REMARK Name = BDB056318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.595 -1.470 -1.000 0.00 0.00 +0.160 C ATOM 2 C LIG 1 0.844 -1.197 0.322 0.00 0.00 +0.240 C ATOM 3 O LIG 1 1.482 -0.953 1.353 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.556 -1.248 0.280 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.262 -1.919 -0.777 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.777 -3.117 -1.347 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.492 -3.737 -2.387 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -2.675 -3.183 -2.867 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.151 -2.000 -2.318 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.484 -3.770 -0.849 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -2.449 -1.374 -1.286 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.725 -2.975 -1.239 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.096 0.473 -1.225 0.00 0.00 +0.231 C ATOM 14 N LIG 1 2.926 -0.864 -0.912 0.00 0.00 -0.303 N ATOM 15 H LIG 1 3.506 -1.210 -0.157 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.212 1.157 -1.738 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.484 1.042 -0.827 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 4.843 2.108 -1.779 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 4.080 2.787 -1.822 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 6.110 2.757 -1.501 0.00 0.00 +0.101 C ENDBRANCH 17 18 BRANCH 17 22 ATOM 21 C LIG 1 3.539 2.589 1.011 0.00 0.00 +0.006 C ATOM 22 C LIG 1 4.469 1.433 0.664 0.00 0.00 +0.025 C ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 23 ATOM 23 C LIG 1 -1.269 -1.026 1.556 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 -2.399 -0.005 1.561 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.148 1.386 1.339 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -3.243 2.288 1.346 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -3.041 3.660 1.117 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.764 4.158 0.881 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -0.674 3.303 0.877 0.00 0.00 +0.016 A ATOM 30 BR LIG 1 -1.515 6.006 0.572 0.00 0.00 -0.050 Br ATOM 31 C LIG 1 -4.536 1.814 1.586 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.774 0.462 1.820 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -0.865 1.938 1.109 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -3.721 -0.451 1.804 0.00 0.00 +0.125 A BRANCH 34 35 ATOM 35 O LIG 1 -3.882 -1.795 2.028 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 -5.200 -2.322 1.938 0.00 0.00 +0.277 C ENDBRANCH 34 35 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 7