@MOLECULE 56843050 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3203 0.7111 -1.4174 S.3 1 noname -0.1255 2 N1 0.5246 0.2116 0.9458 N.2 1 noname -0.2653 3 C1 1.2349 -0.2542 -0.1648 C.3 1 noname 0.0961 4 C2 2.6796 0.2440 -0.0920 C.3 1 noname -0.0189 5 C3 -0.8882 1.5972 -0.3624 C.3 1 noname 0.0443 6 C4 3.4456 -0.5645 0.9571 C.3 1 noname -0.0442 7 C5 -0.4531 1.0570 0.9036 C.2 1 noname 0.0102 8 C6 -0.5967 3.0986 -0.4034 C.3 1 noname -0.0388 9 C7 4.8904 -0.0662 1.0300 C.3 1 noname -0.0627 10 C8 3.4355 -2.0441 0.5679 C.3 1 noname -0.0627 11 C9 -1.1039 1.4571 2.1124 C.3 1 noname -0.0255 12 C10 -0.7122 3.6013 -1.8439 C.3 1 noname -0.0640 13 H1 1.1471 -1.3371 -0.2528 H 1 noname 0.0669 14 H2 2.6869 1.2982 0.1853 H 1 noname 0.0300 15 H3 3.1559 0.1209 -1.0646 H 1 noname 0.0300 16 H4 -1.9340 1.3508 -0.5459 H 1 noname 0.0480 17 H5 2.9693 -0.4413 1.9297 H 1 noname 0.0298 18 H6 -1.3154 3.6256 0.2241 H 1 noname 0.0279 19 H7 0.4121 3.2830 -0.0340 H 1 noname 0.0279 20 H8 3.9812 -2.6201 1.3153 H 1 noname 0.0233 21 H9 2.4062 -2.3991 0.5160 H 1 noname 0.0233 22 H10 3.9118 -2.1673 -0.4047 H 1 noname 0.0233 23 H11 5.4361 -0.6422 1.7773 H 1 noname 0.0233 24 H12 4.8976 0.9879 1.3072 H 1 noname 0.0233 25 H13 5.3667 -0.1893 0.0573 H 1 noname 0.0233 26 H14 -2.1599 1.1919 2.0614 H 1 noname 0.0292 27 H15 -1.0058 2.5354 2.2380 H 1 noname 0.0292 28 H16 -0.6421 0.9492 2.9590 H 1 noname 0.0292 29 H17 -0.5045 4.6709 -1.8731 H 1 noname 0.0231 30 H18 -1.7210 3.4168 -2.2133 H 1 noname 0.0231 31 H19 0.0066 3.0743 -2.4714 H 1 noname 0.0231 @BOND 1 1 3 1 2 1 5 1 3 2 3 1 4 2 7 2 5 3 4 1 6 3 13 1 7 4 6 1 8 4 14 1 9 4 15 1 10 5 7 1 11 5 8 1 12 5 16 1 13 6 9 1 14 6 10 1 15 6 17 1 16 7 11 1 17 8 12 1 18 8 18 1 19 8 19 1 20 9 23 1 21 9 24 1 22 9 25 1 23 10 20 1 24 10 21 1 25 10 22 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