REMARK Name = BDB011049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.603 -0.399 -0.852 0.00 0.00 +0.150 A ATOM 2 N LIG 1 -0.323 0.077 -0.596 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.433 1.430 -0.326 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.798 1.628 -0.189 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.370 2.786 0.173 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.471 3.756 0.387 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.134 3.684 0.247 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.422 2.514 -0.144 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.499 0.508 -0.502 0.00 0.00 -0.209 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.790 -1.047 -3.746 0.00 0.00 +0.011 C ATOM 11 C LIG 1 -3.173 -1.664 -2.395 0.00 0.00 +0.031 C ATOM 12 C LIG 1 -1.939 -1.752 -1.451 0.00 0.00 +0.171 C ATOM 13 F LIG 1 -0.883 -2.205 -2.197 0.00 0.00 -0.233 F ATOM 14 C LIG 1 -2.191 -2.782 -0.346 0.00 0.00 +0.049 C ATOM 15 C LIG 1 -2.405 -4.191 -0.907 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -2.951 -4.210 -2.333 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -3.870 -3.027 -2.600 0.00 0.00 +0.007 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -2.036 5.055 0.816 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -3.367 5.183 0.946 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.068 4.479 0.779 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -3.600 6.441 1.341 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -4.695 6.931 1.564 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -2.396 7.090 1.456 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -1.387 6.137 1.100 0.00 0.00 -0.051 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.858 2.533 -0.374 0.00 0.00 +0.022 A ATOM 26 C LIG 1 2.423 2.204 -1.614 0.00 0.00 +0.033 A ATOM 27 C LIG 1 3.805 2.237 -1.781 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 4.509 1.808 -3.286 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 4.594 2.610 -0.705 0.00 0.00 +0.130 A ATOM 30 N LIG 1 4.094 2.955 0.503 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 2.744 2.930 0.630 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.898 -0.715 -0.552 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 1.595 -0.755 0.824 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.017 -1.333 0.677 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.504 -2.105 1.905 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.988 -1.540 3.231 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.627 -0.185 3.550 0.00 0.00 +0.007 C ATOM 38 C LIG 1 1.450 -1.459 3.253 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.795 -1.537 1.870 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5