REMARK Name = BDB019290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.232 -0.392 -0.836 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.353 0.495 -0.195 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.069 0.044 0.136 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.050 0.712 0.772 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.051 -0.143 0.830 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.319 0.107 1.381 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.178 0.871 0.347 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.592 0.289 0.552 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.525 0.571 -0.603 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.610 1.326 -0.149 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.624 1.747 -0.982 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.528 1.388 -2.327 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.446 0.630 -2.806 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.764 1.880 -3.422 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.503 1.556 1.215 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.165 2.068 1.780 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.431 0.214 -1.939 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.310 -1.161 0.795 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.351 0.980 1.741 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.026 1.008 2.919 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -2.129 -1.185 1.695 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.315 -2.484 1.546 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.476 -2.493 0.275 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.406 -1.346 0.274 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.691 -1.258 -0.187 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.540 -2.155 -0.843 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.823 -1.693 -1.165 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.057 2.389 0.342 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.051 3.070 -0.887 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.144 2.365 -2.027 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.958 4.461 -0.949 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.968 5.275 -2.467 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.867 5.205 0.224 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.871 4.551 1.454 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.966 3.156 1.514 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 6.605 -0.834 -1.132 0.00 0.00 -0.309 N ATOM 37 H LIG 1 6.423 -1.770 -0.795 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.595 0.102 -1.168 0.00 0.00 +0.244 C ATOM 39 O LIG 1 5.781 1.286 -1.420 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 7.992 -0.488 -1.411 0.00 0.00 +0.138 C BRANCH 40 42 ATOM 41 C LIG 1 10.296 -0.103 -0.484 0.00 0.00 +0.042 C ATOM 42 C LIG 1 8.806 -0.156 -0.140 0.00 0.00 +0.076 C ATOM 43 C LIG 1 8.380 1.162 0.512 0.00 0.00 +0.042 C BRANCH 42 44 ATOM 44 O LIG 1 8.630 -1.216 0.814 0.00 0.00 -0.388 OA ATOM 45 H LIG 1 7.718 -1.136 1.144 0.00 0.00 +0.210 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 46 ATOM 46 C LIG 1 -4.429 -1.949 1.335 0.00 0.00 +0.089 C BRANCH 46 47 ATOM 47 C LIG 1 -5.348 -2.402 0.238 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -4.853 -3.304 -0.868 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -5.801 -3.841 0.166 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 18 46 TORSDOF 7