REMARK Name = BDB019250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.303 -1.014 0.513 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.641 0.318 -0.103 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.394 0.252 -1.414 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.574 0.995 -1.309 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.454 1.146 -2.359 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.116 0.529 -3.563 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.929 -0.212 -3.696 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.172 0.679 -4.916 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.701 1.526 -0.034 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.481 2.071 0.306 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.053 -0.350 -2.615 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.637 1.156 0.784 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.556 1.399 1.978 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.255 0.982 -0.260 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.419 0.657 1.078 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.911 0.608 0.984 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.705 1.423 0.322 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.982 0.987 0.581 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.972 -0.126 1.420 0.00 0.00 +0.069 A ATOM 20 C LIG 1 5.139 -0.769 1.841 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.353 -0.245 1.379 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.391 0.874 0.532 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.203 1.501 0.125 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.641 -0.341 1.652 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.017 -1.405 2.406 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.741 -1.847 1.702 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.246 -0.682 1.522 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.229 2.428 -0.742 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.450 3.534 0.089 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.713 3.351 1.390 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.421 4.838 -0.415 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.713 6.184 0.621 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.168 5.064 -1.765 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.058 3.982 -2.611 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.028 2.679 -2.104 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.670 1.435 0.036 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.794 2.387 -0.712 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.746 0.773 0.500 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.501 1.252 0.098 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.456 -1.740 1.096 0.00 0.00 +0.092 C BRANCH 40 42 ATOM 41 C LIG 1 -3.988 -3.720 1.272 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -2.725 -3.185 0.562 0.00 0.00 -0.025 C ATOM 43 C LIG 1 -2.989 -3.195 -0.950 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -1.571 -4.150 0.861 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5