@MOLECULE afobazole 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9687 -1.9021 -0.1686 S.3 1 UNL111 0.0671 2 O -6.9894 1.3699 -0.0304 O.3 1 UNL111 -0.3887 3 O 6.0815 0.8305 0.0977 O.3 1 UNL111 -0.3313 4 N -4.6088 -0.1366 0.1564 N.3 1 UNL111 -0.4152 5 N 1.7731 -1.5912 -0.1132 N.ar 1 UNL111 -0.4185 6 N 0.6137 0.3666 -0.0700 N.ar 1 UNL111 -0.3954 7 C -5.9221 -0.7513 0.4652 C.3 1 UNL111 -0.1637 8 C -4.7709 0.9000 -0.8920 C.3 1 UNL111 -0.1610 9 C -3.6097 -1.1595 -0.2475 C.3 1 UNL111 -0.1114 10 C -6.8576 0.3686 0.9607 C.3 1 UNL111 -0.0412 11 C -5.7468 1.9643 -0.3577 C.3 1 UNL111 -0.0447 12 C -2.2395 -0.6281 0.1936 C.3 1 UNL111 -0.3131 13 C 0.5113 -0.9618 -0.1170 C.ar 1 UNL111 0.1572 14 C 2.7225 -0.5702 -0.0589 C.ar 1 UNL111 0.1281 15 C 1.9823 0.6579 -0.0265 C.ar 1 UNL111 -0.0036 16 C 4.1196 -0.6029 -0.0267 C.ar 1 UNL111 -0.3736 17 C 2.6547 1.8861 0.0480 C.ar 1 UNL111 -0.0421 18 C 4.7433 0.6347 0.0481 C.ar 1 UNL111 0.2908 19 C 4.0315 1.8675 0.0865 C.ar 1 UNL111 -0.2689 20 C 6.9234 -0.3300 0.0671 C.3 1 UNL111 -0.0194 21 C 8.3242 0.2543 0.1756 C.3 1 UNL111 -0.4598 22 H -6.3763 -1.2649 -0.4077 H 1 UNL111 0.1257 23 H -5.7841 -1.5076 1.2664 H 1 UNL111 0.1422 24 H -3.7797 1.3609 -1.0933 H 1 UNL111 0.1512 25 H -5.1486 0.4880 -1.8514 H 1 UNL111 0.1250 26 H -3.6321 -1.3732 -1.3386 H 1 UNL111 0.1301 27 H -3.8379 -2.1187 0.2697 H 1 UNL111 0.1416 28 H -7.8939 0.0137 1.0946 H 1 UNL111 0.1360 29 H -6.4864 0.8198 1.8981 H 1 UNL111 0.1320 30 H -5.3373 2.4817 0.5279 H 1 UNL111 0.1327 31 H -6.0231 2.7007 -1.1318 H 1 UNL111 0.1373 32 H -1.9889 0.3247 -0.3173 H 1 UNL111 0.1895 33 H -2.2459 -0.3845 1.2752 H 1 UNL111 0.1836 34 H 1.9643 -2.5668 -0.1448 H 1 UNL111 0.3268 35 H 4.6577 -1.5377 -0.0556 H 1 UNL111 0.1722 36 H 2.0862 2.8156 0.0776 H 1 UNL111 0.1728 37 H 4.6072 2.7890 0.1503 H 1 UNL111 0.1785 38 H 6.7624 -0.8649 -0.8851 H 1 UNL111 0.1278 39 H 6.6749 -0.9830 0.9217 H 1 UNL111 0.1277 40 H 8.4589 0.7885 1.1257 H 1 UNL111 0.1607 41 H 8.5155 0.9790 -0.6278 H 1 UNL111 0.1623 42 H 9.0876 -0.5283 0.1145 H 1 UNL111 0.1525 @BOND 1 1 12 1 2 1 13 1 3 2 10 1 4 2 11 1 5 3 18 1 6 3 20 1 7 4 7 1 8 4 8 1 9 4 9 1 10 5 13 ar 11 5 14 ar 12 5 34 1 13 6 13 ar 14 6 15 ar 15 7 10 1 16 7 22 1 17 7 23 1 18 8 11 1 19 8 24 1 20 8 25 1 21 9 12 1 22 9 26 1 23 9 27 1 24 10 28 1 25 10 29 1 26 11 30 1 27 11 31 1 28 12 32 1 29 12 33 1 30 14 15 ar 31 14 16 ar 32 15 17 ar 33 16 18 ar 34 16 35 1 35 17 19 ar 36 17 36 1 37 18 19 ar 38 19 37 1 39 20 21 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1