REMARK Name = BDB019299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.146 -0.739 -0.345 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.118 -0.056 0.323 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.806 -0.531 0.191 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.646 -0.037 0.735 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.686 -0.831 0.311 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.774 -0.704 0.608 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.434 0.481 -0.126 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.933 0.079 -0.142 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.691 0.630 -1.333 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.735 1.444 -0.882 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.594 2.099 -1.739 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.382 1.922 -3.107 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.340 1.109 -3.583 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.418 2.712 -4.233 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.760 1.480 0.502 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.421 1.987 1.071 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.483 0.454 -2.692 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.954 -1.389 0.035 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.745 0.704 1.054 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.561 0.547 2.252 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.596 -1.915 0.113 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.061 -2.489 -1.211 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.403 -2.894 -1.058 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.197 -1.831 -0.480 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.553 -1.663 -0.580 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.562 -2.374 -1.237 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.867 -1.888 -1.100 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.117 1.886 0.357 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.085 2.938 -0.572 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.324 2.671 -1.867 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.812 4.249 -0.180 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.785 5.523 -1.339 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.562 4.537 1.159 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.589 3.508 2.098 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.865 2.195 1.702 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 6.764 1.069 -0.164 0.00 0.00 -0.310 N ATOM 37 H LIG 1 5.973 1.697 -0.131 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 6.560 -0.290 -0.252 0.00 0.00 +0.244 C ATOM 39 O LIG 1 7.465 -1.116 -0.285 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 8.076 1.637 0.088 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 8.159 2.318 1.467 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 N LIG 1 7.617 1.497 2.552 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 7.957 0.538 2.453 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 7.955 1.841 3.448 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 45 ATOM 45 C LIG 1 -4.031 -2.171 -0.530 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 -4.180 -3.469 0.212 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -5.548 -4.001 0.563 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -4.647 -3.480 1.647 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 18 45 TORSDOF 7