# Name: # Creating user name: nhuang # Creation time: Wed Jul 27 13:04:51 2005 # Modifying user name: nhuang # Modification time: Wed Jul 27 13:07:26 2005 @MOLECULE **** 50 54 1 0 2 SMALL GASTEIGER @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 Q815401 -0.0565 2 C2 9.0880 9.4590 23.1410 C.ar 1 Q815401 -0.0536 3 C3 9.7550 8.8810 24.2720 C.ar 1 Q815401 -0.0132 4 C4 9.0680 7.9360 25.1490 C.ar 1 Q815401 0.0220 5 C5 7.7300 7.5870 24.8810 C.ar 1 Q815401 -0.0461 6 C6 7.0170 8.2060 23.6710 C.ar 1 Q815401 -0.0294 7 C10 11.1090 9.2260 24.5460 C.ar 1 Q815401 -0.0357 8 C11 11.7210 8.6290 25.6650 C.ar 1 Q815401 0.0303 9 N12 11.0810 7.7380 26.4960 N.ar 1 Q815401 -0.2401 10 C13 9.7720 7.3880 26.2540 C.ar 1 Q815401 0.1239 11 C16 7.7850 1.0920 19.6120 C.ar 1 Q815401 0.0394 12 C17 9.0610 0.9520 19.0840 C.ar 1 Q815401 -0.0445 13 C18 9.2710 0.4420 17.7740 C.ar 1 Q815401 -0.0425 14 C19 8.1400 0.0760 17.0030 C.ar 1 Q815401 0.0283 15 N20 6.8780 0.2040 17.5050 N.ar 1 Q815401 -0.2544 16 C21 6.6740 0.7000 18.7800 C.ar 1 Q815401 0.0799 17 C25 5.4160 0.9140 19.4960 C.2 1 Q815401 -0.0017 18 C26 5.6160 1.4400 20.7820 C.2 1 Q815401 0.1521 19 S27 7.2850 1.6670 21.1220 S.3 1 Q815401 -0.0666 20 N28 5.5450 6.5380 22.6240 N.am 1 Q815401 -0.2958 21 C29 5.0640 5.3650 23.0920 C.2 1 Q815401 0.2342 22 C30 5.2120 4.3180 22.0020 C.3 1 Q815401 0.0997 23 C31 5.4240 5.1650 20.7410 C.3 1 Q815401 -0.0119 24 C32 6.0400 6.4550 21.2450 C.3 1 Q815401 0.0170 25 N37 4.0250 3.4980 21.9110 N.3 1 Q815401 -0.2440 26 S38 4.2360 1.7790 21.8030 S.o2 1 Q815401 0.1267 27 O39 2.9910 1.4090 21.1640 O.2 1 Q815401 -0.1462 28 O40 4.5080 1.3770 23.1580 O.2 1 Q815401 -0.1462 29 O41 4.5910 5.1490 24.2020 O.2 1 Q815401 -0.2738 30 N42 9.2240 6.5130 27.1140 N.pl3 1 Q815401 -0.3427 31 C43 5.5990 7.7970 23.3850 C.3 1 Q815401 0.0398 32 H1 7.2540 9.5701 21.9884 H 1 Q815401 0.0621 33 H2 9.6182 10.1581 22.5045 H 1 Q815401 0.0624 34 H3 7.2083 6.8872 25.5238 H 1 Q815401 0.0628 35 H4 11.6493 9.9232 23.9159 H 1 Q815401 0.0639 36 H5 12.7514 8.8850 25.8835 H 1 Q815401 0.0830 37 H6 9.9169 1.2382 19.6844 H 1 Q815401 0.0630 38 H7 10.2729 0.3356 17.3742 H 1 Q815401 0.0633 39 H8 8.2795 -0.3112 16.0001 H 1 Q815401 0.0830 40 H9 4.4354 0.6905 19.0784 H 1 Q815401 0.0664 41 H10 6.0893 3.6782 22.1776 H 1 Q815401 0.0570 42 H11 6.1114 4.6661 20.0421 H 1 Q815401 0.0301 43 H12 4.4668 5.3737 20.2409 H 1 Q815401 0.0301 44 H13 5.6947 7.3080 20.6424 H 1 Q815401 0.0465 45 H14 7.1379 6.3949 21.2154 H 1 Q815401 0.0465 46 H15 3.4283 3.6839 22.7918 H 1 Q815401 0.1414 47 H16 9.7800 6.1461 27.8996 H 1 Q815401 0.1437 48 H17 8.2480 6.2092 26.9876 H 1 Q815401 0.1437 49 H18 5.0633 7.6516 24.3346 H 1 Q815401 0.0514 50 H19 5.1060 8.5819 22.7926 H 1 Q815401 0.0514 @BOND 1 1 6 ar 2 1 2 ar 3 2 3 ar 4 3 7 ar 5 3 4 ar 6 4 10 ar 7 4 5 ar 8 5 6 ar 9 6 31 1 10 31 20 1 11 20 24 1 12 20 21 am 13 21 29 2 14 21 22 1 15 22 25 1 16 22 23 1 17 23 24 1 18 25 26 un 19 26 28 2 20 26 27 2 21 26 18 1 22 18 19 1 23 18 17 2 24 17 16 1 25 16 15 ar 26 16 11 ar 27 11 19 1 28 11 12 ar 29 12 13 ar 30 13 14 ar 31 14 15 ar 32 10 30 1 33 10 9 ar 34 9 8 ar 35 8 7 ar 36 1 32 1 37 2 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 12 37 1 42 13 38 1 43 14 39 1 44 17 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 30 47 1 52 30 48 1 53 31 49 1 54 31 50 1 @SUBSTRUCTURE 1 Q815401 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 31 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 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 31 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