REMARK Name = BDB019246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.200 -0.408 0.565 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 0.633 -1.758 0.379 0.00 0.00 +0.134 C ATOM 3 C LIG 1 1.289 -2.627 -0.675 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.854 -3.751 -0.065 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.515 -4.732 -0.772 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.603 -4.566 -2.154 0.00 0.00 +0.043 A ATOM 7 C LIG 1 2.040 -3.447 -2.791 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 3.418 -5.753 -3.099 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.650 -3.712 1.306 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.969 -4.400 1.973 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 1.375 -2.464 -2.049 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.946 -2.575 1.688 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.662 -2.284 2.841 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.887 -1.543 0.149 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.130 -0.155 0.777 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.359 0.515 0.252 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.606 0.178 0.504 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.382 1.065 -0.200 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -3.592 1.974 -0.899 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -4.129 2.993 -1.691 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -5.526 3.068 -1.766 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -6.343 2.161 -1.075 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -5.778 1.150 -0.284 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -2.310 1.598 -0.592 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -1.085 2.230 -1.031 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.104 1.276 -0.956 0.00 0.00 +0.041 C ATOM 27 C LIG 1 0.166 0.611 0.430 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -1.797 -2.687 0.567 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.083 -3.705 -0.357 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.555 -3.633 -1.589 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.901 -4.785 -0.021 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -3.228 -6.026 -1.170 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -3.454 -4.869 1.253 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -3.184 -3.869 2.186 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.362 -2.789 1.847 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -7.823 2.232 -1.148 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -8.605 1.493 -0.579 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -8.261 3.232 -1.934 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -9.236 3.152 -1.884 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 2.574 -0.136 0.196 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.323 3.208 0.870 0.00 0.00 -0.022 A ATOM 42 C LIG 1 3.761 2.107 0.204 0.00 0.00 +0.010 A ATOM 43 C LIG 1 3.160 1.060 0.920 0.00 0.00 -0.033 A ATOM 44 C LIG 1 3.140 1.121 2.322 0.00 0.00 +0.005 A ATOM 45 C LIG 1 3.684 2.215 2.992 0.00 0.00 +0.001 A ATOM 46 C LIG 1 4.266 3.256 2.270 0.00 0.00 +0.006 A BRANCH 41 47 ATOM 47 C LIG 1 4.943 4.341 0.088 0.00 0.00 +0.194 C BRANCH 47 49 ATOM 48 C LIG 1 7.265 3.924 0.335 0.00 0.00 +0.194 C ATOM 49 O LIG 1 6.178 4.783 0.654 0.00 0.00 -0.378 OA ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7