REMARK Name = BDB030803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.248 -0.494 -0.680 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.143 -0.372 -0.827 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.843 0.817 -0.518 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.319 0.909 -0.689 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -3.950 -0.208 -1.246 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -3.498 -0.530 -2.098 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.367 -0.535 -1.175 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -6.253 0.497 -1.867 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -5.778 1.938 -1.754 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -5.314 2.257 -0.447 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -3.946 2.041 -0.293 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -3.189 3.188 0.314 0.00 0.00 +0.295 A ATOM 13 N LIG 1 -1.807 3.089 0.380 0.00 0.00 -0.308 N ATOM 14 C LIG 1 -1.067 4.214 0.931 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -3.807 4.184 0.697 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -1.118 1.911 -0.022 0.00 0.00 +0.054 A ATOM 17 C LIG 1 0.278 1.810 0.083 0.00 0.00 +0.028 A ATOM 18 C LIG 1 0.948 0.631 -0.259 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -5.766 -0.793 0.259 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.312 -2.050 0.962 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -6.760 -1.879 0.599 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.871 -1.699 -1.059 0.00 0.00 -0.298 N ATOM 23 H LIG 1 0.205 -2.451 -1.213 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 4.063 -2.176 0.620 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.880 -1.639 0.270 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 2.123 -2.249 -0.670 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.564 -3.406 -1.299 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.654 -4.236 -2.499 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.786 -3.881 -0.898 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.537 -3.292 0.050 0.00 0.00 -0.221 NA BRANCH 24 36 ATOM 31 C LIG 1 7.254 1.200 -0.496 0.00 0.00 +0.132 C ATOM 32 N LIG 1 6.552 0.344 0.441 0.00 0.00 -0.302 N ATOM 33 C LIG 1 7.025 -0.965 0.616 0.00 0.00 +0.233 C ATOM 34 O LIG 1 8.073 -1.358 0.099 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 6.247 -1.862 1.600 0.00 0.00 +0.203 C ATOM 36 N LIG 1 4.804 -1.570 1.632 0.00 0.00 -0.289 N ATOM 37 C LIG 1 4.528 -0.149 1.847 0.00 0.00 +0.127 C ATOM 38 C LIG 1 5.150 0.676 0.712 0.00 0.00 +0.126 C ENDBRANCH 24 36 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 4