REMARK Name = BDB017994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.944 2.243 0.607 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 1.372 1.217 0.982 0.00 0.00 +0.225 C ATOM 3 N LIG 1 2.009 0.025 1.350 0.00 0.00 -0.271 N ATOM 4 C LIG 1 1.206 -1.077 1.878 0.00 0.00 +0.115 C ATOM 5 C LIG 1 0.086 -0.544 2.754 0.00 0.00 +0.039 C ATOM 6 C LIG 1 -0.883 0.280 1.919 0.00 0.00 +0.072 C ATOM 7 N LIG 1 -1.757 -0.569 1.088 0.00 0.00 -0.281 NA ATOM 8 C LIG 1 -2.020 0.144 -0.180 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.567 -0.728 -1.285 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.765 -0.182 -1.752 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.496 -0.755 -2.771 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.988 -1.927 -3.333 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.786 -2.494 -2.877 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -4.853 -2.695 -4.609 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.081 0.969 -1.046 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.902 1.539 -1.181 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.064 -1.893 -1.840 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -0.629 0.744 -0.474 0.00 0.00 +0.069 C ATOM 19 C LIG 1 -3.127 1.248 -0.070 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.171 2.193 0.704 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.153 1.200 0.923 0.00 0.00 +0.103 C ENDROOT BRANCH 18 22 ATOM 22 C LIG 1 -0.556 1.763 -1.601 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.196 1.331 -2.889 0.00 0.00 +0.145 A ATOM 24 F LIG 1 0.090 0.034 -3.086 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.131 2.218 -3.965 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 0.301 1.661 -5.535 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.424 3.565 -3.773 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.781 4.017 -2.503 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.848 3.125 -1.428 0.00 0.00 +0.007 A ENDBRANCH 18 22 BRANCH 3 30 ATOM 30 C LIG 1 3.427 -0.175 1.204 0.00 0.00 +0.036 A ATOM 31 C LIG 1 3.955 -1.468 1.051 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.335 -1.689 0.905 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.235 -0.620 0.910 0.00 0.00 +0.021 A ATOM 34 C LIG 1 5.717 0.668 1.070 0.00 0.00 +0.013 A ATOM 35 C LIG 1 4.338 0.886 1.209 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 7.677 -0.802 0.764 0.00 0.00 +0.179 A ATOM 37 N LIG 1 8.300 -1.943 0.335 0.00 0.00 -0.239 N ATOM 38 H LIG 1 7.906 -2.826 0.042 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 9.627 -1.778 0.314 0.00 0.00 -0.046 NA ATOM 40 N LIG 1 9.822 -0.532 0.717 0.00 0.00 -0.023 NA ATOM 41 N LIG 1 8.627 0.086 0.994 0.00 0.00 -0.108 NA ENDBRANCH 33 36 ENDBRANCH 3 30 BRANCH 7 42 ATOM 42 C LIG 1 -2.850 -1.270 1.751 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.942 -0.435 2.346 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -5.094 -1.128 3.037 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -5.325 -0.409 1.742 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 7 42 TORSDOF 5