REMARK Name = BDB007362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.085 -0.933 -1.102 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.957 0.383 -0.280 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -2.357 1.065 -0.402 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.878 1.871 0.781 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.920 3.226 0.447 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.348 4.210 1.315 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.772 3.802 2.580 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.770 2.442 2.925 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -4.200 2.048 4.134 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -4.320 4.986 3.705 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -2.522 3.401 -0.863 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -2.495 4.275 -1.368 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.334 1.466 2.027 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.216 2.193 -1.476 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -1.857 2.099 -2.637 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.297 -0.084 -0.812 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -2.454 -0.918 -1.657 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -2.805 -1.848 -1.861 0.00 0.00 +0.123 HD ENDROOT BRANCH 1 24 ATOM 19 C LIG 1 5.122 -1.089 -1.307 0.00 0.00 +0.217 C ATOM 20 N LIG 1 4.046 -1.937 -1.551 0.00 0.00 -0.298 N ATOM 21 C LIG 1 3.503 -1.998 -2.909 0.00 0.00 +0.126 C ATOM 22 C LIG 1 2.276 -1.083 -3.031 0.00 0.00 +0.127 C ATOM 23 N LIG 1 1.282 -1.310 -1.959 0.00 0.00 -0.297 N ATOM 24 C LIG 1 -0.052 -1.034 -2.266 0.00 0.00 +0.233 C ATOM 25 O LIG 1 -0.400 -0.912 -3.444 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 1.830 -1.438 -0.599 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.072 -2.344 -0.539 0.00 0.00 +0.126 C ATOM 28 O LIG 1 5.713 -0.510 -2.219 0.00 0.00 -0.276 OA BRANCH 19 29 ATOM 29 C LIG 1 5.549 -0.930 0.143 0.00 0.00 +0.111 C BRANCH 29 30 ATOM 30 C LIG 1 6.770 -0.016 0.272 0.00 0.00 +0.093 C BRANCH 30 32 ATOM 31 C LIG 1 7.762 -0.961 2.288 0.00 0.00 +0.104 C ATOM 32 N LIG 1 7.149 0.223 1.681 0.00 0.00 -0.308 NA ATOM 33 C LIG 1 8.086 1.349 1.756 0.00 0.00 +0.104 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 19 29 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 -0.467 0.192 1.153 0.00 0.00 -0.040 A ATOM 35 C LIG 1 0.419 1.141 1.695 0.00 0.00 +0.024 A ATOM 36 C LIG 1 0.883 1.016 3.004 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 1.968 2.189 3.640 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 0.473 -0.050 3.798 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -0.412 -0.994 3.281 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -0.882 -0.873 1.971 0.00 0.00 +0.004 A ENDBRANCH 2 34 BRANCH 16 41 ATOM 41 C LIG 1 -4.587 0.365 -1.531 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -5.798 -0.613 -1.511 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -5.459 -1.993 -2.092 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -6.921 0.010 -2.367 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -6.330 -0.787 -0.076 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7