@MOLECULE 71587887 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5306 0.2248 -4.8912 O.3 1 noname -0.2026 2 O2 -5.4452 -0.0038 -6.0683 O.2 1 noname -0.2548 3 C1 -1.1023 3.4899 -0.9974 C.3 1 noname -0.0250 4 C2 -2.4531 3.2616 -1.7611 C.3 1 noname 0.0029 5 C3 -1.0923 2.5753 0.2647 C.3 1 noname -0.0437 6 C4 -3.6717 3.1978 -0.9838 C.2 1 noname -0.0751 7 C5 -2.4131 2.6688 1.0876 C.3 1 noname -0.0342 8 C6 -1.0411 5.0017 -0.6148 C.3 1 noname -0.0590 9 C7 0.1439 3.2263 -1.9124 C.3 1 noname -0.0590 10 C8 -3.6253 2.9164 0.3387 C.2 1 noname -0.0797 11 C9 -2.3980 2.0629 -2.5867 C.2 1 noname -0.0656 12 C10 -4.9315 3.4863 -1.6667 C.3 1 noname -0.0433 13 C11 -2.3714 2.0222 -3.9299 C.2 1 noname -0.0574 14 C12 -2.2029 0.7067 -4.6129 C.3 1 noname 0.0852 15 C13 -2.5099 3.1935 -4.8279 C.3 1 noname -0.0413 16 C14 -1.3055 -0.4259 -4.0328 C.3 1 noname -0.0341 17 C15 -4.3118 0.5210 -5.9916 C.2 1 noname 0.1404 18 C16 -3.9770 1.3749 -7.1447 C.3 1 noname 0.0221 19 H1 -2.5599 4.1467 -2.3614 H 1 noname 0.0397 20 H2 -0.9418 1.5335 -0.0462 H 1 noname 0.0275 21 H3 -0.2424 2.8591 0.8950 H 1 noname 0.0275 22 H4 -2.5580 1.7362 1.6247 H 1 noname 0.0310 23 H5 -2.3302 3.4813 1.8109 H 1 noname 0.0310 24 H6 -0.1403 5.1905 -0.0332 H 1 noname 0.0236 25 H7 -1.9220 5.2848 -0.0400 H 1 noname 0.0236 26 H8 -1.0160 5.6232 -1.5171 H 1 noname 0.0236 27 H9 1.0564 3.3953 -1.3388 H 1 noname 0.0236 28 H10 0.1316 3.8953 -2.7825 H 1 noname 0.0236 29 H11 0.1744 2.1975 -2.2815 H 1 noname 0.0236 30 H12 -4.4781 2.9213 0.8395 H 1 noname 0.0575 31 H13 -2.3056 1.2143 -2.0445 H 1 noname 0.0582 32 H14 -5.1080 2.7548 -2.4623 H 1 noname 0.0276 33 H15 -5.7802 3.4552 -0.9885 H 1 noname 0.0276 34 H16 -4.8953 4.4887 -2.1075 H 1 noname 0.0276 35 H17 -1.6708 0.8561 -5.5498 H 1 noname 0.0654 36 H18 -2.6629 4.1786 -4.3859 H 1 noname 0.0277 37 H19 -3.2926 2.9987 -5.5610 H 1 noname 0.0277 38 H20 -1.6101 3.2153 -5.4427 H 1 noname 0.0277 39 H21 -0.3087 -0.0330 -3.8323 H 1 noname 0.0260 40 H22 -1.7428 -0.7973 -3.1060 H 1 noname 0.0260 41 H23 -1.2367 -1.2403 -4.7540 H 1 noname 0.0260 42 H24 -4.6894 2.1976 -7.2066 H 1 noname 0.0336 43 H25 -4.0235 0.7844 -8.0597 H 1 noname 0.0336 44 H26 -2.9705 1.7745 -7.0208 H 1 noname 0.0336 @BOND 1 14 1 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 8 1 7 3 9 1 8 4 6 1 9 4 11 1 10 4 19 1 11 5 7 1 12 5 20 1 13 5 21 1 14 6 10 2 15 6 12 1 16 7 10 1 17 7 22 1 18 7 23 1 19 8 24 1 20 8 25 1 21 8 26 1 22 9 27 1 23 9 28 1 24 9 29 1 25 10 30 1 26 11 13 2 27 11 31 1 28 12 32 1 29 12 33 1 30 12 34 1 31 13 14 1 32 13 15 1 33 14 16 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 18 1 42 18 42 1 43 18 43 1 44 18 44 1 @SUBSTRUCTURE 1 noname 1