REMARK Name = BDB003778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.783 -2.509 -0.500 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.551 -3.297 -1.087 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.157 -2.296 -0.562 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.759 -1.315 0.117 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -4.104 -1.145 0.015 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -4.691 -0.091 0.761 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -5.462 0.887 0.101 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -6.599 0.529 -0.633 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -7.141 -0.849 -0.669 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -6.318 -1.969 -0.836 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -7.002 -3.226 -1.140 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -8.373 -0.945 -0.660 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -7.360 1.512 -1.302 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -6.991 2.853 -1.264 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.865 3.225 -0.547 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.115 2.256 0.127 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -3.841 0.365 1.866 0.00 0.00 +0.151 C ATOM 18 C LIG 1 -4.888 -1.995 -0.764 0.00 0.00 +0.106 A ATOM 19 C LIG 1 -4.161 -2.983 -1.413 0.00 0.00 +0.144 A ATOM 20 N LIG 1 -2.825 -3.150 -1.339 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 24 ATOM 21 C LIG 1 2.514 -0.611 1.387 0.00 0.00 -0.022 A ATOM 22 C LIG 1 1.226 -0.055 1.522 0.00 0.00 +0.061 A ATOM 23 C LIG 1 0.134 -0.687 0.887 0.00 0.00 +0.036 A ATOM 24 C LIG 1 0.279 -1.849 0.125 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.565 -2.387 0.010 0.00 0.00 +0.023 A ATOM 26 C LIG 1 2.664 -1.781 0.625 0.00 0.00 +0.007 A BRANCH 22 27 ATOM 27 C LIG 1 0.976 1.200 2.324 0.00 0.00 +0.418 C ATOM 28 F LIG 1 -0.331 1.593 2.347 0.00 0.00 -0.166 F ATOM 29 F LIG 1 1.670 2.274 1.854 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.335 1.065 3.632 0.00 0.00 -0.166 F ENDBRANCH 22 27 BRANCH 21 31 ATOM 31 C LIG 1 3.750 -0.005 2.032 0.00 0.00 +0.120 C BRANCH 31 35 ATOM 32 N LIG 1 6.812 1.591 -0.560 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 5.397 1.936 -0.841 0.00 0.00 +0.100 C ATOM 34 C LIG 1 4.363 1.583 0.266 0.00 0.00 +0.100 C ATOM 35 N LIG 1 4.759 0.401 1.048 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 6.063 0.647 1.698 0.00 0.00 +0.100 C ATOM 37 C LIG 1 7.016 1.577 0.901 0.00 0.00 +0.100 C BRANCH 32 39 ATOM 38 C LIG 1 7.457 0.422 -2.649 0.00 0.00 +0.020 C ATOM 39 C LIG 1 7.190 0.297 -1.151 0.00 0.00 +0.081 C ENDBRANCH 32 39 ENDBRANCH 31 35 ENDBRANCH 21 31 ENDBRANCH 1 24 TORSDOF 6