REMARK Name = BDB037501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.738 -1.806 1.729 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.590 -2.038 0.963 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.333 -1.477 -0.272 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.799 -2.169 -0.783 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.209 -3.094 0.105 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.185 -0.412 -0.865 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.595 -0.468 -0.245 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.544 -2.788 1.253 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.627 -0.825 1.265 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.487 -0.322 2.002 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.405 0.881 -0.649 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.110 1.548 -1.776 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.823 2.740 -1.642 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.035 3.273 -0.379 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.726 4.414 -0.246 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.541 2.639 0.749 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.183 1.451 0.617 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.179 -3.074 2.495 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.000 -2.243 3.607 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.671 -2.525 4.801 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.535 -3.618 4.883 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.739 -4.432 3.771 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.075 -4.152 2.573 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.423 -2.005 -2.116 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.807 -2.215 -2.269 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.330 -2.189 -3.632 0.00 0.00 +0.133 C ATOM 27 O LIG 1 0.722 -1.679 -3.075 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.770 -2.179 -1.135 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 5.141 -2.648 -1.468 0.00 0.00 +0.085 C ATOM 30 N LIG 1 6.218 -2.997 -1.725 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.841 -0.797 -0.434 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 4.381 0.335 -1.327 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 4.378 1.649 -0.654 0.00 0.00 -0.308 NA ATOM 34 C LIG 1 4.705 2.701 -1.623 0.00 0.00 +0.104 C ATOM 35 C LIG 1 5.319 1.713 0.473 0.00 0.00 +0.104 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 36 ATOM 36 N LIG 1 -3.400 0.740 -0.444 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -3.699 1.220 0.396 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.808 1.148 -1.689 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -3.477 0.575 -2.721 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.679 2.353 -1.740 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -5.564 2.681 -0.705 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -6.378 3.828 -0.800 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -6.277 4.643 -1.938 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -5.407 4.310 -2.975 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -4.615 3.163 -2.882 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -7.328 4.181 0.316 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.705 4.825 1.343 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -7.923 3.084 0.871 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.346 4.996 -0.081 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -3.399 -3.353 2.742 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -2.121 -2.537 2.938 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 12