# Name: # Creating user name: nhuang # Creation time: Tue Aug 2 16:58:28 2005 # Modifying user name: nhuang # Modification time: Tue Aug 2 17:06:10 2005 @MOLECULE **** 56 59 1 0 2 SMALL GASTEIGER @ATOM 1 C1 19.8700 73.9850 20.2970 C.3 1 AS4201 -0.0294 2 C5 17.4550 73.7690 20.9300 C.3 1 AS4201 -0.0179 3 C6 18.9890 72.9270 22.5790 C.3 1 AS4201 0.0508 4 C7 18.6700 70.4240 19.0570 C.3 1 AS4201 -0.0049 5 C8 19.7270 70.1490 17.9400 C.2 1 AS4201 -0.0600 6 C9 19.4650 69.3550 16.8630 C.2 1 AS4201 -0.0194 7 C10 18.0970 68.6670 16.6740 C.2 1 AS4201 0.1561 8 C15 19.0190 69.4610 20.2520 C.3 1 AS4201 -0.0555 9 C16 20.7130 75.7070 21.8680 C.3 1 AS4201 -0.0426 10 C17 19.1660 75.5790 21.9050 C.3 1 AS4201 0.0279 11 C18 18.4750 76.1360 23.2040 C.2 1 AS4201 0.1621 12 C19 16.9640 76.3730 23.1630 C.3 1 AS4201 0.1025 13 C20 21.1680 74.6940 20.7900 C.3 1 AS4201 -0.0487 14 C 18.8690 74.0950 21.5270 C.3 1 AS4201 0.0088 15 C2 20.0500 72.5000 19.8510 C.3 1 AS4201 -0.0314 16 C3 18.6260 71.9600 19.5140 C.3 1 AS4201 -0.0028 17 C4 17.6310 72.2430 20.7480 C.3 1 AS4201 0.0597 18 O 18.1950 71.8110 22.0140 O.3 1 AS4201 -0.3915 19 O1 18.3890 73.2210 23.8400 O.3 1 AS4201 -0.3944 20 O2 17.7730 68.1020 15.6360 O.2 1 AS4201 -0.2927 21 C11 17.1160 68.6840 17.8750 C.3 1 AS4201 0.0107 22 C12 17.2540 70.1010 18.4590 C.3 1 AS4201 -0.0366 23 C13 21.1140 70.8000 18.1620 C.3 1 AS4201 -0.0305 24 C14 20.9910 72.2890 18.6040 C.3 1 AS4201 -0.0459 25 O3 19.1350 76.3620 24.1890 O.2 1 AS4201 -0.2947 26 O4 16.4710 76.4530 24.5030 O.3 1 AS4201 -0.3875 27 H1 19.4770 74.5506 19.4393 H 1 AS4201 0.0310 28 H2 16.6394 74.0013 21.6306 H 1 AS4201 0.0296 29 H3 17.2785 74.2732 19.9685 H 1 AS4201 0.0296 30 H4 18.4939 72.0330 22.1720 H 1 AS4201 0.0563 31 H5 20.0546 72.7183 22.7549 H 1 AS4201 0.0563 32 H6 20.2424 69.2023 16.1159 H 1 AS4201 0.0652 33 H7 18.2956 69.6222 21.0649 H 1 AS4201 0.0238 34 H8 18.9575 68.4140 19.9203 H 1 AS4201 0.0238 35 H9 20.0309 69.6775 20.6250 H 1 AS4201 0.0238 36 H10 21.1359 75.4521 22.8509 H 1 AS4201 0.0272 37 H11 20.9999 76.7320 21.5907 H 1 AS4201 0.0272 38 H12 18.7627 76.2070 21.0970 H 1 AS4201 0.0384 39 H13 16.7460 77.3179 22.6437 H 1 AS4201 0.0636 40 H14 16.4668 75.5383 22.6473 H 1 AS4201 0.0636 41 H15 21.8642 73.9666 21.2329 H 1 AS4201 0.0268 42 H16 21.6586 75.2267 19.9621 H 1 AS4201 0.0268 43 H17 20.4822 71.9282 20.6853 H 1 AS4201 0.0307 44 H18 18.2603 72.5423 18.6554 H 1 AS4201 0.0337 45 H19 16.6707 71.7441 20.5507 H 1 AS4201 0.0596 46 H20 17.5746 71.9978 22.7088 H 1 AS4201 0.2098 47 H21 18.5010 72.4749 24.4173 H 1 AS4201 0.2094 48 H22 17.4070 67.9220 18.6129 H 1 AS4201 0.0345 49 H23 16.0889 68.4974 17.5282 H 1 AS4201 0.0345 50 H24 16.5044 70.2065 19.2570 H 1 AS4201 0.0278 51 H25 17.0439 70.8162 17.6501 H 1 AS4201 0.0278 52 H26 21.6751 70.7475 17.2174 H 1 AS4201 0.0310 53 H27 21.6407 70.2323 18.9432 H 1 AS4201 0.0310 54 H28 20.5882 72.8606 17.7549 H 1 AS4201 0.0271 55 H29 21.9990 72.6506 18.8551 H 1 AS4201 0.0271 56 H30 15.5328 76.6002 24.4791 H 1 AS4201 0.2100 @BOND 1 1 15 1 2 1 14 1 3 1 13 1 4 13 9 1 5 9 10 1 6 10 14 1 7 10 11 1 8 11 25 2 9 11 12 1 10 12 26 1 11 14 2 1 12 14 3 1 13 3 19 1 14 2 17 1 15 17 18 1 16 17 16 1 17 16 4 1 18 16 15 1 19 15 24 1 20 24 23 1 21 23 5 1 22 5 6 2 23 5 4 1 24 4 22 1 25 4 8 1 26 22 21 1 27 21 7 1 28 7 20 2 29 7 6 1 30 1 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 26 56 1 @SUBSTRUCTURE 1 AS4201 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 26 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 ATOM$BY_TYPE STATIC ATOMS COLORGROUP SYSTEM 56 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 \ 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 \ 56