REMARK Name = BDB023501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.772 1.230 0.635 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.548 -0.086 0.198 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.244 -0.562 0.160 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.236 -1.884 -0.250 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.622 -1.861 -0.201 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -2.115 -0.618 0.397 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.500 -2.809 -0.532 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.855 0.194 0.537 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.662 1.488 0.954 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.698 2.261 1.297 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.635 2.006 1.000 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.758 -0.835 1.782 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.123 -1.611 2.775 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.704 -1.789 4.034 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.923 -1.185 4.327 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.638 -1.407 5.875 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.563 -0.400 3.374 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.983 -0.223 2.115 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.167 1.874 0.714 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.461 2.311 2.162 0.00 0.00 +0.047 C BRANCH 19 26 ATOM 21 C LIG 1 9.501 0.033 -0.133 0.00 0.00 +0.109 C ATOM 22 C LIG 1 8.456 -0.212 0.927 0.00 0.00 +0.212 C ATOM 23 N LIG 1 7.178 0.270 0.675 0.00 0.00 -0.302 N ATOM 24 C LIG 1 6.123 -0.004 1.646 0.00 0.00 +0.108 C ATOM 25 C LIG 1 4.769 -0.182 0.967 0.00 0.00 +0.025 C ATOM 26 C LIG 1 4.348 1.036 0.109 0.00 0.00 +0.028 C ATOM 27 C LIG 1 5.574 1.910 -0.257 0.00 0.00 +0.025 C ATOM 28 C LIG 1 6.823 1.069 -0.495 0.00 0.00 +0.108 C ATOM 29 O LIG 1 8.750 -0.810 1.962 0.00 0.00 -0.276 OA ENDBRANCH 19 26 BRANCH 19 30 ATOM 30 O LIG 1 3.074 3.080 -0.065 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 2.663 2.848 -0.916 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.055 0.015 -0.470 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.642 0.292 -1.804 0.00 0.00 +0.172 C BRANCH 33 34 ATOM 34 C LIG 1 -3.526 1.396 -2.350 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -3.860 1.356 -3.831 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -4.921 1.028 -2.818 0.00 0.00 +0.012 C BRANCH 34 37 ATOM 37 C LIG 1 -3.325 2.726 -1.656 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 -4.047 3.767 -2.304 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 -3.930 4.565 -1.762 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 40 ATOM 40 C LIG 1 -2.385 -3.103 -0.285 0.00 0.00 +0.166 C BRANCH 40 41 ATOM 41 C LIG 1 -3.743 -3.012 -0.942 0.00 0.00 +0.059 A ATOM 42 N LIG 1 -3.783 -3.054 -2.299 0.00 0.00 -0.257 NA ATOM 43 C LIG 1 -4.999 -3.008 -2.896 0.00 0.00 +0.130 A ATOM 44 C LIG 1 -6.194 -2.916 -2.203 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -6.140 -2.872 -0.812 0.00 0.00 +0.022 A ATOM 46 C LIG 1 -4.902 -2.925 -0.172 0.00 0.00 +0.026 A BRANCH 44 47 ATOM 47 C LIG 1 -7.438 -2.869 -2.902 0.00 0.00 +0.101 C ATOM 48 N LIG 1 -8.450 -2.832 -3.469 0.00 0.00 -0.191 NA ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12