@MOLECULE 119057591 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1098 -1.9327 -0.3121 O.3 1 noname -0.2139 2 O2 -0.2852 -1.2229 -1.4254 O.2 1 noname -0.2495 3 O3 1.7382 4.6368 -1.1260 O.3 1 noname -0.2140 4 O4 2.5995 2.8629 -0.0379 O.2 1 noname -0.2496 5 N1 -0.0326 -2.4470 1.6760 N.3 1 noname -0.3192 6 N2 -0.4845 3.9603 0.6442 N.3 1 noname -0.3194 7 C1 1.2583 -0.6637 0.6163 C.3 1 noname -0.0193 8 C2 1.1439 0.6405 -0.1755 C.3 1 noname -0.0467 9 C3 0.3697 1.6712 0.6486 C.3 1 noname -0.0280 10 C4 -0.1419 -1.2008 0.9194 C.3 1 noname 0.0938 11 C5 2.0326 -1.6944 -0.2078 C.3 1 noname -0.0605 12 C6 0.2553 2.9754 -0.1432 C.3 1 noname 0.0912 13 C7 -0.8483 -1.4523 -0.3333 C.2 1 noname 0.1438 14 C8 1.5914 3.4879 -0.4324 C.2 1 noname 0.1437 15 H1 1.7857 -0.4759 1.5515 H 1 noname 0.0321 16 H2 0.6165 0.4527 -1.1107 H 1 noname 0.0271 17 H3 2.1415 1.0231 -0.3914 H 1 noname 0.0271 18 H4 -0.6278 1.2886 0.8645 H 1 noname 0.0288 19 H5 0.8971 1.8590 1.5838 H 1 noname 0.0288 20 H6 -0.6935 -0.4665 1.5065 H 1 noname 0.0574 21 H7 2.1141 -2.6235 0.3563 H 1 noname 0.0234 22 H8 1.5051 -1.8822 -1.1430 H 1 noname 0.0234 23 H9 3.0301 -1.3118 -0.4237 H 1 noname 0.0234 24 H10 -0.2721 2.7876 -1.0784 H 1 noname 0.0571 25 H11 -0.9679 -2.8058 1.8785 H 1 noname 0.1191 26 H12 0.4846 -3.1355 1.1255 H 1 noname 0.1191 27 H13 -1.4198 3.6015 0.8467 H 1 noname 0.1191 28 H14 -0.5609 4.8314 0.1153 H 1 noname 0.1191 29 H15 -2.7327 -1.7058 -1.0338 H 1 noname 0.2213 30 H16 2.5278 4.7707 -1.6908 H 1 noname 0.2213 @BOND 1 1 13 1 2 1 29 1 3 2 13 2 4 3 14 1 5 3 30 1 6 4 14 2 7 5 10 1 8 5 25 1 9 5 26 1 10 6 12 1 11 6 27 1 12 6 28 1 13 7 8 1 14 7 10 1 15 7 11 1 16 7 15 1 17 8 9 1 18 8 16 1 19 8 17 1 20 9 12 1 21 9 18 1 22 9 19 1 23 10 13 1 24 10 20 1 25 11 21 1 26 11 22 1 27 11 23 1 28 12 14 1 29 12 24 1 @SUBSTRUCTURE 1 noname 1