@MOLECULE 73456809 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3134 0.6541 -1.4243 S.3 1 noname -0.1253 2 N1 0.5417 0.2056 0.9470 N.2 1 noname -0.2651 3 C1 2.6817 0.1690 -0.1214 C.3 1 noname -0.0125 4 C2 1.2261 -0.3006 -0.1623 C.3 1 noname 0.0983 5 C3 -0.8612 1.5895 -0.3736 C.3 1 noname 0.0443 6 C4 3.4461 -0.6306 0.9355 C.3 1 noname -0.0507 7 C5 -0.4189 1.0700 0.8985 C.2 1 noname 0.0103 8 C6 -0.5396 3.0831 -0.4542 C.3 1 noname -0.0388 9 C7 3.3267 -0.0495 -1.4915 C.3 1 noname -0.0596 10 C8 4.9017 -0.1610 0.9764 C.3 1 noname -0.0650 11 C9 -1.0438 1.5117 2.1065 C.3 1 noname -0.0255 12 C10 -0.6657 3.5545 -1.9043 C.3 1 noname -0.0640 13 H1 2.7145 1.2289 0.1307 H 1 noname 0.0330 14 H2 1.1149 -1.3832 -0.2234 H 1 noname 0.0671 15 H3 -1.9144 1.3608 -0.5366 H 1 noname 0.0480 16 H4 2.9866 -0.4749 1.9116 H 1 noname 0.0267 17 H5 3.4132 -1.6905 0.6834 H 1 noname 0.0267 18 H6 -1.2382 3.6395 0.1707 H 1 noname 0.0279 19 H7 0.4780 3.2551 -0.1034 H 1 noname 0.0279 20 H8 4.3637 0.2851 -1.4624 H 1 noname 0.0234 21 H9 2.7821 0.5202 -2.2445 H 1 noname 0.0234 22 H10 3.2939 -1.1094 -1.7436 H 1 noname 0.0234 23 H11 5.4462 -0.7307 1.7294 H 1 noname 0.0230 24 H12 4.9345 0.8989 1.2286 H 1 noname 0.0230 25 H13 5.3612 -0.3167 0.0003 H 1 noname 0.0230 26 H14 -2.1057 1.2674 2.0767 H 1 noname 0.0292 27 H15 -0.9218 2.5903 2.2053 H 1 noname 0.0292 28 H16 -0.5803 1.0141 2.9583 H 1 noname 0.0292 29 H17 -0.4365 4.6186 -1.9617 H 1 noname 0.0231 30 H18 -1.6832 3.3825 -2.2551 H 1 noname 0.0231 31 H19 0.0330 2.9981 -2.5292 H 1 noname 0.0231 @BOND 1 1 4 1 2 1 5 1 3 2 4 1 4 2 7 2 5 3 4 1 6 3 6 1 7 3 9 1 8 3 13 1 9 4 14 1 10 5 7 1 11 5 8 1 12 5 15 1 13 6 10 1 14 6 16 1 15 6 17 1 16 7 11 1 17 8 12 1 18 8 18 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