REMARK Name = BDB055239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 -3.591 -0.177 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.531 -2.783 0.281 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.411 -2.291 1.165 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.457 -2.263 -0.598 0.00 0.00 +0.227 C ATOM 5 O LIG 1 2.514 -2.560 -1.787 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 3.399 -1.260 0.033 0.00 0.00 +0.184 C BRANCH 6 7 ATOM 7 C LIG 1 2.634 0.006 0.383 0.00 0.00 +0.185 C ATOM 8 O LIG 1 1.859 -0.027 1.355 0.00 0.00 -0.293 OA BRANCH 7 9 ATOM 9 C LIG 1 2.752 1.230 -0.520 0.00 0.00 +0.304 C BRANCH 9 10 ATOM 10 O LIG 1 1.971 2.297 0.017 0.00 0.00 -0.484 OA BRANCH 10 11 ATOM 11 C LIG 1 2.266 3.548 -0.457 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.888 4.602 0.373 0.00 0.00 +0.045 A ATOM 13 C LIG 1 2.129 5.926 0.001 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.754 6.201 -1.211 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.129 5.153 -2.050 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.883 3.827 -1.680 0.00 0.00 +0.045 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 4.641 -1.036 -0.829 0.00 0.00 +0.242 C BRANCH 17 18 ATOM 18 O LIG 1 4.302 -0.551 -2.127 0.00 0.00 -0.379 OA ATOM 19 H LIG 1 3.950 -1.327 -2.625 0.00 0.00 +0.211 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.504 -2.300 -0.896 0.00 0.00 +0.335 C ATOM 21 O LIG 1 5.865 -2.878 -1.907 0.00 0.00 -0.248 OA BRANCH 20 22 ATOM 22 O LIG 1 5.890 -2.741 0.318 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 6.448 -3.525 0.118 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -0.710 -2.653 -0.776 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 O LIG 1 -1.631 -3.401 -1.573 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.411 -3.622 -1.040 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -1.448 -1.810 0.280 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 -1.707 -0.341 -0.135 0.00 0.00 +0.080 C BRANCH 28 31 ATOM 29 N LIG 1 -1.805 1.794 1.054 0.00 0.00 -0.315 N ATOM 30 H LIG 1 -1.050 2.055 0.433 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -2.111 0.448 1.119 0.00 0.00 +0.216 C ATOM 32 O LIG 1 -2.691 -0.065 2.072 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 -2.041 2.647 2.204 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 C LIG 1 -1.820 4.130 1.877 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -1.485 4.895 3.164 0.00 0.00 +0.009 C BRANCH 34 37 ATOM 36 C LIG 1 -3.398 4.199 -0.161 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -3.030 4.796 1.189 0.00 0.00 +0.001 C ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 38 ATOM 38 C LIG 1 -2.756 -0.067 -1.246 0.00 0.00 -0.005 C ATOM 39 C LIG 1 -4.056 -0.853 -1.072 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -2.197 -0.266 -2.655 0.00 0.00 +0.008 C ENDBRANCH 28 38 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 -0.053 -4.505 0.990 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -1.163 -5.535 0.714 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -0.808 -6.492 -0.423 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -1.444 -6.338 1.991 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21