REMARK Name = BDB064432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.442 -1.522 -0.957 0.00 0.00 -0.315 N ATOM 2 C LIG 1 0.365 -1.332 -0.137 0.00 0.00 +0.167 A ATOM 3 C LIG 1 -0.682 -1.028 -0.993 0.00 0.00 +0.148 A ATOM 4 C LIG 1 -1.939 -0.767 -0.407 0.00 0.00 +0.151 A ATOM 5 N LIG 1 -2.034 -0.851 0.944 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.921 -1.147 1.644 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -1.129 -1.237 3.341 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.268 -1.071 -2.310 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 0.322 -1.420 1.202 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 1.016 -1.359 -2.248 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 -3.042 -0.436 -1.192 0.00 0.00 -0.323 N ATOM 12 H LIG 1 -2.877 -0.673 -2.166 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 -4.358 -0.740 -0.670 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 -4.967 0.477 -0.015 0.00 0.00 -0.029 A ATOM 15 C LIG 1 -5.027 0.580 1.383 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -5.583 1.711 1.980 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 -5.656 1.835 3.865 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -6.082 2.752 1.200 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -6.017 2.665 -0.191 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.460 1.536 -0.794 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 2.780 -1.883 -0.540 0.00 0.00 +0.131 C BRANCH 21 26 ATOM 22 C LIG 1 3.446 0.421 0.370 0.00 0.00 +0.148 C ATOM 23 C LIG 1 4.801 1.091 0.610 0.00 0.00 +0.143 C ATOM 24 C LIG 1 5.740 -0.092 0.774 0.00 0.00 +0.034 C ATOM 25 C LIG 1 5.196 -1.173 -0.169 0.00 0.00 +0.010 C ATOM 26 C LIG 1 3.783 -0.728 -0.587 0.00 0.00 +0.040 C BRANCH 22 27 ATOM 27 O LIG 1 2.533 1.328 -0.227 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 3.075 1.906 -0.803 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 23 29 ATOM 29 O LIG 1 5.159 1.847 -0.552 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 6.015 2.271 -0.363 0.00 0.00 +0.210 HD ENDBRANCH 23 29 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 7