REMARK Name = BDB004947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.078 -0.443 -0.170 0.00 0.00 +0.103 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.545 -1.108 -1.349 0.00 0.00 +0.034 A ATOM 3 C LIG 1 0.442 -0.846 -0.520 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.861 -0.743 -1.041 0.00 0.00 -0.025 A ATOM 5 C LIG 1 -1.033 -0.870 -2.427 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.057 -1.118 -3.259 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.340 -1.239 -2.721 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.013 -1.529 -1.322 0.00 0.00 +0.248 C ATOM 9 N LIG 1 2.806 -1.215 -0.725 0.00 0.00 -0.281 N ATOM 10 H LIG 1 2.802 -1.125 0.283 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.204 -1.819 -2.496 0.00 0.00 -0.270 OA BRANCH 8 16 ATOM 12 C LIG 1 7.423 -1.611 1.297 0.00 0.00 +0.155 A ATOM 13 C LIG 1 7.279 -2.530 0.250 0.00 0.00 +0.165 A ATOM 14 F LIG 1 8.217 -3.467 0.046 0.00 0.00 -0.202 F ATOM 15 C LIG 1 6.177 -2.499 -0.599 0.00 0.00 +0.055 A ATOM 16 C LIG 1 5.182 -1.541 -0.400 0.00 0.00 +0.040 A ATOM 17 C LIG 1 5.318 -0.603 0.633 0.00 0.00 +0.017 A ATOM 18 C LIG 1 6.434 -0.642 1.480 0.00 0.00 +0.049 A BRANCH 12 20 ATOM 19 C LIG 1 8.769 -0.792 3.085 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.550 -1.751 2.059 0.00 0.00 -0.492 OA ENDBRANCH 12 20 ENDBRANCH 8 16 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -2.182 1.016 -0.015 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -1.280 1.461 -0.159 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.150 1.700 -0.779 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -3.266 3.102 -0.650 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -4.248 3.732 -1.440 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -4.370 5.134 -1.335 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -3.546 5.879 -0.469 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -2.596 5.249 0.316 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -5.038 3.001 -2.257 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -4.863 1.675 -2.277 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -2.460 3.871 0.229 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -3.962 0.992 -1.577 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -5.366 5.933 -2.117 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -5.421 7.155 -2.029 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -6.227 5.274 -2.943 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -6.175 4.265 -3.051 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -6.893 5.805 -3.484 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -2.047 -1.058 1.248 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -2.079 -2.593 1.218 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -1.903 -3.194 2.555 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -3.055 -2.943 3.426 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -1.695 -4.641 2.425 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10