@MOLECULE 101324908 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.2079 -3.1680 -1.0643 O.3 1 noname -0.1930 2 O2 4.1579 -3.2495 -3.1511 O.2 1 noname -0.2491 3 O3 0.9886 2.2620 -0.5071 O.3 1 noname -0.2220 4 O4 2.0945 -3.4108 1.6536 O.2 1 noname -0.2892 5 O5 3.9265 0.5600 -3.7308 O.2 1 noname -0.2936 6 C1 2.8405 -0.9505 -0.7976 C.3 1 noname 0.0426 7 C2 2.1999 -2.3394 -0.4892 C.3 1 noname 0.1452 8 C3 3.2391 -1.1632 -2.2830 C.3 1 noname 0.1140 9 C4 1.9601 0.1191 -0.3084 C.2 1 noname -0.0004 10 C5 3.6217 -2.5966 -2.2298 C.2 1 noname 0.1500 11 C6 1.9242 -2.3874 0.9736 C.2 1 noname 0.1131 12 C7 0.8498 -2.7051 -1.2153 C.3 1 noname -0.0269 13 C8 4.2659 -0.2463 -2.8288 C.2 1 noname 0.1444 14 C9 1.3280 -0.0506 0.9298 C.2 1 noname 0.0028 15 C10 5.6649 -0.3286 -2.3536 C.3 1 noname 0.0154 16 C11 1.3352 -1.2574 1.5505 C.2 1 noname 0.0499 17 C12 1.7848 1.2789 -0.9766 C.2 1 noname -0.0130 18 C13 6.0444 1.0285 -1.7022 C.3 1 noname -0.0466 19 C14 0.6665 1.0204 1.4896 C.2 1 noname -0.0050 20 C15 6.5506 -0.8370 -3.5123 C.3 1 noname -0.0555 21 C16 0.5059 2.1546 0.7521 C.2 1 noname -0.0151 22 C17 7.3367 1.1386 -0.8666 C.3 1 noname -0.0647 23 C18 -0.1773 3.3230 1.2318 C.3 1 noname -0.0174 24 H1 3.7612 -0.8303 -0.2021 H 1 noname 0.0400 25 H2 2.3622 -1.0548 -2.9128 H 1 noname 0.0498 26 H3 0.0532 -2.0409 -0.9246 H 1 noname 0.0265 27 H4 0.5309 -3.7206 -0.9726 H 1 noname 0.0265 28 H5 0.9020 -2.6390 -2.3052 H 1 noname 0.0265 29 H6 5.7540 -1.0873 -1.5822 H 1 noname 0.0380 30 H7 0.8857 -1.3888 2.4271 H 1 noname 0.0667 31 H8 2.2492 1.4454 -1.8306 H 1 noname 0.0903 32 H9 5.2018 1.3997 -1.1189 H 1 noname 0.0271 33 H10 6.1322 1.7376 -2.5253 H 1 noname 0.0271 34 H11 0.3068 0.9638 2.4175 H 1 noname 0.0653 35 H12 7.5855 -0.9029 -3.1767 H 1 noname 0.0237 36 H13 6.2072 -1.8226 -3.8267 H 1 noname 0.0237 37 H14 6.4841 -0.1444 -4.3514 H 1 noname 0.0237 38 H15 7.4404 2.1563 -0.4903 H 1 noname 0.0231 39 H16 7.2872 0.4443 -0.0278 H 1 noname 0.0231 40 H17 8.1954 0.8929 -1.4914 H 1 noname 0.0231 41 H18 -1.0276 3.5381 0.5847 H 1 noname 0.0300 42 H19 -0.5296 3.1463 2.2481 H 1 noname 0.0300 43 H20 0.5068 4.1716 1.2269 H 1 noname 0.0300 @BOND 1 1 7 1 2 1 10 1 3 2 10 2 4 3 17 1 5 3 21 1 6 4 11 2 7 5 13 2 8 6 7 1 9 6 8 1 10 6 9 1 11 6 24 1 12 7 11 1 13 7 12 1 14 8 10 1 15 8 13 1 16 8 25 1 17 9 14 1 18 9 17 2 19 11 16 1 20 12 26 1 21 12 27 1 22 12 28 1 23 13 15 1 24 14 16 2 25 14 19 1 26 15 18 1 27 15 20 1 28 15 29 1 29 16 30 1 30 17 31 1 31 18 22 1 32 18 32 1 33 18 33 1 34 19 21 2 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 23 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1