REMARK Name = BDB022496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.208 -0.201 -0.230 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.200 1.179 0.105 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.033 1.837 0.135 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.217 1.163 -0.184 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.210 -0.193 -0.543 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.022 -0.866 -0.558 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.428 1.819 0.369 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.500 2.812 1.463 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.309 4.278 1.006 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.116 4.641 -0.176 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.829 6.010 -0.600 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.836 3.686 -1.269 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.155 2.234 -0.857 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.462 -0.891 -0.878 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.634 -1.554 -2.100 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.652 -1.553 -3.016 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.820 -2.214 -2.416 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.874 -2.224 -1.504 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.744 -1.570 -0.272 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.537 -0.912 0.029 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.879 -1.576 0.731 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.383 -0.228 1.038 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.996 0.409 -0.150 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.015 1.489 0.240 0.00 0.00 +0.175 C ATOM 25 O LIG 1 9.137 0.954 0.957 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.809 -0.209 1.729 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.337 -0.247 2.168 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.793 -2.141 -0.458 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -2.466 -0.840 -0.155 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.191 -0.197 0.151 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -2.054 -2.993 -0.935 0.00 0.00 -0.270 OA BRANCH 28 39 ATOM 32 C LIG 1 -6.815 -4.837 -1.733 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -6.164 -3.816 -0.852 0.00 0.00 -0.014 A ATOM 34 C LIG 1 -6.870 -3.248 0.213 0.00 0.00 +0.129 A ATOM 35 F LIG 1 -8.148 -3.607 0.416 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.278 -2.322 1.078 0.00 0.00 -0.014 A ATOM 37 C LIG 1 -7.074 -1.742 2.209 0.00 0.00 +0.047 C ATOM 38 C LIG 1 -4.944 -1.950 0.864 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -4.218 -2.504 -0.202 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -4.825 -3.449 -1.043 0.00 0.00 +0.019 A ENDBRANCH 28 39 ENDBRANCH 1 29 TORSDOF 6