@MOLECULE 73425513 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.8647 5.9599 -6.1009 O.3 1 noname -0.2032 2 O2 -1.2535 3.6436 -5.6110 O.3 1 noname -0.2053 3 O3 3.6505 3.0905 -1.1932 O.2 1 noname -0.2980 4 O4 1.8461 7.7276 -7.1373 O.2 1 noname -0.2527 5 O5 -3.4266 4.0343 -5.8374 O.2 1 noname -0.2551 6 C1 3.3919 3.8357 -4.7364 C.3 1 noname -0.0010 7 C2 2.9510 2.9141 -3.5289 C.3 1 noname 0.0258 8 C3 2.4106 4.9881 -5.1616 C.3 1 noname 0.0771 9 C4 1.1363 4.4493 -5.8995 C.3 1 noname 0.0249 10 C5 4.8551 4.2227 -4.3450 C.3 1 noname -0.0313 11 C6 1.4451 2.8123 -3.0661 C.3 1 noname -0.0316 12 C7 0.0403 3.8018 -5.0205 C.3 1 noname 0.0736 13 C8 0.4529 2.5103 -4.2544 C.3 1 noname -0.0224 14 C9 0.5979 5.7219 -6.6331 C.3 1 noname 0.0501 15 C10 5.0063 4.0352 -2.8193 C.3 1 noname 0.0093 16 C11 3.8254 3.3259 -2.4177 C.2 1 noname 0.1354 17 C12 5.4503 5.6000 -4.7272 C.3 1 noname -0.0617 18 C13 1.7957 6.5713 -6.6552 C.2 1 noname 0.1428 19 C14 0.9814 4.0249 -2.1579 C.3 1 noname -0.0617 20 C15 0.1452 5.3259 -8.0462 C.3 1 noname -0.0526 21 C16 -2.4137 4.3052 -5.1842 C.2 1 noname 0.1393 22 C17 -2.6029 5.2880 -4.0669 C.3 1 noname 0.0220 23 H1 3.4598 3.2070 -5.6341 H 1 noname 0.0340 24 H2 3.2729 1.8968 -3.7867 H 1 noname 0.0389 25 H3 2.1862 5.6153 -4.3019 H 1 noname 0.0617 26 H4 1.4294 3.6721 -6.6272 H 1 noname 0.0364 27 H5 5.5013 3.4762 -4.8177 H 1 noname 0.0308 28 H6 1.4003 1.9093 -2.4321 H 1 noname 0.0308 29 H7 -0.0898 4.5852 -4.3094 H 1 noname 0.0614 30 H8 -0.4631 2.0707 -3.8153 H 1 noname 0.0296 31 H9 0.8484 1.7749 -4.9776 H 1 noname 0.0296 32 H10 -0.2043 6.2330 -6.0780 H 1 noname 0.0411 33 H11 5.8543 3.3964 -2.5868 H 1 noname 0.0349 34 H12 5.0757 4.9773 -2.2652 H 1 noname 0.0349 35 H13 6.4772 5.6478 -4.3587 H 1 noname 0.0233 36 H14 4.8821 6.4063 -4.2601 H 1 noname 0.0233 37 H15 5.4685 5.7299 -5.8043 H 1 noname 0.0233 38 H16 -0.1060 3.9112 -1.9343 H 1 noname 0.0233 39 H17 1.5232 4.1339 -1.2192 H 1 noname 0.0233 40 H18 1.1558 4.9941 -2.6354 H 1 noname 0.0233 41 H19 -0.2109 6.1999 -8.5795 H 1 noname 0.0239 42 H20 -0.6491 4.5831 -7.9777 H 1 noname 0.0239 43 H21 0.9917 4.8831 -8.5777 H 1 noname 0.0239 44 H22 -1.7005 5.5077 -3.4848 H 1 noname 0.0336 45 H23 -3.0133 6.2160 -4.4650 H 1 noname 0.0336 46 H24 -3.3946 4.9081 -3.4213 H 1 noname 0.0336 @BOND 1 1 8 1 2 1 18 1 3 12 2 1 4 2 21 1 5 3 16 2 6 4 18 2 7 5 21 2 8 6 7 1 9 6 8 1 10 6 10 1 11 6 23 1 12 7 11 1 13 7 16 1 14 7 24 1 15 8 9 1 16 8 25 1 17 9 12 1 18 9 14 1 19 9 26 1 20 10 15 1 21 10 17 1 22 10 27 1 23 11 13 1 24 11 19 1 25 11 28 1 26 12 13 1 27 12 29 1 28 13 30 1 29 13 31 1 30 14 18 1 31 14 20 1 32 14 32 1 33 15 16 1 34 15 33 1 35 15 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 22 1 46 22 44 1 47 22 45 1 48 22 46 1 @SUBSTRUCTURE 1 noname 1