@MOLECULE 71587382 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 1.6203 0.0436 -2.0213 S.3 1 noname -0.1288 2 S2 1.3033 2.8625 -1.0920 S.3 1 noname -0.1291 3 N1 2.6686 0.8965 0.3693 N.3 1 noname -0.2937 4 C1 1.7420 -0.1292 -0.1794 C.3 1 noname 0.0555 5 C2 2.2627 -1.5252 0.1686 C.3 1 noname -0.0259 6 C3 2.3632 -1.6677 1.6886 C.3 1 noname -0.0448 7 C4 2.0929 2.2620 0.4586 C.3 1 noname 0.0524 8 C5 1.9026 1.8019 -2.4638 C.3 1 noname 0.0506 9 C6 2.8839 -3.0637 2.0366 C.3 1 noname -0.0627 10 C7 0.9802 -1.4693 2.3120 C.3 1 noname -0.0627 11 C8 3.1810 3.2468 0.8913 C.3 1 noname -0.0402 12 C9 1.1308 2.1365 -3.7417 C.3 1 noname -0.0439 13 H1 0.7530 0.0658 0.2351 H 1 noname 0.0583 14 H2 1.5768 -2.2767 -0.2223 H 1 noname 0.0294 15 H3 3.2481 -1.6666 -0.2756 H 1 noname 0.0294 16 H4 3.0492 -0.9162 2.0794 H 1 noname 0.0298 17 H5 1.3118 2.2734 1.2187 H 1 noname 0.0580 18 H6 3.5207 0.9222 -0.1943 H 1 noname 0.1244 19 H7 2.9773 1.9552 -2.5619 H 1 noname 0.0530 20 H8 2.9555 -3.1653 3.1195 H 1 noname 0.0233 21 H9 2.1980 -3.8152 1.6457 H 1 noname 0.0233 22 H10 3.8692 -3.2051 1.5924 H 1 noname 0.0233 23 H11 1.0518 -1.5708 3.3949 H 1 noname 0.0233 24 H12 0.2942 -2.2208 1.9211 H 1 noname 0.0233 25 H13 0.6092 -0.4748 2.0641 H 1 noname 0.0233 26 H14 3.6486 2.8913 1.8095 H 1 noname 0.0255 27 H15 2.7359 4.2264 1.0659 H 1 noname 0.0255 28 H16 3.9336 3.3245 0.1067 H 1 noname 0.0255 29 H17 1.2985 3.1810 -4.0045 H 1 noname 0.0250 30 H18 0.0662 1.9696 -3.5775 H 1 noname 0.0250 31 H19 1.4777 1.4973 -4.5536 H 1 noname 0.0250 @BOND 1 1 4 1 2 1 8 1 3 2 7 1 4 2 8 1 5 3 4 1 6 3 7 1 7 3 18 1 8 4 5 1 9 4 13 1 10 5 6 1 11 5 14 1 12 5 15 1 13 6 9 1 14 6 10 1 15 6 16 1 16 7 11 1 17 7 17 1 18 8 12 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 @SUBSTRUCTURE 1 noname 1