-- StrEd -- 27 29 0 0 0 0 0 0 0 0 0 -1.4923 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0120 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0070 1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 1.9898 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9826 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4991 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 1.5045 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 1.4801 2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0.4975 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0.4853 2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4801 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9844 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4749 -1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5165 2.1716 0.0000 N 0 0 0 0 0 0 0 0 0 2.9846 1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 1.9654 3.0573 0.0000 O 0 0 0 0 0 0 0 0 0 2.0018 -0.4003 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5113 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9706 -2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9602 -2.1838 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0088 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0.0242 -2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4507 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 1.4559 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 3.0088 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9480 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0.5339 -3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 6 2 0 0 0 0 13 12 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 8 1 0 0 0 0 17 7 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 6 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 23 1 0 0 0 0 27 22 1 0 0 0 0 18 14 1 0 0 0 0 11 13 2 0 0 0 0 4 7 2 0 0 0 0 M END > PubChem001 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst1.html > synonym1 synonym2 synonym3 > This substance was prepared.. and showed activity in a range of ..etc. $$$$ -- StrEd -- 28 30 0 0 0 0 0 0 0 0 0 -0.4232 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 1.3028 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0.4453 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 3.0289 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4232 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2918 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 2.1604 -1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 3.0289 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 2.1604 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 1.3028 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2918 -1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1603 0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1603 -0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0.4453 1.9845 0.0000 N 0 0 0 0 0 0 0 0 0 3.9195 -0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 3.8975 0.9840 0.0000 O 0 0 0 0 0 0 0 0 0 2.1604 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4232 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2918 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0399 -0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2918 1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9303 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3902 -2.4131 0.0000 C 0 0 0 0 0 0 0 0 0 4.7770 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 3.8975 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 3.0069 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7770 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0.4233 -1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 7 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 5 2 0 0 0 0 12 6 1 0 0 0 0 13 12 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 8 1 0 0 0 0 17 7 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 6 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 15 1 0 0 0 0 25 16 1 0 0 0 0 26 17 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 18 14 1 0 0 0 0 13 11 1 0 0 0 0 4 8 1 0 0 0 0 M END > PubChem002 > synonym4 synonym5 synonym6 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst2.html $$$$ -- StrEd -- 33 36 0 0 0 0 0 0 0 0 0 1.3425 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 1.5553 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 2.2240 1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 2.9510 0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 2.5635 -0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0.4737 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8764 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0.4737 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3977 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 2.2240 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1013 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2741 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3977 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2741 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7675 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 3.9060 1.1348 0.0000 O 0 0 0 0 0 0 0 0 0 3.0600 -0.9752 0.0000 O 0 0 0 0 0 0 0 0 0 1.3425 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 1.1678 -1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4686 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0.5066 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1405 0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1405 2.9637 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7453 -1.0462 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1323 -2.9637 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0068 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0290 -0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0321 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1177 -2.7509 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9612 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8680 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9060 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4723 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 16 4 2 0 0 0 0 17 5 2 0 0 0 0 18 8 1 0 0 0 0 19 7 1 0 0 0 0 20 21 1 0 0 0 0 21 19 2 0 0 0 0 22 12 1 0 0 0 0 23 14 1 0 0 0 0 24 15 1 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 22 1 0 0 0 0 29 25 1 0 0 0 0 30 27 1 0 0 0 0 31 26 1 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 5 4 1 0 0 0 0 18 10 1 0 0 0 0 13 14 2 0 0 0 0 20 15 2 0 0 0 0 M END > PubChem003 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst3.html $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0 0 1.3850 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 2.5223 0.7313 0.0000 N 0 0 0 0 0 0 0 0 0 1.5401 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 2.2961 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0.5040 -0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 2.9962 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3576 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2407 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0.5040 -1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0.6850 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2407 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 2.5137 -1.6122 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3576 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1303 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1303 -2.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0.6850 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2132 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9962 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9962 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1028 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1852 2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1028 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 13 2 0 0 0 0 12 4 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 11 1 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 2 6 1 0 0 0 0 8 11 1 0 0 0 0 22 21 2 0 0 0 0 M END > PubChem004 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst4.html $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0 0 -0.8496 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8496 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0.0140 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0.0140 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0.8779 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8737 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 1.7337 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 2.6032 1.4876 0.0000 N 0 0 0 0 0 0 0 0 0 2.6076 2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 1.7422 2.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7230 2.9940 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5883 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7144 0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 1.7281 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 2.5921 -0.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0.8599 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0057 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8731 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8763 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0052 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0.8586 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5826 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7389 0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6076 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7414 -2.0005 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7430 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 1.5615 -2.2055 0.0000 N 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 1 4 2 0 0 0 0 7 14 1 0 0 0 0 14 16 1 0 0 0 0 2 3 2 0 0 0 0 14 15 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 16 17 2 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 2 0 0 0 0 7 8 2 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 9 10 2 0 0 0 0 13 22 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 18 23 1 0 0 0 0 11 12 1 0 0 0 0 1 11 1 0 0 0 0 25 26 1 0 0 0 0 19 25 1 0 0 0 0 1 2 1 0 0 0 0 21 27 1 0 0 0 0 M END > PubChem006 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst5.html $$$$ -- StrEd -- 28 31 0 0 0 0 0 0 0 0 0 -2.1090 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9755 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1090 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8414 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9755 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8414 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 2.3429 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1582 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5701 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6581 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0.3418 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 1.8431 -2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 1.8431 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0.8429 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 1.8419 0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 2.3420 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 2.3418 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 3.3415 1.6748 0.0000 C 0 0 0 0 0 0 0 0 0 3.3415 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0.8431 -0.8089 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6575 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0.3430 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 3.8414 0.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0.8419 0.8091 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1582 2.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0.8421 2.5413 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1576 -0.8089 0.0000 N 0 0 0 0 0 0 0 0 0 3.3427 -1.6752 0.0000 Cl 0 0 0 0 0 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 4 2 1 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 4 6 2 0 0 0 0 27 1 1 0 0 0 0 9 8 2 0 0 0 0 8 3 1 0 0 0 0 27 9 1 0 0 0 0 11 10 1 0 0 0 0 26 11 2 0 0 0 0 10 8 1 0 0 0 0 10 25 2 0 0 0 0 11 24 1 0 0 0 0 19 17 2 0 0 0 0 23 19 1 0 0 0 0 18 16 1 0 0 0 0 16 15 2 0 0 0 0 15 17 1 0 0 0 0 18 23 2 0 0 0 0 15 24 1 0 0 0 0 27 21 1 0 0 0 0 12 14 2 0 0 0 0 7 12 1 0 0 0 0 13 20 1 0 0 0 0 20 22 2 0 0 0 0 22 14 1 0 0 0 0 13 7 2 0 0 0 0 22 21 1 0 0 0 0 7 28 1 0 0 0 0 M END > PubChem007 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst6.html $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0 0 1.7946 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 1.2070 -1.8499 0.0000 C 0 0 0 0 0 0 0 0 0 1.3878 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0.2124 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0.3932 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1945 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3756 -2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3702 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1890 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7767 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 1.9758 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 1.5690 1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0133 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0.5744 1.6998 0.0000 C 0 0 0 0 0 0 0 0 0 2.9700 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 2.3119 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 3.1781 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0.8256 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1781 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7713 -1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9579 -3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 2.2074 3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 4 2 1 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 7 4 2 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 8 7 1 0 0 0 0 8 10 2 0 0 0 0 13 14 1 0 0 0 0 5 13 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 11 1 0 0 0 0 17 16 1 0 0 0 0 16 12 1 0 0 0 0 15 17 1 0 0 0 0 8 21 1 0 0 0 0 10 20 1 0 0 0 0 20 19 1 0 0 0 0 12 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > PubChem008 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst7.html $$$$ -- StrEd -- 28 30 0 0 0 0 0 0 0 0 0 -1.1349 -1.4460 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1349 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5723 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0988 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0988 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5534 -0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 1.7976 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9624 0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6897 0.3916 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8462 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9624 -1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 2.1390 1.6268 0.0000 O 0 0 0 0 0 0 0 0 0 -6.4170 -0.5523 0.0000 F 0 0 0 0 0 0 0 0 0 -5.0814 -0.9541 0.0000 F 0 0 0 0 0 0 0 0 0 -6.0253 0.7932 0.0000 F 0 0 0 0 0 0 0 0 0 0.8034 0.5121 0.0000 N 0 0 0 0 0 0 0 0 0 2.4504 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8034 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8462 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 3.4242 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 5.4327 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 6.4170 0.6829 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.4218 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0.1806 1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 4.7700 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 5.0712 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 3.7758 1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 4.0671 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 4 2 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 11 5 2 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 6 1 0 0 0 0 16 24 1 0 0 0 0 17 7 1 0 0 0 0 18 2 1 0 0 0 0 19 11 1 0 0 0 0 20 17 1 0 0 0 0 21 26 2 0 0 0 0 22 21 1 0 0 0 0 23 3 1 0 0 0 0 24 18 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 20 1 0 0 0 0 28 20 2 0 0 0 0 2 4 1 0 0 0 0 8 10 1 0 0 0 0 21 25 1 0 0 0 0 M END > PubChem009 > http://www.yoursite.com/data1.html > http://www.yoursite.com/assay1/subst8.html $$$$