@MOLECULE 86280476 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2837 3.8329 -0.2943 O.3 1 noname -0.2648 2 O2 3.4870 0.9805 0.1157 O.3 1 noname -0.2648 3 O3 2.4183 3.5015 0.0171 O.3 1 noname -0.2032 4 N1 -2.2562 -2.5565 0.8624 N.3 1 noname -0.3301 5 C1 -0.0435 0.2010 -0.3037 C.2 1 noname -0.0463 6 C2 -0.9138 -0.9658 -0.4171 C.3 1 noname 0.0149 7 C3 1.3272 0.0329 -0.1457 C.2 1 noname -0.0353 8 C4 -0.5857 1.4799 -0.3537 C.2 1 noname -0.0353 9 C5 -1.3847 -1.3881 0.9760 C.3 1 noname -0.0036 10 C6 0.2428 2.5907 -0.2457 C.2 1 noname 0.0375 11 C7 2.1557 1.1437 -0.0378 C.2 1 noname 0.0375 12 C8 1.6136 2.4226 -0.0877 C.2 1 noname 0.0440 13 C9 -0.6233 4.2547 1.0184 C.3 1 noname 0.0424 14 C10 3.7989 0.9095 1.4992 C.3 1 noname 0.0424 15 C11 2.8246 3.8659 -1.1848 C.2 1 noname -0.0338 16 C12 3.6321 4.9133 -1.3246 C.2 1 noname -0.0423 17 H1 -1.7781 -0.7160 -1.0326 H 1 noname 0.0329 18 H2 -0.3638 -1.7858 -0.8788 H 1 noname 0.0329 19 H3 1.7250 -0.9056 -0.1090 H 1 noname 0.0654 20 H4 -1.5916 1.6033 -0.4696 H 1 noname 0.0654 21 H5 -1.9348 -0.5681 1.4377 H 1 noname 0.0429 22 H6 -0.5205 -1.6379 1.5915 H 1 noname 0.0429 23 H7 -2.5708 -2.8386 1.7930 H 1 noname 0.1184 24 H8 -3.0665 -2.3223 0.2854 H 1 noname 0.1184 25 H9 -1.0484 5.2576 0.9792 H 1 noname 0.0535 26 H10 -1.3540 3.5666 1.4435 H 1 noname 0.0535 27 H11 0.2720 4.2636 1.6402 H 1 noname 0.0535 28 H12 4.8738 0.7777 1.6231 H 1 noname 0.0535 29 H13 3.2752 0.0648 1.9468 H 1 noname 0.0535 30 H14 3.4870 1.8316 1.9897 H 1 noname 0.0535 31 H15 2.5282 3.3594 -1.9821 H 1 noname 0.0894 32 H16 3.9368 5.1866 -2.2260 H 1 noname 0.0558 33 H17 3.9285 5.4198 -0.5272 H 1 noname 0.0558 @BOND 1 1 10 1 2 1 13 1 3 2 11 1 4 2 14 1 5 3 12 1 6 3 15 1 7 4 9 1 8 4 23 1 9 4 24 1 10 5 6 1 11 5 7 2 12 5 8 1 13 6 9 1 14 6 17 1 15 6 18 1 16 7 11 1 17 7 19 1 18 8 10 2 19 8 20 1 20 9 21 1 21 9 22 1 22 10 12 1 23 11 12 2 24 13 25 1 25 13 26 1 26 13 27 1 27 14 28 1 28 14 29 1 29 14 30 1 30 15 16 2 31 15 31 1 32 16 32 1 33 16 33 1 @SUBSTRUCTURE 1 noname 1