REMARK Name = BDB004721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.698 -2.334 -0.834 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.529 -1.640 -1.419 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -1.269 -0.763 -0.600 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.376 -0.055 -1.088 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.753 -0.231 -2.417 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -2.030 -1.091 -3.246 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.924 -1.785 -2.755 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.047 0.793 -0.181 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -2.658 0.819 0.752 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.102 1.644 -0.455 0.00 0.00 +0.248 C ATOM 11 O LIG 1 -4.602 1.873 -1.549 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.642 2.379 0.724 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.707 1.789 1.992 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -5.229 2.519 3.057 0.00 0.00 +0.159 A ATOM 15 F LIG 1 -5.285 1.952 4.269 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -5.691 3.818 2.870 0.00 0.00 +0.158 A ATOM 17 F LIG 1 -6.188 4.511 3.904 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.646 4.407 1.612 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -5.126 3.684 0.535 0.00 0.00 +0.016 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 1.843 -1.412 -0.946 0.00 0.00 -0.320 N ATOM 21 H LIG 1 1.692 -0.754 -1.707 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 2.264 -0.714 0.200 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.345 0.191 0.100 0.00 0.00 +0.041 A ATOM 24 C LIG 1 3.721 0.862 1.281 0.00 0.00 +0.088 A ATOM 25 C LIG 1 4.786 1.784 1.198 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.461 2.017 -0.016 0.00 0.00 +0.015 A ATOM 27 C LIG 1 5.097 1.339 -1.167 0.00 0.00 +0.002 A ATOM 28 N LIG 1 3.075 0.612 2.442 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 2.090 -0.291 2.430 0.00 0.00 +0.223 A ATOM 30 C LIG 1 4.048 0.432 -1.108 0.00 0.00 +0.013 A ATOM 31 N LIG 1 1.652 -0.963 1.367 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 5.283 2.573 2.370 0.00 0.00 +0.244 C ATOM 33 O LIG 1 6.224 3.353 2.267 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 4.665 2.411 3.574 0.00 0.00 -0.325 N ATOM 35 H LIG 1 5.014 2.917 4.375 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 3.909 1.742 3.686 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 1.113 -3.684 -1.510 0.00 0.00 +0.107 C BRANCH 37 39 ATOM 38 C LIG 1 0.555 -5.967 -2.067 0.00 0.00 +0.101 C ATOM 39 N LIG 1 0.074 -4.727 -1.473 0.00 0.00 -0.317 NA ATOM 40 H LIG 1 -0.199 -4.900 -0.505 0.00 0.00 +0.122 HD ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 8