@MOLECULE 72941736 64 65 1 SMALL USER_CHARGES @ATOM 1 P1 3.0735 -0.5679 -0.4512 P.3 1 noname 0.0656 2 O1 4.1355 -1.3671 -1.3218 O.3 1 noname -0.2135 3 O2 3.8757 0.4526 0.4852 O.3 1 noname -0.2135 4 O3 5.9091 0.3799 -2.9051 O.3 1 noname -0.3955 5 O4 2.5926 -1.6886 0.5652 O.3 1 noname -0.1646 6 C1 6.0967 -0.0242 -0.5371 C.3 1 noname 0.0413 7 C2 7.0661 -0.0322 0.6466 C.3 1 noname -0.0409 8 C3 4.9612 1.0068 -0.2710 C.3 1 noname 0.0658 9 C4 5.4171 -1.4208 -0.6612 C.3 1 noname 0.0658 10 C5 6.8257 0.3789 -1.8205 C.3 1 noname 0.0533 11 C6 8.1821 -1.0456 0.3850 C.3 1 noname -0.0528 12 C7 -0.1161 -1.4263 -0.2738 C.3 1 noname 0.0283 13 C8 -0.9774 0.7922 4.1131 C.3 1 noname 0.0142 14 C9 9.1515 -1.0535 1.5687 C.3 1 noname -0.0561 15 C10 0.3449 -0.9491 1.0268 C.2 1 noname -0.0129 16 C11 -0.0557 0.1309 3.1939 C.2 1 noname -0.0568 17 C12 1.7176 -1.1265 1.4255 C.2 1 noname -0.0045 18 C13 -0.5560 -0.3017 1.9193 C.2 1 noname -0.0512 19 C14 -0.6121 -2.8676 -0.1417 C.3 1 noname -0.0560 20 C15 -1.2589 -0.5369 -0.7676 C.3 1 noname -0.0560 21 C16 1.0397 -1.3744 -1.2750 C.3 1 noname -0.0560 22 C17 1.3060 -0.0546 3.6090 C.2 1 noname -0.0569 23 C18 -1.6474 -0.2552 5.0047 C.3 1 noname -0.0561 24 C19 -2.0460 1.5401 3.3135 C.3 1 noname -0.0561 25 C20 -0.2045 1.7845 4.9843 C.3 1 noname -0.0561 26 C21 2.2031 -0.7023 2.7082 C.2 1 noname -0.0200 27 C22 10.2675 -2.0669 1.3072 C.3 1 noname -0.0654 28 H1 6.5293 -0.3090 1.5539 H 1 noname 0.0275 29 H2 7.4984 0.9609 0.7688 H 1 noname 0.0275 30 H3 4.5855 1.3868 -1.2210 H 1 noname 0.0579 31 H4 5.4121 1.8344 0.2767 H 1 noname 0.0579 32 H5 5.2966 -1.8556 0.3310 H 1 noname 0.0579 33 H6 6.1011 -2.0502 -1.2305 H 1 noname 0.0579 34 H7 7.2476 1.3768 -1.7005 H 1 noname 0.0571 35 H8 7.6265 -0.3324 -2.0222 H 1 noname 0.0571 36 H9 7.7498 -2.0387 0.2628 H 1 noname 0.0267 37 H10 8.7189 -0.7688 -0.5223 H 1 noname 0.0267 38 H11 8.6147 -1.3303 2.4761 H 1 noname 0.0264 39 H12 9.5838 -0.0604 1.6910 H 1 noname 0.0264 40 H13 -1.5307 -0.1494 1.6603 H 1 noname 0.0629 41 H14 -1.6031 -0.8931 -1.7385 H 1 noname 0.0239 42 H15 -2.0823 -0.5738 -0.0543 H 1 noname 0.0239 43 H16 -0.9056 0.4899 -0.8617 H 1 noname 0.0239 44 H17 -0.9563 -3.2239 -1.1126 H 1 noname 0.0239 45 H18 -1.4355 -2.9046 0.5716 H 1 noname 0.0239 46 H19 0.2021 -3.5012 0.2101 H 1 noname 0.0239 47 H20 0.6955 -1.7307 -2.2460 H 1 noname 0.0239 48 H21 1.3930 -0.3476 -1.3691 H 1 noname 0.0239 49 H22 1.8538 -2.0080 -0.9232 H 1 noname 0.0239 50 H23 1.6236 0.2678 4.5231 H 1 noname 0.0626 51 H24 6.3760 0.6382 -3.7271 H 1 noname 0.2100 52 H25 -2.3355 0.2385 5.6909 H 1 noname 0.0239 53 H26 -2.1980 -0.9621 4.3841 H 1 noname 0.0239 54 H27 -0.8861 -0.7880 5.5744 H 1 noname 0.0239 55 H28 -2.7341 2.0338 3.9997 H 1 noname 0.0239 56 H29 -2.5966 0.8332 2.6928 H 1 noname 0.0239 57 H30 -1.5687 2.2863 2.6782 H 1 noname 0.0239 58 H31 -0.8927 2.2781 5.6705 H 1 noname 0.0239 59 H32 0.2728 2.5306 4.3491 H 1 noname 0.0239 60 H33 0.5568 1.2516 5.5539 H 1 noname 0.0239 61 H34 3.1755 -0.8617 2.9718 H 1 noname 0.0650 62 H35 10.9581 -2.0726 2.1505 H 1 noname 0.0230 63 H36 9.8352 -3.0600 1.1849 H 1 noname 0.0230 64 H37 10.8043 -1.7901 0.3998 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 2 9 1 5 3 8 1 6 4 10 1 7 4 51 1 8 5 17 1 9 6 7 1 10 6 8 1 11 6 9 1 12 6 10 1 13 7 11 1 14 7 28 1 15 7 29 1 16 8 30 1 17 8 31 1 18 9 32 1 19 9 33 1 20 10 34 1 21 10 35 1 22 11 14 1 23 11 36 1 24 11 37 1 25 12 15 1 26 12 19 1 27 12 20 1 28 12 21 1 29 13 16 1 30 13 23 1 31 13 24 1 32 13 25 1 33 14 27 1 34 14 38 1 35 14 39 1 36 15 17 2 37 15 18 1 38 16 18 2 39 16 22 1 40 17 26 1 41 18 40 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 41 1 46 20 42 1 47 20 43 1 48 21 47 1 49 21 48 1 50 21 49 1 51 22 26 2 52 22 50 1 53 23 52 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 58 1 60 25 59 1 61 25 60 1 62 26 61 1 63 27 62 1 64 27 63 1 65 27 64 1 @SUBSTRUCTURE 1 noname 1