@MOLECULE 71587616 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3257 0.9516 -1.3644 S.3 1 noname -0.1255 2 N1 0.6389 0.4206 0.9799 N.2 1 noname -0.2653 3 C1 1.5564 0.6135 -0.0574 C.3 1 noname 0.0961 4 C2 2.2707 -0.7056 -0.3584 C.3 1 noname -0.0189 5 C3 -1.2382 0.7899 -0.4227 C.3 1 noname 0.0443 6 C4 3.3014 -0.9888 0.7362 C.3 1 noname -0.0442 7 C5 -0.6468 0.4908 0.8596 C.2 1 noname 0.0102 8 C6 -1.9370 2.1495 -0.3574 C.3 1 noname -0.0388 9 C7 4.0157 -2.3079 0.4353 C.3 1 noname -0.0627 10 C8 4.3252 0.1474 0.7789 C.3 1 noname -0.0627 11 C9 -1.4836 0.2717 1.9984 C.3 1 noname -0.0255 12 C10 -2.2436 2.6340 -1.7758 C.3 1 noname -0.0640 13 H1 2.2323 1.4369 0.1732 H 1 noname 0.0669 14 H2 1.5413 -1.5151 -0.3888 H 1 noname 0.0300 15 H3 2.7746 -0.6342 -1.3223 H 1 noname 0.0300 16 H4 -1.8918 -0.0214 -0.7429 H 1 noname 0.0480 17 H5 2.7975 -1.0602 1.7001 H 1 noname 0.0298 18 H6 -2.8671 2.0534 0.2028 H 1 noname 0.0279 19 H7 -1.2862 2.8689 0.1397 H 1 noname 0.0279 20 H8 4.7501 -2.5096 1.2151 H 1 noname 0.0233 21 H9 3.2864 -3.1173 0.4048 H 1 noname 0.0233 22 H10 4.5197 -2.2365 -0.5286 H 1 noname 0.0233 23 H11 5.0596 -0.0543 1.5588 H 1 noname 0.0233 24 H12 3.8164 1.0872 0.9934 H 1 noname 0.0233 25 H13 4.8292 0.2188 -0.1849 H 1 noname 0.0233 26 H14 -2.1423 -0.5755 1.8076 H 1 noname 0.0292 27 H15 -2.0828 1.1628 2.1857 H 1 noname 0.0292 28 H16 -0.8636 0.0609 2.8697 H 1 noname 0.0292 29 H17 -2.7414 3.6026 -1.7293 H 1 noname 0.0231 30 H18 -2.8943 1.9146 -2.2729 H 1 noname 0.0231 31 H19 -1.3134 2.7302 -2.3359 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 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