@MOLECULE 71314018 34 35 1 SMALL USER_CHARGES @ATOM 1 S1 3.6993 3.3499 5.6077 S 1 noname -0.0020 2 S2 5.3074 1.1173 4.7810 S 1 noname -0.0020 3 S3 0.7975 2.0280 5.5027 S.3 1 noname -0.0428 4 S4 4.2957 -1.7339 5.2712 S.3 1 noname -0.0428 5 O1 4.6586 4.1298 4.5776 O.2 1 noname -0.1709 6 O2 3.4189 4.2937 6.8775 O.2 1 noname -0.1709 7 O3 6.6657 1.8826 4.4368 O.2 1 noname -0.1709 8 O4 4.2938 1.1290 3.5427 O.2 1 noname -0.1709 9 O5 -3.1793 1.1823 2.4971 O.2 1 noname -0.2751 10 O6 4.3127 -5.2552 8.9167 O.2 1 noname -0.2751 11 N1 4.5354 1.9082 6.1677 N.3 1 noname 0.2015 12 N2 6.4020 -0.9663 6.2916 N.2 1 noname -0.0776 13 N3 1.7911 3.1279 3.5492 N.2 1 noname -0.0776 14 N4 0.5998 2.6987 3.1763 N.2 1 noname -0.1067 15 N5 6.0143 -2.0411 6.9509 N.2 1 noname -0.1067 16 N6 4.2606 -3.7147 7.2865 N.3 1 noname -0.0820 17 N7 -1.4375 1.5355 3.8662 N.3 1 noname -0.0820 18 C1 2.1758 2.8935 4.8293 C.2 1 noname 0.1793 19 C2 5.5431 -0.5117 5.3467 C.2 1 noname 0.1793 20 C3 -0.2099 2.0389 4.0537 C.2 1 noname 0.1790 21 C4 4.8406 -2.6741 6.6731 C.2 1 noname 0.1790 22 C5 -2.0342 1.6519 2.6720 C.2 1 noname 0.1386 23 C6 4.8537 -4.2844 8.3445 C.2 1 noname 0.1386 24 C7 -1.3468 2.3272 1.5752 C.3 1 noname 0.0099 25 C8 6.1319 -3.7713 8.8288 C.3 1 noname 0.0099 26 H1 5.2490 2.1717 6.8503 H 1 noname 0.1675 27 H2 3.4114 -4.0557 6.9647 H 1 noname 0.1395 28 H3 -1.8942 1.0868 4.5949 H 1 noname 0.1395 29 H4 6.8830 -4.5595 8.7770 H 1 noname 0.0324 30 H5 6.0228 -3.4407 9.8617 H 1 noname 0.0324 31 H6 -1.2230 1.6347 0.7427 H 1 noname 0.0324 32 H7 -1.9361 3.1846 1.2501 H 1 noname 0.0324 33 H8 -0.3679 2.6667 1.9140 H 1 noname 0.0324 34 H9 6.4442 -2.9306 8.2093 H 1 noname 0.0324 @BOND 1 1 5 2 2 1 6 2 3 1 11 1 4 1 18 1 5 2 7 2 6 2 8 2 7 2 11 1 8 2 19 1 9 3 18 1 10 3 20 1 11 4 19 1 12 4 21 1 13 9 22 2 14 10 23 2 15 11 26 1 16 12 15 1 17 12 19 2 18 13 14 1 19 13 18 2 20 14 20 2 21 15 21 2 22 16 21 1 23 16 23 1 24 16 27 1 25 17 20 1 26 17 22 1 27 17 28 1 28 22 24 1 29 23 25 1 30 24 31 1 31 24 32 1 32 24 33 1 33 25 29 1 34 25 30 1 35 25 34 1 @SUBSTRUCTURE 1 noname 1