REMARK Name = BDB007021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.399 0.899 0.454 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.070 -0.288 0.206 0.00 0.00 -0.268 N ATOM 3 C LIG 1 -2.413 -0.548 0.527 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.772 -1.841 0.165 0.00 0.00 +0.070 A ATOM 5 N LIG 1 -3.997 -2.379 0.329 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 -4.915 -1.557 0.894 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -4.661 -0.238 1.288 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -1.615 -2.576 -0.482 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.939 -2.906 -1.943 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -1.261 -3.845 0.299 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -3.364 0.271 1.101 0.00 0.00 +0.036 A ATOM 12 C LIG 1 -0.490 -1.516 -0.379 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.902 1.880 1.011 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 -5.775 0.616 1.860 0.00 0.00 +0.300 C ATOM 15 F LIG 1 -6.701 -0.167 2.505 0.00 0.00 -0.195 F ATOM 16 F LIG 1 -5.296 1.433 2.851 0.00 0.00 -0.195 F BRANCH 14 17 ATOM 17 C LIG 1 -6.441 1.438 0.762 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -7.534 0.927 0.040 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -8.123 1.676 -0.981 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.629 2.942 -1.291 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.545 3.461 -0.585 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.952 2.714 0.434 0.00 0.00 +0.010 A ENDBRANCH 14 17 ENDBRANCH 7 14 BRANCH 1 23 ATOM 23 C LIG 1 1.063 0.978 -0.017 0.00 0.00 +0.181 C BRANCH 23 30 ATOM 24 C LIG 1 3.346 1.676 3.941 0.00 0.00 +0.025 C ATOM 25 C LIG 1 2.589 1.794 2.617 0.00 0.00 +0.065 C ATOM 26 N LIG 1 3.468 2.415 1.609 0.00 0.00 -0.311 NA ATOM 27 H LIG 1 2.892 3.026 1.030 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 4.142 1.448 0.726 0.00 0.00 +0.101 C ATOM 29 C LIG 1 3.380 0.142 0.343 0.00 0.00 +0.085 C ATOM 30 N LIG 1 1.954 0.116 0.785 0.00 0.00 -0.287 NA ATOM 31 C LIG 1 1.943 0.438 2.227 0.00 0.00 +0.103 C BRANCH 29 32 ATOM 32 C LIG 1 3.567 -0.266 -1.152 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 4.883 -0.829 -1.491 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 5.969 0.152 -1.611 0.00 0.00 +0.121 C ATOM 35 C LIG 1 7.021 -0.526 -2.490 0.00 0.00 +0.181 C ATOM 36 F LIG 1 7.339 0.301 -3.526 0.00 0.00 -0.244 F ATOM 37 C LIG 1 6.342 -1.766 -3.039 0.00 0.00 +0.053 C ATOM 38 C LIG 1 4.862 -1.502 -2.797 0.00 0.00 +0.087 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 6