@MOLECULE 50305653 33 36 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2391 -5.0882 -0.6356 S.3 1 noname -0.2001 2 C1 -1.8458 -3.6517 0.3127 C.2 1 noname 0.0535 3 C2 -0.7183 -5.4911 -1.4433 C.2 1 noname 0.0196 4 C3 -0.5346 -3.4203 -0.1420 C.2 1 noname 0.0125 5 C4 0.0479 -4.4054 -0.9914 C.2 1 noname -0.0033 6 C5 0.0835 -2.1661 0.0642 C.2 1 noname 0.0479 7 N1 1.4071 -2.0052 -0.1415 N.2 1 noname -0.2343 8 N2 -0.6660 -1.0450 0.2794 N.2 1 noname -0.2157 9 C6 2.0055 -0.7877 -0.1690 C.2 1 noname 0.0461 10 C7 -0.1163 0.1900 0.2199 C.2 1 noname 0.0919 11 N3 3.3176 -0.8202 -0.3039 N.3 1 noname -0.0866 12 C8 1.2325 0.3708 -0.0125 C.2 1 noname 0.0280 13 N4 -0.6933 1.3889 0.3068 N.2 1 noname -0.1918 14 C9 3.8973 -0.7915 -1.6370 C.3 1 noname 0.0282 15 C10 3.9622 -1.2012 0.9301 C.3 1 noname 0.0282 16 N5 1.4930 1.6865 -0.0433 N.3 1 noname -0.0196 17 C11 0.2973 2.2901 0.1429 C.2 1 noname -0.0288 18 C12 5.2258 -1.6003 -1.6164 C.3 1 noname 0.0599 19 C13 4.5488 -2.6055 0.5744 C.3 1 noname 0.0599 20 O1 5.3089 -2.6909 -0.6680 O.3 1 noname -0.3786 21 H1 -2.3305 -3.0155 1.0534 H 1 noname 0.0747 22 H2 -0.3250 -6.2671 -2.1000 H 1 noname 0.0739 23 H3 1.0908 -4.3277 -1.2988 H 1 noname 0.0638 24 H4 3.1909 -1.3170 -2.2796 H 1 noname 0.0459 25 H5 4.1397 0.2529 -1.8332 H 1 noname 0.0459 26 H6 4.7786 -0.4983 1.0964 H 1 noname 0.0459 27 H7 3.1793 -1.3142 1.6800 H 1 noname 0.0459 28 H8 2.3923 2.1263 -0.1773 H 1 noname 0.1539 29 H9 0.1500 3.3700 0.1589 H 1 noname 0.1014 30 H10 5.3064 -2.0934 -2.5851 H 1 noname 0.0580 31 H11 6.0052 -0.9125 -1.2884 H 1 noname 0.0580 32 H12 5.2808 -2.8435 1.3461 H 1 noname 0.0580 33 H13 3.6985 -3.2666 0.4073 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 4 5 1 7 6 7 2 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 1 17 12 16 1 18 13 17 2 19 14 18 1 20 15 19 1 21 16 17 1 22 18 20 1 23 19 20 1 24 2 21 1 25 3 22 1 26 5 23 1 27 14 24 1 28 14 25 1 29 15 26 1 30 15 27 1 31 16 28 1 32 17 29 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 @SUBSTRUCTURE 1 noname 1