REMARK Name = BDB007328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.723 1.172 -1.126 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.460 0.672 0.320 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.649 -0.128 0.846 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.124 0.467 2.016 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.197 -0.025 2.731 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.825 -1.167 2.230 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.375 -1.766 1.042 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.987 -2.857 0.559 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.166 -1.829 3.085 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.369 1.585 2.319 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.482 2.172 3.133 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.289 -1.247 0.335 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.342 1.773 1.406 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.482 2.633 1.505 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.121 -0.070 0.181 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -1.190 -0.692 -1.222 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -2.250 0.043 -1.969 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.822 0.388 -2.835 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.715 -0.985 1.327 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.120 -0.470 2.336 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.534 -1.273 3.400 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.564 -0.620 4.612 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.123 -2.599 3.482 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.711 -3.122 2.496 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.127 -2.322 1.427 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 0.167 -0.562 -1.943 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.175 -1.320 -1.385 0.00 0.00 -0.314 N ATOM 28 H LIG 1 0.989 -1.836 -0.533 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.325 0.158 -2.926 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.558 -1.185 -1.795 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 3.235 -0.035 -1.049 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 4.757 0.015 -1.209 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 O LIG 1 5.074 0.285 -2.581 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 4.915 -0.516 -3.107 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.547 -1.233 -0.736 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 N LIG 1 5.507 -1.664 0.656 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 4.390 -2.495 1.071 0.00 0.00 +0.084 C ATOM 38 C LIG 1 4.631 -2.633 2.567 0.00 0.00 +0.017 C ATOM 39 C LIG 1 5.395 -1.373 2.966 0.00 0.00 +0.017 C ATOM 40 C LIG 1 5.652 -0.624 1.664 0.00 0.00 +0.084 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 41 ATOM 41 C LIG 1 -2.049 2.510 -1.525 0.00 0.00 +0.026 C BRANCH 41 43 ATOM 42 C LIG 1 -4.048 3.670 -2.608 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.576 3.253 -2.794 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -1.734 4.537 -2.965 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.454 2.434 -4.086 0.00 0.00 +0.010 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 10