REMARK Name = BDB010078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.769 -2.043 0.137 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.884 -1.021 -0.171 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.399 -1.503 -0.011 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.218 -2.824 0.356 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.216 -3.690 0.576 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.423 -3.141 0.383 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.694 -1.863 0.028 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.685 -0.995 -0.167 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.104 -3.140 0.450 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.032 -3.940 -1.626 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.314 -2.893 -0.828 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.917 -2.926 -0.711 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.231 -1.973 0.056 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.968 -1.004 0.747 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.360 -0.971 0.648 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.029 -1.910 -0.136 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.627 -4.025 0.581 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.797 -3.703 0.452 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.315 -5.292 0.938 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.182 -5.737 1.028 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.937 0.334 -0.509 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.333 0.944 0.034 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.340 0.781 -0.474 0.00 0.00 +0.076 C ATOM 24 C LIG 1 4.109 0.269 -1.702 0.00 0.00 +0.050 C ATOM 25 C LIG 1 5.141 1.274 -2.198 0.00 0.00 +0.161 C ATOM 26 O LIG 1 5.715 1.969 -1.097 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 4.790 2.838 -0.447 0.00 0.00 +0.161 C ATOM 28 C LIG 1 3.358 2.312 -0.448 0.00 0.00 +0.050 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.240 0.273 -0.743 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.091 1.444 0.207 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.031 2.735 -0.344 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.891 3.860 0.472 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.809 3.725 1.864 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.890 2.442 2.420 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.030 1.315 1.603 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -0.681 4.943 2.747 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.072 4.680 3.936 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.048 5.940 2.170 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.889 5.489 3.053 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8