# Name: # Creating user name: nhuang # Creation time: Mon Nov 8 13:56:35 2004 # Modifying user name: nhuang # Modification time: Mon Nov 8 13:58:18 2004 @MOLECULE **** 27 28 1 0 1 SMALL GASTEIGER @ATOM 1 C1 32.8500 33.9990 15.3520 C.2 1 B96391 0.3123 2 O1 31.9630 34.5370 16.0310 O.2 1 B96391 -0.2520 3 N2 34.0770 33.8920 15.8400 N.am 1 B96391 -0.2691 4 C3 34.4030 34.4490 16.9930 C.ar 1 B96391 0.0348 5 C4 35.4970 35.2570 16.9940 C.ar 1 B96391 -0.0404 6 C5 35.9010 35.8800 18.1430 C.ar 1 B96391 -0.0600 7 C6 35.1810 35.6970 19.2810 C.ar 1 B96391 -0.0616 8 H1 34.7675 33.3815 15.3275 H 1 B96391 0.1564 9 H2 36.0537 35.4087 16.0763 H 1 B96391 0.0636 10 H3 36.7827 36.5106 18.1457 H 1 B96391 0.0618 11 H4 35.4784 36.1985 20.1949 H 1 B96391 0.0618 12 C7 34.0700 34.8730 19.2770 C.ar 1 B96391 -0.0600 13 C8 33.6800 34.2450 18.0870 C.ar 1 B96391 -0.0404 14 N9 32.6030 33.4680 14.1560 N.am 1 B96391 -0.2135 15 C10 31.4490 33.4970 13.4860 C.ar 1 B96391 0.3107 16 C14 30.6230 34.5430 13.3720 C.ar 1 B96391 0.0530 17 C13 29.6480 34.1840 12.5140 C.ar 1 B96391 0.1025 18 N12 29.8430 32.9430 12.0960 N.ar 1 B96391 0.0014 19 N11 31.0020 32.5220 12.7310 N.ar 1 B96391 -0.0433 20 C15 31.5890 31.3350 12.5550 C.ar 1 B96391 0.1706 21 H5 33.5050 34.7143 20.1884 H 1 B96391 0.0618 22 H6 32.8053 33.6053 18.0603 H 1 B96391 0.0636 23 H7 33.3647 32.9964 13.7117 H 1 B96391 0.1620 24 H8 30.7197 35.4985 13.8747 H 1 B96391 0.0716 25 H9 28.8237 34.8190 12.2101 H 1 B96391 0.0892 26 H10 31.1334 30.5959 11.9060 H 1 B96391 0.1316 27 H11 32.5210 31.1108 13.0612 H 1 B96391 0.1316 @BOND 1 1 14 am 2 1 3 am 3 1 2 2 4 3 4 1 5 4 13 ar 6 4 5 ar 7 3 8 1 8 5 6 ar 9 5 9 1 10 6 7 ar 11 6 10 1 12 12 7 ar 13 13 12 ar 14 7 11 1 15 12 21 1 16 13 22 1 17 14 23 1 18 16 24 1 19 17 25 1 20 20 26 1 21 20 27 1 22 14 15 1 23 15 19 ar 24 15 16 ar 25 16 17 ar 26 17 18 ar 27 19 18 ar 28 19 20 ar @SUBSTRUCTURE 1 B96391 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 39 1 2 3 4 5 6 7 0 0 0 0 12 13 14 15 16 17 18 19 \ 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0