REMARK Name = BDB039639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.625 0.063 -0.776 0.00 0.00 -0.325 N ATOM 2 C LIG 1 2.194 1.194 -1.626 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.002 1.971 -1.019 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.159 1.116 -0.695 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.261 -0.155 -0.057 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.746 -0.231 0.372 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.695 -0.350 0.023 0.00 0.00 +0.127 A ATOM 8 N LIG 1 6.100 0.777 0.475 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 4.780 0.910 0.216 0.00 0.00 +0.151 A ATOM 10 CL LIG 1 4.146 2.375 0.868 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 3.993 -0.021 -0.485 0.00 0.00 +0.067 A ATOM 12 C LIG 1 4.661 -1.172 -0.922 0.00 0.00 +0.028 A ATOM 13 C LIG 1 6.021 -1.347 -0.672 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 10.363 -1.093 -0.558 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.929 -1.041 -0.693 0.00 0.00 -0.313 N ATOM 16 H LIG 1 8.545 -1.064 -1.629 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 8.156 -0.492 0.322 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.623 -0.128 1.395 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.136 1.861 0.114 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.496 1.200 0.160 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.159 1.033 1.382 0.00 0.00 +0.153 A ATOM 22 F LIG 1 -2.575 1.438 2.521 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -4.423 0.448 1.439 0.00 0.00 +0.104 A ATOM 24 N LIG 1 -5.077 0.280 2.675 0.00 0.00 -0.317 N ATOM 25 H LIG 1 -4.622 0.589 3.527 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 -6.325 -0.289 2.811 0.00 0.00 +0.275 A ATOM 27 C LIG 1 -6.934 -0.711 1.583 0.00 0.00 +0.132 A ATOM 28 N LIG 1 -6.305 -0.550 0.379 0.00 0.00 -0.225 N ATOM 29 N LIG 1 -7.032 -1.006 -0.663 0.00 0.00 -0.171 NA ATOM 30 C LIG 1 -8.156 -1.470 -0.098 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -9.224 -2.062 -0.939 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -8.143 -1.308 1.306 0.00 0.00 +0.058 A ATOM 33 O LIG 1 -6.842 -0.410 3.916 0.00 0.00 -0.266 OA ATOM 34 C LIG 1 -5.034 0.031 0.254 0.00 0.00 +0.092 A ATOM 35 C LIG 1 -4.405 0.192 -0.980 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -3.138 0.781 -1.021 0.00 0.00 +0.010 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4