@MOLECULE DB00982 50 50 1 SMALL USER_CHARGES @ATOM 1 O1 -11.0345 1.8565 1.4762 O.2 1 noname -0.2621 2 C1 -9.7956 1.7136 1.3925 C.2 1 noname 0.0918 3 O2 -9.1957 1.7191 0.1831 O.3 1 noname -0.2210 4 C2 -9.0519 1.5525 2.5197 C.2 1 noname 0.0585 5 C3 -7.7336 1.4004 2.4305 C.2 1 noname -0.0160 6 C4 -7.1426 1.4059 1.2391 C.2 1 noname -0.0507 7 C5 -6.9516 1.2311 3.6157 C.3 1 noname -0.0396 8 C6 -5.8244 1.2538 1.1499 C.2 1 noname -0.0586 9 C7 -5.2334 1.2593 -0.0415 C.2 1 noname -0.0577 10 C8 -3.9151 1.1072 -0.1307 C.2 1 noname -0.0559 11 C9 -3.3241 1.1126 -1.3221 C.2 1 noname -0.0561 12 C10 -3.1331 0.9378 1.0545 C.3 1 noname -0.0398 13 C11 -2.0058 0.9606 -1.4113 C.2 1 noname -0.0550 14 C12 -1.4149 0.9660 -2.6028 C.2 1 noname -0.0556 15 C13 -0.2910 0.2375 -2.7417 C.2 1 noname -0.0611 16 C14 -2.0383 1.7654 -3.6635 C.3 1 noname -0.0103 17 C15 0.4709 0.1198 -3.9830 C.3 1 noname -0.0316 18 C16 0.1900 -0.4696 -1.5956 C.3 1 noname -0.0433 19 C17 -1.4859 1.4519 -5.0885 C.3 1 noname -0.0437 20 C18 -1.8491 3.2529 -3.3592 C.3 1 noname -0.0558 21 C19 -3.5594 1.6109 -3.6078 C.3 1 noname -0.0558 22 C20 0.0324 1.1026 -5.1164 C.3 1 noname -0.0487 23 H1 -9.0518 0.8154 -0.1069 H 1 noname 0.2216 24 H2 -9.5174 1.5452 3.5052 H 1 noname 0.0689 25 H3 -7.7387 1.5350 0.3356 H 1 noname 0.0625 26 H4 -6.8200 0.1676 3.8153 H 1 noname 0.0279 27 H5 -5.9766 1.6983 3.4776 H 1 noname 0.0279 28 H6 -7.4623 1.6983 4.4578 H 1 noname 0.0279 29 H7 -5.2283 1.1247 2.0533 H 1 noname 0.0622 30 H8 -5.8294 1.3884 -0.9450 H 1 noname 0.0625 31 H9 -3.9201 1.2417 -2.2256 H 1 noname 0.0625 32 H10 -3.0015 -0.1256 1.2541 H 1 noname 0.0279 33 H11 -2.1581 1.4050 0.9164 H 1 noname 0.0279 34 H12 -3.6438 1.4050 1.8966 H 1 noname 0.0279 35 H13 -1.4098 0.8315 -0.5079 H 1 noname 0.0625 36 H14 1.4879 0.3932 -3.7017 H 1 noname 0.0312 37 H15 0.2556 -0.8886 -4.3364 H 1 noname 0.0312 38 H16 0.1156 -1.5425 -1.7730 H 1 noname 0.0276 39 H17 1.2312 -0.2027 -1.4145 H 1 noname 0.0276 40 H18 -0.4100 -0.2027 -0.7257 H 1 noname 0.0276 41 H19 -2.0036 0.5504 -5.4163 H 1 noname 0.0275 42 H20 -1.5881 2.3762 -5.6570 H 1 noname 0.0275 43 H21 -1.8300 3.4033 -2.2798 H 1 noname 0.0239 44 H22 -0.9085 3.5953 -3.7904 H 1 noname 0.0239 45 H23 -2.6742 3.8198 -3.7904 H 1 noname 0.0239 46 H24 -3.8834 1.5780 -2.5675 H 1 noname 0.0239 47 H25 -4.0292 2.4578 -4.1080 H 1 noname 0.0239 48 H26 -3.8494 0.6869 -4.1080 H 1 noname 0.0239 49 H27 0.5562 2.0382 -4.9204 H 1 noname 0.0270 50 H28 0.1979 0.5714 -6.0537 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 1 6 5 7 1 7 6 8 2 8 8 9 1 9 9 10 2 10 10 11 1 11 10 12 1 12 11 13 2 13 13 14 1 14 14 15 2 15 14 16 1 16 15 17 1 17 15 18 1 18 16 19 1 19 16 20 1 20 16 21 1 21 17 22 1 22 19 22 1 23 3 23 1 24 4 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 @SUBSTRUCTURE 1 noname 1