REMARK Name = BDB041207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.111 -2.542 -0.265 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.374 -3.185 0.011 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.521 -1.779 0.830 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -1.204 -2.127 2.138 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -1.632 -1.362 3.208 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.132 -1.991 4.370 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -0.432 -3.096 3.935 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -2.379 -0.247 3.062 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -2.650 0.030 1.775 0.00 0.00 +0.182 A ATOM 10 O LIG 1 -0.469 -3.189 2.576 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.275 -0.662 0.676 0.00 0.00 -0.207 NA BRANCH 9 12 ATOM 12 C LIG 1 -3.427 1.227 1.533 0.00 0.00 +0.124 A ATOM 13 N LIG 1 -4.500 1.312 0.670 0.00 0.00 -0.257 N ATOM 14 N LIG 1 -5.028 2.559 0.593 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 -4.297 3.268 1.453 0.00 0.00 +0.155 A ATOM 16 C LIG 1 -3.298 2.496 2.066 0.00 0.00 +0.089 A ATOM 17 CL LIG 1 -2.170 3.082 3.189 0.00 0.00 -0.080 Cl BRANCH 13 18 ATOM 18 C LIG 1 -5.120 0.243 -0.116 0.00 0.00 +0.102 C ATOM 19 C LIG 1 -6.641 0.205 0.063 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -4.744 0.367 -1.591 0.00 0.00 +0.032 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.819 -1.806 -1.485 0.00 0.00 +0.138 C BRANCH 21 25 ATOM 22 C LIG 1 3.141 -0.034 -1.250 0.00 0.00 +0.066 A ATOM 23 C LIG 1 1.989 0.725 -0.972 0.00 0.00 +0.028 A ATOM 24 C LIG 1 0.715 0.156 -1.051 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.556 -1.182 -1.423 0.00 0.00 -0.030 A ATOM 26 C LIG 1 1.700 -1.939 -1.710 0.00 0.00 +0.007 A ATOM 27 C LIG 1 2.979 -1.370 -1.632 0.00 0.00 +0.028 A BRANCH 22 30 ATOM 28 C LIG 1 6.087 -1.361 -1.132 0.00 0.00 +0.066 C ATOM 29 C LIG 1 5.712 0.074 -1.158 0.00 0.00 +0.042 A ATOM 30 N LIG 1 4.421 0.601 -1.153 0.00 0.00 -0.236 N ATOM 31 N LIG 1 4.462 1.958 -1.029 0.00 0.00 -0.162 NA ATOM 32 C LIG 1 5.759 2.303 -1.060 0.00 0.00 +0.166 A ATOM 33 C LIG 1 6.572 1.155 -1.143 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.223 3.732 -0.990 0.00 0.00 +0.436 C ATOM 35 F LIG 1 5.840 4.350 0.159 0.00 0.00 -0.164 F ATOM 36 F LIG 1 5.757 4.484 -2.022 0.00 0.00 -0.164 F ATOM 37 F LIG 1 7.583 3.823 -1.036 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7