@MOLECULE 86278289 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.4987 -0.0312 -0.3456 O.3 1 noname -0.2049 2 O2 -0.1311 1.0656 1.7105 O.2 1 noname -0.2540 3 C1 0.4663 3.0198 -1.6800 C.3 1 noname -0.0533 4 C2 -1.0422 3.2289 -1.8606 C.3 1 noname -0.0533 5 C3 0.8725 1.8875 -2.6434 C.3 1 noname -0.0533 6 C4 -1.8024 3.6748 -0.6092 C.3 1 noname -0.0533 7 C5 2.3983 1.7083 -2.7733 C.3 1 noname -0.0532 8 C6 -3.3176 3.4726 -0.8180 C.3 1 noname -0.0533 9 C7 3.1582 0.8987 -1.6720 C.3 1 noname -0.0508 10 C8 -3.9829 2.8282 0.4206 C.3 1 noname -0.0533 11 C9 2.6133 -0.5003 -1.2438 C.3 1 noname -0.0264 12 C10 -4.0033 1.2983 0.3201 C.3 1 noname -0.0528 13 C11 1.8059 -0.4491 0.0765 C.3 1 noname 0.0645 14 C12 -2.8627 0.5934 1.0610 C.3 1 noname -0.0439 15 C13 -1.7733 0.1284 0.0792 C.3 1 noname 0.0337 16 C14 1.7984 -1.8509 0.7264 C.3 1 noname -0.0380 17 C15 -0.4032 0.4769 0.6420 C.2 1 noname 0.1408 18 H1 0.6706 2.7144 -0.6538 H 1 noname 0.0266 19 H2 1.0331 3.9340 -1.8564 H 1 noname 0.0266 20 H3 -1.4912 2.3162 -2.2525 H 1 noname 0.0266 21 H4 -1.2070 3.9575 -2.6543 H 1 noname 0.0266 22 H5 0.4235 0.9508 -2.3131 H 1 noname 0.0266 23 H6 0.5125 2.1797 -3.6298 H 1 noname 0.0266 24 H7 -1.5995 4.7284 -0.4170 H 1 noname 0.0266 25 H8 -1.5080 3.0854 0.2591 H 1 noname 0.0266 26 H9 2.6334 1.2961 -3.7546 H 1 noname 0.0266 27 H10 2.8452 2.7013 -2.8216 H 1 noname 0.0266 28 H11 -3.7876 4.4343 -1.0237 H 1 noname 0.0266 29 H12 -3.4352 2.7715 -1.6443 H 1 noname 0.0266 30 H13 3.2905 1.5230 -0.7884 H 1 noname 0.0267 31 H14 4.1536 0.7445 -2.0884 H 1 noname 0.0267 32 H15 -5.0030 3.1994 0.5195 H 1 noname 0.0266 33 H16 -3.4088 3.1439 1.2917 H 1 noname 0.0266 34 H17 1.9856 -0.9044 -2.0381 H 1 noname 0.0293 35 H18 3.4828 -1.1295 -1.0541 H 1 noname 0.0293 36 H19 -4.9597 0.9229 0.6842 H 1 noname 0.0267 37 H20 -3.9376 1.0657 -0.7427 H 1 noname 0.0267 38 H21 2.2757 0.2513 0.7781 H 1 noname 0.0606 39 H22 -3.2572 -0.2678 1.6004 H 1 noname 0.0272 40 H23 -2.4400 1.2433 1.8272 H 1 noname 0.0272 41 H24 -1.9104 0.6290 -0.8793 H 1 noname 0.0372 42 H25 -1.8450 -0.9313 -0.1659 H 1 noname 0.0372 43 H26 2.8117 -2.1174 1.0270 H 1 noname 0.0257 44 H27 1.1501 -1.8417 1.6026 H 1 noname 0.0257 45 H28 1.4282 -2.5824 0.0081 H 1 noname 0.0257 @BOND 1 1 13 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 18 1 7 3 19 1 8 4 6 1 9 4 20 1 10 4 21 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 9 1 18 7 26 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 11 1 24 9 30 1 25 9 31 1 26 10 12 1 27 10 32 1 28 10 33 1 29 11 13 1 30 11 34 1 31 11 35 1 32 12 14 1 33 12 36 1 34 12 37 1 35 13 16 1 36 13 38 1 37 14 15 1 38 14 39 1 39 14 40 1 40 15 17 1 41 15 41 1 42 15 42 1 43 16 43 1 44 16 44 1 45 16 45 1 @SUBSTRUCTURE 1 noname 1