REMARK Name = BDB010047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.548 -0.798 -1.133 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.452 -0.580 -0.310 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.323 -1.010 -0.977 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.809 -1.502 -2.175 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.050 -2.063 -3.126 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.244 -2.120 -2.781 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.806 -1.668 -1.637 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.039 -1.077 -0.701 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.161 -1.361 -2.263 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.222 -2.487 -0.723 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -6.232 -1.371 -0.574 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.883 -1.573 -0.899 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.949 -0.532 -0.794 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.391 0.736 -0.400 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.735 0.951 -0.087 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.650 -0.098 -0.173 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.198 -2.741 -3.767 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.407 -2.859 -3.639 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 1.596 -3.194 -4.891 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.329 -3.563 -5.424 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.607 -0.581 0.465 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.172 0.274 0.789 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.068 -0.566 0.572 0.00 0.00 +0.075 C ATOM 24 C LIG 1 3.745 0.557 -0.266 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.925 1.846 -0.403 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.144 0.922 0.283 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.785 -0.221 1.057 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.946 -0.606 2.276 0.00 0.00 +0.002 C ATOM 29 C LIG 1 3.441 -0.433 2.055 0.00 0.00 +0.022 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 -1.506 -0.151 1.083 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.024 1.266 1.323 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.949 2.245 0.319 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.491 3.534 0.610 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -0.111 3.859 1.909 0.00 0.00 +0.018 A ATOM 35 BR LIG 1 0.517 5.597 2.297 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 -0.191 2.909 2.923 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -0.650 1.622 2.631 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7