097 29 C17 3.2249 5.9505 4.8151 C.2 1 noname 0.0106 30 C18 -3.0970 6.4930 4.1527 C.2 1 noname 0.0382 31 C19 -3.3971 5.2598 2.0582 C.2 1 noname -0.0033 32 C20 -2.6935 6.7915 5.5664 C.3 1 noname 0.0410 33 C21 -3.9873 6.4060 1.4803 C.2 1 noname -0.0257 34 C22 -4.1196 7.5538 2.2551 C.2 1 noname 0.0072 35 H1 -5.1368 1.4151 8.8090 H 1 noname 0.0291 36 H2 -3.8780 2.5090 9.4426 H 1 noname 0.0291 37 H3 -2.0975 0.8940 8.6822 H 1 noname 0.0298 38 H4 -4.3494 1.7706 6.5016 H 1 noname 0.0578 39 H5 -0.2759 2.4446 4.7629 H 1 noname 0.0570 40 H6 -2.3071 3.5587 7.6501 H 1 noname 0.1319 41 H7 -0.3393 4.0959 7.3925 H 1 noname 0.0337 42 H8 0.6646 2.6649 7.0834 H 1 noname 0.0337 43 H9 -2.5852 -0.8712 10.3262 H 1 noname 0.0233 44 H10 -4.3030 -0.3876 10.3601 H 1 noname 0.0233 45 H11 -3.0473 0.7260 10.9650 H 1 noname 0.0233 46 H12 -2.7508 -1.3910 7.8532 H 1 noname 0.0233 47 H13 -4.4969 -0.8956 7.8726 H 1 noname 0.0233 48 H14 -3.3934 -0.2648 6.7326 H 1 noname 0.0233 49 H15 -0.8830 5.0206 4.9670 H 1 noname 0.1322 50 H16 1.9048 2.8782 4.6127 H 1 noname 0.0626 51 H17 0.8287 6.1152 7.1686 H 1 noname 0.0626 52 H18 3.5823 4.2370 3.5958 H 1 noname 0.0650 53 H19 2.5462 7.4578 6.1549 H 1 noname 0.0650 54 H20 -5.7732 4.7354 5.7464 H 1 noname 0.2213 55 H21 -3.2999 4.4338 1.4787 H 1 noname 0.0631 56 H22 -2.7694 5.9548 6.2599 H 1 noname 0.0296 57 H23 -3.2803 7.6295 5.9425 H 1 noname 0.0296 58 H24 -1.6301 7.0305 5.5567 H 1 noname 0.0296 59 H25 -4.2987 6.3868 0.5214 H 1 noname 0.0639 60 H26 -4.5369 8.3980 1.8714 H 1 noname 0.0839 61 H27 4.9919 9.0259 3.0202 H 1 noname 0.2283 62 H28 1.9767 8.9029 2.7248 H 1 noname 0.2283 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 9 2 5 2 18 2 6 3 21 1 7 3 54 1 8 4 21 2 9 5 25 2 10 6 29 1 11 7 62 1 12 8 61 1 13 15 10 1 14 10 18 1 15 10 40 1 16 16 11 1 17 11 25 1 18 11 49 1 19 12 30 1 20 12 34 2 21 13 14 1 22 13 15 1 23 13 35 1 24 13 36 1 25 14 19 1 26 14 20 1 27 14 37 1 28 15 21 1 29 15 38 1 30 16 17 1 31 16 18 1 32 16 39 1 33 17 22 1 34 17 41 1 35 17 42 1 36 19 43 1 37 19 44 1 38 19 45 1 39 20 46 1 40 20 47 1 41 20 48 1 42 22 23 2 43 22 24 1 44 23 27 1 45 23 50 1 46 24 28 2 47 24 51 1 48 25 26 1 49 26 30 2 50 26 31 1 51 27 29 2 52 27 52 1 53 28 29 1 54 28 53 1 55 30 32 1 56 31 33 2 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 61 33 34 1 62 33 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1