REMARK Name = BDB031813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.967 0.164 0.154 0.00 0.00 +0.154 A ATOM 2 C LIG 1 0.680 0.338 0.752 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.052 1.052 -0.185 0.00 0.00 +0.103 A ATOM 4 C LIG 1 -1.373 1.437 0.021 0.00 0.00 +0.152 A ATOM 5 C LIG 1 -2.024 1.083 1.215 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -1.282 0.374 2.177 0.00 0.00 +0.007 A ATOM 7 F LIG 1 -2.022 2.134 -0.923 0.00 0.00 -0.203 F ATOM 8 N LIG 1 0.794 1.247 -1.236 0.00 0.00 -0.272 N ATOM 9 H LIG 1 0.600 1.740 -2.101 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.055 -0.007 1.966 0.00 0.00 +0.014 A ATOM 11 N LIG 1 2.002 0.689 -1.075 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.459 1.490 1.462 0.00 0.00 +0.043 C ATOM 13 C LIG 1 -4.603 0.923 0.644 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.476 -0.084 -0.464 0.00 0.00 -0.008 A ATOM 15 C LIG 1 -5.397 0.268 -1.467 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -5.555 -0.440 -2.642 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.750 -1.565 -2.817 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -3.835 -1.940 -1.823 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -3.080 -3.030 -2.014 0.00 0.00 -0.205 F ATOM 20 N LIG 1 -6.105 1.405 -1.071 0.00 0.00 -0.284 N ATOM 21 H LIG 1 -6.833 1.859 -1.600 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 -3.691 -1.213 -0.641 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -5.705 1.847 0.178 0.00 0.00 +0.228 C ATOM 24 O LIG 1 -6.144 2.794 0.807 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 -4.456 0.534 2.087 0.00 0.00 +0.031 C ENDBRANCH 5 12 BRANCH 1 26 ATOM 26 N LIG 1 2.964 -0.519 0.763 0.00 0.00 -0.279 N ATOM 27 H LIG 1 2.792 -0.891 1.690 0.00 0.00 +0.155 HD BRANCH 26 31 ATOM 28 C LIG 1 6.722 2.247 -0.510 0.00 0.00 +0.088 C ATOM 29 C LIG 1 6.184 0.943 -0.009 0.00 0.00 +0.128 A ATOM 30 N LIG 1 4.849 0.833 0.125 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 4.358 -0.329 0.592 0.00 0.00 +0.170 A ATOM 32 C LIG 1 5.203 -1.385 0.913 0.00 0.00 +0.185 A ATOM 33 C LIG 1 6.555 -1.169 0.778 0.00 0.00 +0.162 A ATOM 34 N LIG 1 7.071 -0.015 0.320 0.00 0.00 -0.237 NA BRANCH 32 35 ATOM 35 O LIG 1 4.721 -2.576 1.372 0.00 0.00 -0.429 OA BRANCH 35 36 ATOM 36 C LIG 1 4.429 -3.417 0.258 0.00 0.00 +0.541 C ATOM 37 F LIG 1 5.596 -3.939 -0.195 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.696 -4.456 0.732 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 5