REMARK Name = BDB016621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.652 -3.121 -2.443 0.00 0.00 +0.054 C ATOM 2 C LIG 1 0.980 -1.867 -1.641 0.00 0.00 +0.191 C ATOM 3 C LIG 1 0.120 -1.705 -0.352 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -1.292 -1.434 -0.671 0.00 0.00 -0.276 NA ATOM 5 C LIG 1 -1.684 -0.115 -0.124 0.00 0.00 +0.135 C ATOM 6 C LIG 1 -2.746 0.563 -0.958 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.866 0.822 -0.164 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -4.998 1.438 -0.652 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.990 1.801 -2.000 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.877 1.544 -2.819 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -6.374 2.573 -2.675 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.654 0.373 1.130 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -4.308 0.445 1.896 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -2.740 0.916 -2.298 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.340 0.650 -0.028 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.393 -0.199 1.273 0.00 0.00 +0.243 C ATOM 17 O LIG 1 -1.945 -0.659 2.313 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 0.602 -0.471 0.453 0.00 0.00 +0.142 C ATOM 19 N LIG 1 2.011 -0.213 0.263 0.00 0.00 -0.227 N ATOM 20 C LIG 1 2.827 -0.948 -0.554 0.00 0.00 +0.222 A ATOM 21 C LIG 1 4.078 -0.443 -0.327 0.00 0.00 +0.063 A ATOM 22 C LIG 1 3.937 0.616 0.644 0.00 0.00 +0.097 A ATOM 23 C LIG 1 5.052 1.345 1.084 0.00 0.00 +0.045 A ATOM 24 C LIG 1 6.270 0.933 0.490 0.00 0.00 +0.061 A ATOM 25 C LIG 1 6.357 -0.133 -0.474 0.00 0.00 +0.016 A ATOM 26 C LIG 1 5.251 -0.879 -0.931 0.00 0.00 +0.016 A ATOM 27 N LIG 1 2.645 0.725 0.996 0.00 0.00 -0.168 NA ATOM 28 O LIG 1 2.380 -1.942 -1.320 0.00 0.00 -0.471 OA ENDROOT BRANCH 15 29 ATOM 29 C LIG 1 -0.375 1.954 0.755 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.620 3.154 0.069 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.794 3.119 -1.263 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.685 4.378 0.737 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.998 5.834 -0.128 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.500 4.427 2.115 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.250 3.249 2.817 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.188 2.024 2.144 0.00 0.00 +0.007 A ENDBRANCH 15 29 BRANCH 24 37 ATOM 37 C LIG 1 7.543 1.609 0.854 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.644 1.342 0.410 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.376 2.589 1.758 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.281 2.939 1.898 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 BRANCH 4 41 ATOM 41 C LIG 1 -2.231 -2.544 -0.649 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.490 -3.179 0.682 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.858 -3.117 1.320 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.363 -4.411 0.748 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 5