@MOLECULE 71587713 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.2475 2.1878 -0.3132 S 1 noname 0.0082 2 O1 3.9894 1.7583 1.0498 O.2 1 noname -0.1793 3 O2 4.2712 2.0333 -1.5459 O.2 1 noname -0.1793 4 O3 6.8757 5.3351 1.9295 O.3 1 noname -0.2757 5 O4 -2.0884 -3.0586 -0.4394 O.3 1 noname -0.2843 6 N1 1.4685 0.2016 0.2825 N.3 1 noname 0.0271 7 N2 1.0343 1.2770 -1.6335 N.2 1 noname -0.1715 8 N3 4.0717 5.7265 -1.1095 N.2 1 noname -0.2634 9 C1 2.7011 3.9479 -0.1878 C.3 1 noname 0.1072 10 C2 3.8888 4.7716 -0.1257 C.2 1 noname -0.0011 11 C3 1.8435 1.1705 -0.5672 C.2 1 noname 0.0319 12 C4 4.8143 4.6074 0.9400 C.2 1 noname 0.0107 13 C5 0.3951 -0.3650 -0.2746 C.2 1 noname -0.0161 14 C6 0.1199 0.3143 -1.4848 C.2 1 noname 0.0162 15 C7 5.9547 5.4591 0.9504 C.2 1 noname 0.0032 16 C8 6.1307 6.4456 -0.0706 C.2 1 noname 0.0019 17 C9 4.6042 3.6061 1.9816 C.3 1 noname 0.0208 18 C10 -0.3463 -1.5106 0.1315 C.2 1 noname 0.0016 19 C11 5.1627 6.5746 -1.1182 C.2 1 noname -0.0123 20 C12 -0.9156 -0.1072 -2.3663 C.2 1 noname 0.0010 21 C13 -1.3701 -1.9611 -0.7593 C.2 1 noname 0.0136 22 C14 7.2983 7.3218 -0.0445 C.3 1 noname 0.0183 23 C15 -1.6495 -1.2731 -1.9830 C.2 1 noname -0.0113 24 C16 7.8693 4.4028 1.5295 C.3 1 noname 0.0423 25 H1 2.1171 4.0831 0.7226 H 1 noname 0.0535 26 H2 2.1042 4.2172 -1.0592 H 1 noname 0.0535 27 H3 1.8885 -0.0369 1.1237 H 1 noname 0.1553 28 H4 4.5388 4.0991 2.9516 H 1 noname 0.0281 29 H5 3.6778 3.0664 1.7852 H 1 noname 0.0281 30 H6 5.4390 2.9054 1.9858 H 1 noname 0.0281 31 H7 -0.1566 -1.9861 1.0137 H 1 noname 0.0670 32 H8 5.2756 7.2744 -1.8517 H 1 noname 0.0843 33 H9 -1.1235 0.3972 -3.2281 H 1 noname 0.0646 34 H10 6.9723 8.3596 0.0241 H 1 noname 0.0281 35 H11 7.8775 7.1825 -0.9573 H 1 noname 0.0281 36 H12 7.9168 7.0774 0.8191 H 1 noname 0.0281 37 H13 -2.3877 -1.6218 -2.5945 H 1 noname 0.0650 38 H14 8.6130 4.3027 2.3201 H 1 noname 0.0535 39 H15 7.4048 3.4345 1.3429 H 1 noname 0.0535 40 H16 8.3527 4.7555 0.6185 H 1 noname 0.0535 41 H17 -1.7794 -3.4118 0.4209 H 1 noname 0.2181 @BOND 1 1 2 2 2 1 3 2 3 1 9 1 4 1 11 1 5 4 15 1 6 4 24 1 7 5 21 1 8 5 41 1 9 6 11 1 10 6 13 1 11 6 27 1 12 7 11 2 13 7 14 1 14 8 10 2 15 8 19 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 12 1 20 12 15 2 21 12 17 1 22 13 14 2 23 13 18 1 24 14 20 1 25 15 16 1 26 16 19 2 27 16 22 1 28 17 28 1 29 17 29 1 30 17 30 1 31 18 21 2 32 18 31 1 33 19 32 1 34 20 23 2 35 20 33 1 36 21 23 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 24 38 1 42 24 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1