@MOLECULE DB04250 32 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.1442 0.0991 0.2878 S.3 1 noname -0.0269 2 C1 1.7855 -0.1924 -0.1749 C.2 1 noname 0.1299 3 C2 -0.2348 1.8471 0.0857 C.3 1 noname 0.0492 4 O1 2.2571 -1.3482 -0.1108 O.2 1 noname -0.2828 5 C3 2.6198 0.9117 -0.6403 C.3 1 noname 0.0163 6 C4 -1.6864 2.1048 0.4950 C.3 1 noname -0.0008 7 C5 3.3375 1.5465 0.5525 C.3 1 noname -0.0484 8 N1 -1.9942 3.5246 0.3309 N.4 1 noname 0.0069 9 C6 4.2118 2.7035 0.0648 C.3 1 noname -0.0649 10 C7 -3.3813 3.7708 0.7219 C.3 1 noname -0.0215 11 C8 -1.1018 4.3175 1.1749 C.3 1 noname -0.0215 12 C9 -1.8075 3.9052 -1.0683 C.3 1 noname -0.0215 13 H1 0.3462 2.4298 0.8005 H 1 noname 0.0452 14 H2 -0.2118 2.1037 -0.9734 H 1 noname 0.0452 15 H3 3.3792 0.4640 -1.2813 H 1 noname 0.0355 16 H4 1.9339 1.6555 -1.0457 H 1 noname 0.0355 17 H5 -2.3260 1.5753 -0.2112 H 1 noname 0.0949 18 H6 -1.7680 1.9014 1.5627 H 1 noname 0.0949 19 H7 2.5666 1.9812 1.1887 H 1 noname 0.0268 20 H8 4.0119 0.7896 0.9531 H 1 noname 0.0268 21 H9 4.6169 3.2396 0.9230 H 1 noname 0.0230 22 H10 5.0308 2.3110 -0.5380 H 1 noname 0.0230 23 H11 3.6107 3.3841 -0.5380 H 1 noname 0.0230 24 H12 -3.4553 3.7840 1.8093 H 1 noname 0.0902 25 H13 -3.7057 4.7324 0.3240 H 1 noname 0.0902 26 H14 -4.0169 2.9798 0.3240 H 1 noname 0.0902 27 H15 -1.3235 4.1205 2.2237 H 1 noname 0.0902 28 H16 -0.0672 4.0462 0.9651 H 1 noname 0.0902 29 H17 -1.2494 5.3768 0.9651 H 1 noname 0.0902 30 H18 -1.7256 3.0075 -1.6812 H 1 noname 0.0902 31 H19 -2.6609 4.4959 -1.4012 H 1 noname 0.0902 32 H20 -0.8966 4.4959 -1.1657 H 1 noname 0.0902 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 8 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 @SUBSTRUCTURE 1 noname 1