REMARK Name = BDB029969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.725 1.579 -0.247 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.917 1.833 0.737 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.119 0.986 -0.102 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.031 1.165 -0.937 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.914 0.595 -1.779 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.114 1.395 1.058 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.571 -0.560 -0.254 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.419 0.103 0.196 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.304 0.271 -0.645 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.350 -0.232 -1.944 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.295 -0.090 -2.764 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.490 -0.891 -2.403 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.549 -1.511 -4.009 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.593 -1.054 -1.566 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.755 -0.600 3.558 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.137 -0.765 2.267 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.874 -0.376 1.917 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.737 -0.747 0.595 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.894 -1.349 0.151 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.714 -1.344 1.177 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.478 0.363 -0.285 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.274 -0.396 -1.500 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.474 -0.262 1.018 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.943 1.372 -0.453 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -3.200 0.533 -0.638 0.00 0.00 +0.030 C ATOM 26 C LIG 1 -4.428 1.398 -0.918 0.00 0.00 +0.114 C ATOM 27 N LIG 1 -5.551 0.618 -0.434 0.00 0.00 -0.285 N ATOM 28 C LIG 1 -6.830 0.917 -0.835 0.00 0.00 +0.302 C ATOM 29 N LIG 1 -7.790 0.054 -0.379 0.00 0.00 -0.297 N ATOM 30 H LIG 1 -7.622 -0.333 0.538 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -7.087 1.867 -1.569 0.00 0.00 -0.253 OA ATOM 32 C LIG 1 -5.105 -0.532 0.336 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -3.632 -0.257 0.601 0.00 0.00 +0.026 C BRANCH 29 34 ATOM 34 C LIG 1 -9.192 0.322 -0.644 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -10.056 -0.876 -0.263 0.00 0.00 +0.174 C BRANCH 35 36 ATOM 36 O LIG 1 -9.890 -1.164 1.126 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 -10.474 -1.917 1.326 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9