@MOLECULE 90474726 30 29 1 SMALL USER_CHARGES @ATOM 1 S1 4.0465 -3.4364 -0.3395 S.3 1 noname -0.1730 2 C1 2.7569 -1.1437 0.3658 C.3 1 noname -0.0392 3 C2 1.7650 -0.0428 -0.0153 C.3 1 noname -0.0520 4 C3 2.8796 -2.1412 -0.7878 C.3 1 noname 0.0074 5 C4 1.6423 0.9547 1.1383 C.3 1 noname -0.0532 6 C5 0.6505 2.0556 0.7573 C.3 1 noname -0.0535 7 C6 0.5278 3.0531 1.9109 C.3 1 noname -0.0561 8 C7 3.3790 -1.4154 -2.0387 C.3 1 noname -0.0510 9 C8 1.5110 -2.7637 -1.0716 C.3 1 noname -0.0510 10 C9 -0.4641 4.1540 1.5298 C.3 1 noname -0.0654 11 H1 2.4011 -1.6608 1.2570 H 1 noname 0.0280 12 H2 3.7319 -0.7003 0.5680 H 1 noname 0.0280 13 H3 0.7900 -0.4863 -0.2174 H 1 noname 0.0267 14 H4 2.1208 0.4742 -0.9064 H 1 noname 0.0267 15 H5 1.2865 0.4377 2.0295 H 1 noname 0.0266 16 H6 2.6173 1.3982 1.3405 H 1 noname 0.0266 17 H7 -0.3245 1.6122 0.5551 H 1 noname 0.0266 18 H8 1.0063 2.5727 -0.1339 H 1 noname 0.0266 19 H9 0.1720 2.5361 2.8020 H 1 noname 0.0264 20 H10 1.5027 3.4966 2.1130 H 1 noname 0.0264 21 H11 2.6724 -0.6312 -2.3101 H 1 noname 0.0244 22 H12 3.4664 -2.1261 -2.8605 H 1 noname 0.0244 23 H13 4.3540 -0.9720 -1.8365 H 1 noname 0.0244 24 H14 0.8044 -1.9794 -1.3430 H 1 noname 0.0244 25 H15 1.1552 -3.2807 -0.1804 H 1 noname 0.0244 26 H16 1.5985 -3.4743 -1.8934 H 1 noname 0.0244 27 H17 -0.5515 4.8647 2.3517 H 1 noname 0.0230 28 H18 -1.4391 3.7106 1.3277 H 1 noname 0.0230 29 H19 -0.1083 4.6711 0.6387 H 1 noname 0.0230 30 H20 5.2630 -2.8831 -0.0873 H 1 noname 0.1027 @BOND 1 1 4 1 2 1 30 1 3 2 3 1 4 2 4 1 5 2 11 1 6 2 12 1 7 3 5 1 8 3 13 1 9 3 14 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 15 1 14 5 16 1 15 6 7 1 16 6 17 1 17 6 18 1 18 7 10 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 10 29 1 @SUBSTRUCTURE 1 noname 1