@MOLECULE octyl nicotinate 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3850 -0.2878 0.0122 O.3 1 UNL1111 -0.4319 2 O -2.5360 -2.2153 -0.0209 O.2 1 UNL1111 -0.5000 3 N -4.6782 2.0686 0.0079 N.ar 1 UNL1111 -0.3864 4 C 3.4355 0.3344 0.0821 C.3 1 UNL1111 -0.2693 5 C 4.7966 -0.3726 0.0439 C.3 1 UNL1111 -0.2750 6 C 2.2993 -0.6946 0.0296 C.3 1 UNL1111 -0.2702 7 C 5.9430 0.6461 0.0372 C.3 1 UNL1111 -0.2740 8 C 0.9339 -0.0009 0.0416 C.3 1 UNL1111 -0.2976 9 C 7.2991 -0.0666 -0.0574 C.3 1 UNL1111 -0.2509 10 C -0.1696 -1.0556 0.0162 C.3 1 UNL1111 -0.0057 11 C 8.4469 0.9420 -0.0965 C.3 1 UNL1111 -0.4395 12 C -2.5318 -1.0088 -0.0077 C.2 1 UNL1111 0.6109 13 C -3.7091 -0.1306 -0.0105 C.ar 1 UNL1111 -0.2432 14 C -4.9802 -0.7118 -0.0343 C.ar 1 UNL1111 -0.0116 15 C -3.5974 1.2691 0.0101 C.ar 1 UNL1111 0.1213 16 C -6.0981 0.1164 -0.0368 C.ar 1 UNL1111 -0.2671 17 C -5.9015 1.5042 -0.0149 C.ar 1 UNL1111 0.0944 18 H 3.3529 0.9488 0.9978 H 1 UNL1111 0.1379 19 H 3.3502 1.0396 -0.7656 H 1 UNL1111 0.1381 20 H 4.8620 -1.0185 -0.8519 H 1 UNL1111 0.1372 21 H 4.8972 -1.0485 0.9136 H 1 UNL1111 0.1369 22 H 2.3835 -1.3891 0.8876 H 1 UNL1111 0.1398 23 H 2.4007 -1.3191 -0.8791 H 1 UNL1111 0.1400 24 H 5.8255 1.3461 -0.8108 H 1 UNL1111 0.1373 25 H 5.9052 1.2683 0.9504 H 1 UNL1111 0.1369 26 H 0.8317 0.6795 -0.8263 H 1 UNL1111 0.1545 27 H 0.8272 0.6423 0.9366 H 1 UNL1111 0.1542 28 H 7.3281 -0.7046 -0.9610 H 1 UNL1111 0.1338 29 H 7.4268 -0.7516 0.8020 H 1 UNL1111 0.1338 30 H -0.1682 -1.7039 0.9099 H 1 UNL1111 0.1374 31 H -0.1484 -1.6813 -0.8929 H 1 UNL1111 0.1373 32 H 8.4584 1.5715 0.8002 H 1 UNL1111 0.1426 33 H 8.3672 1.6061 -0.9644 H 1 UNL1111 0.1426 34 H 9.4173 0.4369 -0.1567 H 1 UNL1111 0.1408 35 H -5.0826 -1.8017 -0.0505 H 1 UNL1111 0.1800 36 H -2.6204 1.7740 0.0290 H 1 UNL1111 0.1905 37 H -7.1017 -0.2989 -0.0550 H 1 UNL1111 0.1727 38 H -6.7450 2.2062 -0.0153 H 1 UNL1111 0.1716 @BOND 1 1 10 1 2 1 12 1 3 2 12 2 4 3 15 ar 5 3 17 ar 6 4 5 1 7 4 6 1 8 4 18 1 9 4 19 1 10 5 7 1 11 5 20 1 12 5 21 1 13 6 8 1 14 6 22 1 15 6 23 1 16 7 9 1 17 7 24 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 11 1 23 9 28 1 24 9 29 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 11 34 1 30 12 13 1 31 13 14 ar 32 13 15 ar 33 14 16 ar 34 14 35 1 35 15 36 1 36 16 17 ar 37 16 37 1 38 17 38 1