@MOLECULE 66906050 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 2.7841 -7.5959 -1.6827 S.3 1 noname -0.2266 2 O1 -1.6625 -6.7673 -1.9440 O.2 1 noname -0.2681 3 O2 -6.9279 -8.6386 -5.2673 O.2 1 noname -0.2925 4 N1 -0.9576 -5.6072 0.8805 N.3 1 noname -0.2948 5 N2 -3.1069 -7.5377 -0.3541 N.3 1 noname -0.1318 6 N3 -7.9692 -9.7802 -3.5750 N.3 1 noname 0.0054 7 C1 -0.6459 -6.8831 0.2061 C.3 1 noname 0.1101 8 C2 0.7134 -6.9587 -0.4805 C.2 1 noname -0.0108 9 C3 -1.8314 -7.0621 -0.7410 C.2 1 noname 0.1404 10 C4 -4.0828 -7.7770 -1.2747 C.2 1 noname -0.0030 11 C5 -0.9345 -4.5207 -0.0975 C.3 1 noname -0.0126 12 C6 -2.2852 -5.6884 1.4874 C.3 1 noname -0.0126 13 C7 -6.1144 -9.0143 -1.7526 C.2 1 noname 0.0063 14 C8 1.8516 -6.4585 0.2249 C.2 1 noname -0.0169 15 C9 -6.0038 -8.5678 -3.1322 C.2 1 noname -0.0048 16 C10 -5.1398 -8.6028 -0.8172 C.2 1 noname -0.0136 17 C11 1.0173 -7.6247 -1.6934 C.2 1 noname 0.0200 18 C12 -4.0398 -7.3138 -2.6401 C.2 1 noname -0.0245 19 C13 -4.9865 -7.7077 -3.6048 C.2 1 noname -0.0071 20 C14 3.1594 -6.6241 -0.2638 C.2 1 noname 0.0119 21 C15 -7.1630 -9.8478 -1.2907 C.2 1 noname -0.0325 22 C16 -6.9738 -8.9808 -4.0659 C.2 1 noname 0.0315 23 C17 -8.1112 -10.2158 -2.2765 C.2 1 noname -0.0877 24 H1 -0.6541 -7.6625 0.9647 H 1 noname 0.0616 25 H2 -3.2902 -7.6966 0.5850 H 1 noname 0.1371 26 H3 -1.1647 -3.5787 0.4004 H 1 noname 0.0394 27 H4 -2.5154 -4.7464 1.9853 H 1 noname 0.0394 28 H5 -3.0276 -5.8809 0.7129 H 1 noname 0.0394 29 H6 -2.3024 -6.4984 2.2166 H 1 noname 0.0394 30 H7 -1.6770 -4.7132 -0.8720 H 1 noname 0.0394 31 H8 0.0552 -4.4601 -0.5500 H 1 noname 0.0394 32 H9 1.7110 -5.9675 1.1079 H 1 noname 0.0634 33 H10 -5.1949 -8.8916 0.1595 H 1 noname 0.0645 34 H11 0.3834 -8.0174 -2.3894 H 1 noname 0.0742 35 H12 -3.2941 -6.6757 -2.9176 H 1 noname 0.0639 36 H13 -4.9415 -7.3950 -4.5746 H 1 noname 0.0631 37 H14 -7.2300 -10.1592 -0.3217 H 1 noname 0.0639 38 H15 4.0523 -6.2850 0.0942 H 1 noname 0.0739 39 H16 -8.9032 -10.8064 -2.0232 H 1 noname 0.0754 40 H17 -8.6452 -10.0704 -4.2072 H 1 noname 0.1368 @BOND 1 1 17 1 2 1 20 1 3 2 9 2 4 3 22 2 5 4 7 1 6 4 11 1 7 4 12 1 8 5 9 1 9 5 10 1 10 5 25 1 11 6 22 1 12 6 23 1 13 6 40 1 14 7 8 1 15 7 9 1 16 7 24 1 17 8 14 1 18 8 17 2 19 10 16 2 20 10 18 1 21 11 26 1 22 11 30 1 23 11 31 1 24 12 27 1 25 12 28 1 26 12 29 1 27 13 15 2 28 13 16 1 29 13 21 1 30 14 20 2 31 14 32 1 32 15 19 1 33 15 22 1 34 16 33 1 35 17 34 1 36 18 19 2 37 18 35 1 38 19 36 1 39 20 38 1 40 21 23 2 41 21 37 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1