# Name: # Creating user name: nhuang # Creation time: Thu May 19 21:50:01 2005 # Modifying user name: nhuang # Modification time: Thu May 19 21:52:31 2005 @MOLECULE **** 37 39 1 0 2 SMALL GASTEIGER @ATOM 1 C1 27.5570 21.7340 16.8580 C.2 1 S58701 -0.0063 2 C2 26.3220 22.0290 16.3660 C.2 1 S58701 0.0663 3 C3 27.3340 21.1490 18.2120 C.2 1 S58701 0.1639 4 C4 28.3530 20.7370 19.2320 C.3 1 S58701 0.4358 5 C5 24.0280 21.4680 17.1130 C.ar 1 S58701 0.0573 6 C6 23.4160 20.4550 17.8620 C.ar 1 S58701 -0.0366 7 C7 22.0460 20.2640 17.7610 C.ar 1 S58701 -0.0333 8 C8 21.2860 21.0960 16.9070 C.ar 1 S58701 0.1080 9 C9 21.9030 22.1120 16.1580 C.ar 1 S58701 -0.0333 10 C10 23.2840 22.2960 16.2610 C.ar 1 S58701 -0.0366 11 C11 26.0700 22.6920 15.0500 C.ar 1 S58701 -0.0017 12 C12 26.3580 24.0720 14.8960 C.ar 1 S58701 -0.0517 13 C13 26.2700 24.6760 13.6280 C.ar 1 S58701 -0.0471 14 C14 25.9040 23.9150 12.5210 C.ar 1 S58701 0.0179 15 C15 25.5890 22.5600 12.6710 C.ar 1 S58701 -0.0471 16 C16 25.6730 21.9420 13.9410 C.ar 1 S58701 -0.0517 17 N1 25.3740 21.6570 17.2920 N.pl3 1 S58701 -0.1920 18 N2 26.0470 21.1010 18.4240 N.2 1 S58701 -0.1705 19 N3 19.1480 19.1560 17.0210 N.pl3 1 S58701 -0.2609 20 O1 19.0440 21.3160 15.4960 O.2 1 S58701 -0.1505 21 O2 18.8590 21.6450 17.8080 O.2 1 S58701 -0.1505 22 BR1 25.9990 24.6630 10.8360 Br 1 S58701 -0.0503 23 F1 28.7090 21.8160 19.9730 F 1 S58701 -0.1644 24 F2 29.4120 20.1820 18.6220 F 1 S58701 -0.1644 25 F3 27.7870 19.8300 20.0360 F 1 S58701 -0.1644 26 S1 19.4820 20.8620 16.7780 S.o2 1 S58701 0.0659 27 H1 28.5139 21.8930 16.3631 H 1 S58701 0.0658 28 H2 24.0086 19.8251 18.5156 H 1 S58701 0.0637 29 H3 21.5608 19.4816 18.3333 H 1 S58701 0.0638 30 H4 21.3133 22.7468 15.5066 H 1 S58701 0.0638 31 H5 23.7762 23.0726 15.6868 H 1 S58701 0.0637 32 H6 26.6467 24.6633 15.7574 H 1 S58701 0.0624 33 H7 26.4868 25.7319 13.5133 H 1 S58701 0.0629 34 H8 25.2788 21.9803 11.8091 H 1 S58701 0.0629 35 H9 25.4304 20.8914 14.0526 H 1 S58701 0.0624 36 H10 18.1780 18.8111 16.9868 H 1 S58701 0.1635 37 H11 19.9220 18.4998 17.1978 H 1 S58701 0.1635 @BOND 1 1 3 1 2 1 2 2 3 2 17 1 4 2 11 1 5 11 16 ar 6 11 12 ar 7 12 13 ar 8 13 14 ar 9 14 22 1 10 14 15 ar 11 15 16 ar 12 17 18 1 13 17 5 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 7 8 ar 18 8 26 1 19 8 9 ar 20 9 10 ar 21 26 19 1 22 26 20 2 23 26 21 2 24 18 3 2 25 3 4 1 26 4 25 1 27 4 24 1 28 4 23 1 29 1 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 10 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 16 35 1 38 19 36 1 39 19 37 1 @SUBSTRUCTURE 1 S58701 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 26 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37