REMARK Name = BDB022341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.068 -1.152 -0.554 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.210 -1.939 -1.485 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.605 -3.232 -1.885 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.780 -3.963 -2.756 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.580 -3.428 -3.233 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.174 -2.149 -2.862 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -3.839 -3.772 -1.413 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -4.260 -5.103 -1.820 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -4.678 -3.050 -0.584 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -5.762 -3.451 -0.164 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.002 -1.419 -2.000 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.226 -1.706 -0.171 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.633 0.100 -0.144 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -1.624 0.251 -0.186 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -4.299 1.853 0.243 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -3.220 0.981 0.880 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -2.145 1.881 1.505 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -2.388 2.406 2.725 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -1.423 3.189 3.243 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -0.241 3.469 2.599 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -0.088 2.893 1.361 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -1.013 2.100 0.792 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 1.063 -1.666 -3.330 0.00 0.00 -0.313 N ATOM 24 H LIG 1 1.199 -1.833 -4.325 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 1.903 -0.653 -2.812 0.00 0.00 +0.055 A ATOM 26 C LIG 1 2.629 0.188 -3.665 0.00 0.00 +0.080 A ATOM 27 CL LIG 1 2.555 0.016 -5.380 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 3.420 1.184 -3.111 0.00 0.00 +0.135 A ATOM 29 N LIG 1 3.548 1.399 -1.780 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 2.856 0.567 -0.955 0.00 0.00 +0.156 A ATOM 31 C LIG 1 2.035 -0.455 -1.431 0.00 0.00 +0.073 A BRANCH 30 32 ATOM 32 N LIG 1 2.981 0.754 0.456 0.00 0.00 -0.222 N ATOM 33 N LIG 1 2.335 -0.033 1.358 0.00 0.00 -0.173 NA ATOM 34 C LIG 1 2.690 0.459 2.545 0.00 0.00 +0.138 A ATOM 35 C LIG 1 3.564 1.561 2.446 0.00 0.00 -0.007 A ATOM 36 C LIG 1 3.729 1.726 1.087 0.00 0.00 +0.120 A BRANCH 35 37 ATOM 37 C LIG 1 4.166 2.358 3.556 0.00 0.00 +0.066 C BRANCH 37 38 ATOM 38 C LIG 1 5.644 2.042 3.785 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 O LIG 1 6.446 2.690 2.802 0.00 0.00 -0.395 OA ATOM 40 H LIG 1 7.359 2.377 2.925 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9