REMARK Name = BDB006303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.036 0.506 0.511 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.114 -0.450 0.028 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.051 0.273 -0.148 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.465 0.171 -0.595 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.947 1.559 -0.374 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.996 2.365 0.307 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.147 3.466 0.811 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.814 1.533 0.381 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.391 1.652 0.915 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.141 2.049 -0.890 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.203 3.484 -1.401 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.206 4.169 -1.599 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.451 3.954 -1.747 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -5.476 4.916 -2.066 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.571 3.168 -1.821 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.501 1.869 -1.508 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.880 0.849 -1.621 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.255 1.305 -1.035 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -3.118 -0.879 0.284 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -3.474 -2.118 -0.280 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -4.075 -3.106 0.499 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -4.393 -4.271 -0.082 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -4.337 -2.886 1.848 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -5.078 -4.104 2.810 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.995 -1.665 2.426 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.391 -0.669 1.650 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.313 -0.056 -0.239 0.00 0.00 +0.245 A ATOM 28 C LIG 1 2.431 0.473 0.667 0.00 0.00 +0.145 A ATOM 29 C LIG 1 3.016 1.094 1.744 0.00 0.00 +0.147 A ATOM 30 N LIG 1 4.346 1.099 1.969 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.140 0.500 1.067 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.649 -0.070 -0.045 0.00 0.00 -0.178 NA BRANCH 31 33 ATOM 33 N LIG 1 6.515 0.453 1.300 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.322 0.258 0.106 0.00 0.00 +0.132 C ATOM 35 C LIG 1 6.995 1.436 2.259 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 3.851 -0.940 -2.348 0.00 0.00 +0.279 C ATOM 37 O LIG 1 2.832 -0.500 -1.452 0.00 0.00 -0.478 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.279 -1.948 -0.103 0.00 0.00 +0.032 C ATOM 39 C LIG 1 1.405 -2.591 0.699 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.263 -2.419 -1.557 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6