@MOLECULE 57508485 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.1441 -1.0557 -0.5437 O.3 1 noname -0.2032 2 O2 3.8064 -1.9207 -0.8440 O.3 1 noname -0.3759 3 O3 0.2686 0.9220 0.0844 O.2 1 noname -0.2538 4 O4 6.5445 -3.6024 -2.5697 O.3 1 noname -0.3909 5 C1 -3.0316 -1.9907 -1.4824 C.3 1 noname -0.0528 6 C2 -3.6781 -3.2614 -0.9274 C.3 1 noname -0.0533 7 C3 -1.7389 -1.7001 -0.7173 C.3 1 noname -0.0439 8 C4 -4.9708 -3.5520 -1.6926 C.3 1 noname -0.0535 9 C5 -1.0924 -0.4293 -1.2723 C.3 1 noname 0.0337 10 C6 -5.6174 -4.8227 -1.1375 C.3 1 noname -0.0561 11 C7 2.0162 -1.1503 0.5729 C.3 1 noname 0.0878 12 C8 0.1411 -0.1521 -0.5422 C.2 1 noname 0.1414 13 C9 3.0554 -2.2437 0.3172 C.3 1 noname 0.0734 14 C10 -6.9100 -5.1133 -1.9027 C.3 1 noname -0.0654 15 C11 1.2071 -1.4983 1.8240 C.3 1 noname -0.0358 16 C12 4.7709 -2.9356 -1.0813 C.3 1 noname 0.0725 17 C13 5.5800 -2.5876 -2.3324 C.3 1 noname 0.0746 18 C14 6.2896 -1.2481 -2.1246 C.3 1 noname -0.0367 19 H1 -3.7189 -1.1527 -1.3661 H 1 noname 0.0267 20 H2 -2.8046 -2.1303 -2.5394 H 1 noname 0.0267 21 H3 -3.9051 -3.1217 0.1295 H 1 noname 0.0266 22 H4 -2.9909 -4.0994 -1.0438 H 1 noname 0.0266 23 H5 -1.9659 -1.5604 0.3396 H 1 noname 0.0272 24 H6 -1.0517 -2.5381 -0.8336 H 1 noname 0.0272 25 H7 -5.6581 -2.7140 -1.5762 H 1 noname 0.0266 26 H8 -4.7438 -3.6917 -2.7495 H 1 noname 0.0266 27 H9 -1.7797 0.4086 -1.1560 H 1 noname 0.0372 28 H10 -0.8654 -0.5690 -2.3293 H 1 noname 0.0372 29 H11 -5.8443 -4.6831 -0.0806 H 1 noname 0.0264 30 H12 -4.9301 -5.6607 -1.2539 H 1 noname 0.0264 31 H13 2.5218 -0.1960 0.7209 H 1 noname 0.0631 32 H14 2.5499 -3.1980 0.1691 H 1 noname 0.0593 33 H15 3.7249 -2.3163 1.1743 H 1 noname 0.0593 34 H16 -7.3706 -6.0186 -1.5072 H 1 noname 0.0230 35 H17 -7.5973 -4.2753 -1.7863 H 1 noname 0.0230 36 H18 -6.6830 -5.2530 -2.9596 H 1 noname 0.0230 37 H19 1.8766 -1.5709 2.6811 H 1 noname 0.0258 38 H20 0.4668 -0.7193 2.0062 H 1 noname 0.0258 39 H21 0.7016 -2.4525 1.6759 H 1 noname 0.0258 40 H22 4.2653 -3.8898 -1.2294 H 1 noname 0.0593 41 H23 5.4403 -3.0082 -0.2242 H 1 noname 0.0593 42 H24 4.9105 -2.5150 -3.1895 H 1 noname 0.0621 43 H25 5.5492 -0.4691 -1.9424 H 1 noname 0.0257 44 H26 6.8660 -1.0002 -3.0159 H 1 noname 0.0257 45 H27 6.9591 -1.3207 -1.2675 H 1 noname 0.0257 46 H28 6.0899 -4.4603 -2.7028 H 1 noname 0.2105 @BOND 1 1 11 1 2 1 12 1 3 2 13 1 4 2 16 1 5 3 12 2 6 4 17 1 7 4 46 1 8 5 6 1 9 5 7 1 10 5 19 1 11 5 20 1 12 6 8 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 10 1 19 8 25 1 20 8 26 1 21 9 12 1 22 9 27 1 23 9 28 1 24 10 14 1 25 10 29 1 26 10 30 1 27 11 13 1 28 11 15 1 29 11 31 1 30 13 32 1 31 13 33 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 37 1 36 15 38 1 37 15 39 1 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 @SUBSTRUCTURE 1 noname 1