REMARK Name = BDB020056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.276 -1.264 -0.245 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.946 -2.429 -0.628 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.242 -2.694 -0.158 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.852 -1.762 0.701 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.179 -0.604 1.121 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.880 -0.375 0.650 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.952 -3.909 -0.579 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.175 -5.014 0.264 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -3.860 -6.125 -0.159 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -4.309 -6.155 -1.430 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -4.125 -5.124 -2.326 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.442 -3.993 -1.893 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -2.664 -5.008 1.702 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.807 -6.205 2.345 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.339 -4.702 1.808 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.320 -4.102 2.489 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.380 0.325 -1.011 0.00 0.00 -0.304 N ATOM 18 H LIG 1 0.683 1.035 -0.843 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.085 -0.999 -0.777 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.850 -1.929 -0.997 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.732 0.774 -1.261 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.600 0.457 1.977 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.289 1.062 1.580 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.656 1.984 2.415 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.239 2.354 3.565 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.423 2.532 2.082 0.00 0.00 +0.039 A ATOM 27 C LIG 1 2.796 2.153 0.896 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.397 1.216 0.035 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.646 0.674 0.396 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 2.693 1.918 -2.244 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.544 1.640 -3.721 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.848 2.161 -3.186 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.836 0.385 2.063 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -3.018 1.672 1.421 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -2.106 2.736 1.443 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -1.017 2.878 2.111 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -0.877 2.074 2.722 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -2.636 3.661 0.540 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -2.092 4.984 0.354 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.834 3.191 0.028 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.058 1.976 0.546 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8