REMARK Name = BDB038550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.974 -0.591 -1.066 0.00 0.00 -0.015 A ATOM 2 C LIG 1 -0.647 -0.163 -0.861 0.00 0.00 +0.032 A ATOM 3 C LIG 1 0.361 -1.042 -0.436 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.006 -2.380 -0.207 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.299 -2.830 -0.425 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.279 -1.942 -0.859 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.698 -0.604 -0.231 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.225 0.646 -0.573 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.732 1.595 -1.151 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.622 0.659 -0.124 0.00 0.00 +0.044 A ATOM 11 C LIG 1 4.547 1.682 -0.216 0.00 0.00 +0.028 A ATOM 12 C LIG 1 5.818 1.433 0.292 0.00 0.00 +0.019 A ATOM 13 C LIG 1 6.140 0.191 0.873 0.00 0.00 +0.028 A ATOM 14 C LIG 1 5.185 -0.840 0.956 0.00 0.00 +0.061 A ATOM 15 BR LIG 1 7.139 2.783 0.203 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 3.917 -0.576 0.444 0.00 0.00 -0.006 A ATOM 17 C LIG 1 2.709 -1.455 0.381 0.00 0.00 +0.150 C BRANCH 14 18 ATOM 18 C LIG 1 5.510 -2.172 1.573 0.00 0.00 +0.418 C ATOM 19 F LIG 1 4.733 -2.437 2.659 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.298 -3.202 0.708 0.00 0.00 -0.166 F ATOM 21 F LIG 1 6.798 -2.288 1.990 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 23 ATOM 22 C LIG 1 -3.437 1.464 -0.728 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -3.017 0.357 -1.504 0.00 0.00 -0.007 A ATOM 24 C LIG 1 -3.608 0.168 -2.771 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -4.572 1.048 -3.265 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.963 2.144 -2.506 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.396 2.352 -1.250 0.00 0.00 +0.012 A BRANCH 22 30 ATOM 28 C LIG 1 -3.784 -0.259 1.881 0.00 0.00 +0.152 C ATOM 29 N LIG 1 -3.062 0.975 1.730 0.00 0.00 -0.317 N ATOM 30 C LIG 1 -2.917 1.754 0.609 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -2.286 2.861 0.965 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -1.973 2.780 2.301 0.00 0.00 -0.138 NA ATOM 33 C LIG 1 -2.443 1.640 2.745 0.00 0.00 +0.225 A ENDBRANCH 22 30 ENDBRANCH 1 23 TORSDOF 4