@MOLECULE DB07522 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 3.9722 2.2135 -1.3386 S 1 noname -0.1174 2 O1 5.5098 2.3743 -0.9673 O.2 1 noname -0.1984 3 O2 3.7681 2.5030 -2.8887 O.2 1 noname -0.1984 4 N1 3.0341 3.3374 -0.4130 N.3 1 noname 0.0005 5 C1 3.4581 0.6009 -0.9806 C.2 1 noname 0.0246 6 C2 3.5590 4.6878 -0.6088 C.3 1 noname 0.0410 7 C3 3.5562 -0.3911 -1.9494 C.2 1 noname 0.0258 8 C4 2.9469 0.2971 0.2758 C.2 1 noname 0.0173 9 C5 2.7304 5.6806 0.2089 C.3 1 noname 0.0833 10 C6 3.1431 -1.6867 -1.6618 C.2 1 noname -0.0184 11 C7 2.5338 -0.9985 0.5634 C.2 1 noname -0.0224 12 O3 1.3770 5.6322 -0.2182 O.3 1 noname -0.3900 13 C8 3.2797 7.0938 0.0040 C.3 1 noname 0.0357 14 C9 2.6319 -1.9905 -0.4054 C.2 1 noname -0.0159 15 C10 3.2412 -2.6787 -2.6306 C.2 1 noname -0.0446 16 N2 4.6731 7.1435 0.4437 N.3 1 noname -0.3251 17 C11 2.4511 8.0866 0.8216 C.3 1 noname 0.0161 18 C12 2.2189 -3.2861 -0.1178 C.2 1 noname -0.0423 19 C13 2.8281 -3.9743 -2.3430 C.2 1 noname -0.0567 20 C14 2.9753 9.4351 0.6261 C.2 1 noname -0.0566 21 C15 2.3170 -4.2781 -1.0866 C.2 1 noname -0.0565 22 C16 2.3805 10.5125 1.2724 C.2 1 noname -0.0631 23 C17 4.0691 9.6417 -0.2064 C.2 1 noname -0.0631 24 C18 2.8796 11.7964 1.0862 C.2 1 noname -0.0628 25 C19 4.5682 10.9256 -0.3926 C.2 1 noname -0.0628 26 C20 3.9734 12.0029 0.2537 C.2 1 noname -0.0679 27 H1 2.2386 3.2142 0.1969 H 1 noname 0.1443 28 H2 4.5671 4.6810 -0.1943 H 1 noname 0.0470 29 H3 3.4046 4.9200 -1.6625 H 1 noname 0.0470 30 H4 3.9570 -0.1529 -2.9347 H 1 noname 0.0645 31 H5 2.8700 1.0750 1.0355 H 1 noname 0.0639 32 H6 2.7125 5.4096 1.2645 H 1 noname 0.0630 33 H7 2.1330 -1.2367 1.5486 H 1 noname 0.0629 34 H8 0.8000 5.6116 0.5487 H 1 noname 0.2105 35 H9 3.2686 7.3615 -1.0526 H 1 noname 0.0493 36 H10 3.6420 -2.4405 -3.6158 H 1 noname 0.0629 37 H11 5.1857 6.2866 0.5956 H 1 noname 0.1187 38 H12 5.1232 8.0348 0.5956 H 1 noname 0.1187 39 H13 1.4430 8.0938 0.4072 H 1 noname 0.0333 40 H14 2.6055 7.8549 1.8755 H 1 noname 0.0333 41 H15 1.8180 -3.5243 0.8675 H 1 noname 0.0629 42 H16 2.9050 -4.7522 -3.1027 H 1 noname 0.0622 43 H17 1.9931 -5.2941 -0.8610 H 1 noname 0.0622 44 H18 1.5228 10.3505 1.9252 H 1 noname 0.0625 45 H19 4.5355 8.7969 -0.7132 H 1 noname 0.0625 46 H20 2.4132 12.6412 1.5930 H 1 noname 0.0622 47 H21 5.4259 11.0875 -1.0454 H 1 noname 0.0622 48 H22 4.3648 13.0097 0.1077 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 14 1 16 13 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 17 20 1 21 18 21 1 22 19 21 2 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 4 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1