REMARK Name = BDB019254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.727 -0.585 -1.132 0.00 0.00 +0.136 A ATOM 2 C LIG 1 5.758 0.825 -1.027 0.00 0.00 +0.102 A ATOM 3 C LIG 1 4.632 1.526 -0.550 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.485 0.815 -0.182 0.00 0.00 +0.090 A ATOM 5 N LIG 1 2.292 1.279 0.308 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.540 0.215 0.490 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.145 0.189 1.026 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -0.877 0.904 0.126 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.205 0.315 0.657 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.388 0.503 -0.266 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.363 1.271 0.375 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.554 1.615 -0.229 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.760 1.156 -1.530 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.795 0.375 -2.191 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -7.228 1.548 -2.341 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.956 1.595 1.661 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.493 2.124 2.333 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.596 0.039 -1.555 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.897 -1.126 0.896 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -2.705 1.060 1.951 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.138 1.147 3.030 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.449 -1.233 1.173 0.00 0.00 +0.071 C ATOM 23 C LIG 1 0.154 -2.229 0.164 0.00 0.00 +0.041 C ATOM 24 C LIG 1 1.673 -2.254 0.262 0.00 0.00 +0.125 C ATOM 25 N LIG 1 2.224 -0.922 0.143 0.00 0.00 -0.327 N ATOM 26 C LIG 1 3.474 -0.570 -0.294 0.00 0.00 +0.072 A ATOM 27 C LIG 1 4.574 -1.302 -0.761 0.00 0.00 +0.074 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.811 2.421 0.039 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.165 3.050 -1.166 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.536 2.294 -2.213 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.139 4.439 -1.298 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.592 5.187 -2.782 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.752 5.233 -0.223 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.392 4.630 0.981 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.421 3.237 1.111 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 C LIG 1 6.865 -2.621 -1.705 0.00 0.00 +0.277 C ATOM 37 O LIG 1 6.865 -1.198 -1.606 0.00 0.00 -0.494 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 C LIG 1 6.935 1.679 -1.391 0.00 0.00 +0.340 C ATOM 39 O LIG 1 6.931 2.893 -1.252 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.010 1.032 -1.887 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.879 0.063 -1.937 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 2 38 BRANCH 19 42 ATOM 42 C LIG 1 -2.759 -1.783 1.883 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.660 -3.276 1.749 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.893 -4.136 1.883 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.233 -3.978 0.543 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 19 42 TORSDOF 6