# Name: # Creating user name: nhuang # Creation time: Thu Jun 29 12:06:35 2006 # Modifying user name: nhuang # Modification time: Thu Jun 29 12:07:47 2006 @MOLECULE **** 36 37 1 0 1 SMALL GASTEIGER @ATOM 1 C1 41.5329 19.9340 49.6847 C.ar 1 FR21001 0.0598 2 N2 40.8527 19.7921 48.4179 N.ar 1 FR21001 -0.2415 3 C3 39.5694 20.0046 48.6190 C.ar 1 FR21001 0.1169 4 N4 39.3157 20.2485 49.8529 N.ar 1 FR21001 -0.2293 5 C5 40.5686 20.1993 50.5605 C.ar 1 FR21001 0.1448 6 C8 40.7814 20.4802 51.9811 C.2 1 FR21001 0.2614 7 O9 41.9055 20.3986 52.5098 O.2 1 FR21001 -0.2687 8 N10 39.7312 20.7310 52.7474 N.am 1 FR21001 -0.3240 9 C13 41.4600 19.3056 47.1615 C.3 1 FR21001 -0.3061 10 C14 42.1048 20.4871 46.3800 C.3 1 FR21001 -0.0801 11 O15 40.9801 21.4271 46.4255 O.3 1 FR21001 -0.4265 12 C18 42.4680 18.1666 47.2953 C.3 1 FR21001 -0.1744 13 C19 41.8832 16.9761 48.1156 C.3 1 FR21001 -0.0546 14 C22 42.7708 15.7380 48.1157 C.ar 1 FR21001 -0.0497 15 C25 42.3690 14.6361 48.8471 C.ar 1 FR21001 -0.0587 16 C26 43.1298 13.4746 48.8835 C.ar 1 FR21001 -0.0615 17 C27 44.3639 13.4323 48.2174 C.ar 1 FR21001 -0.0617 18 C28 44.8177 14.5398 47.4807 C.ar 1 FR21001 -0.0615 19 C29 43.9726 15.6683 47.4353 C.ar 1 FR21001 -0.0587 20 H1 42.5957 19.8440 49.8783 H 1 FR21001 0.0853 21 H2 38.8185 19.9770 47.8376 H 1 FR21001 0.1047 22 H3 39.8582 20.9267 53.7281 H 1 FR21001 0.1453 23 H4 40.6351 18.9262 46.5407 H 1 FR21001 -0.2049 24 H5 42.9903 20.8934 46.8908 H 1 FR21001 0.0206 25 H6 42.3607 20.2148 45.3455 H 1 FR21001 0.0206 26 H7 41.2263 22.2261 45.9743 H 1 FR21001 0.2058 27 H8 42.7358 17.7987 46.2939 H 1 FR21001 -0.0078 28 H9 43.3663 18.5351 47.8122 H 1 FR21001 -0.0078 29 H10 41.7522 17.2963 49.1597 H 1 FR21001 0.0289 30 H11 40.9113 16.6934 47.6852 H 1 FR21001 0.0289 31 H12 41.4403 14.6794 49.4044 H 1 FR21001 0.0620 32 H13 42.7720 12.6055 49.4235 H 1 FR21001 0.0618 33 H14 44.9730 12.5371 48.2714 H 1 FR21001 0.0618 34 H15 45.7740 14.5274 46.9704 H 1 FR21001 0.0618 35 H16 44.2795 16.5204 46.8396 H 1 FR21001 0.0620 36 H17 38.8122 20.7264 52.3534 H 1 FR21001 0.1453 @BOND 1 1 5 ar 2 1 2 ar 3 2 9 un 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 6 8 am 9 6 7 2 10 9 12 1 11 9 10 1 12 10 11 1 13 12 13 1 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 1 20 1 22 3 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 36 19 35 1 37 8 36 1 @SUBSTRUCTURE 1 FR21001 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19