REMARK Name = BDB003340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.489 0.540 1.445 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -1.085 0.602 1.288 0.00 0.00 +0.039 A ATOM 3 C LIG 1 -0.310 1.588 1.922 0.00 0.00 -0.025 A ATOM 4 C LIG 1 1.081 1.638 1.722 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.742 0.685 0.932 0.00 0.00 -0.006 A ATOM 6 C LIG 1 1.000 -0.358 0.358 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -0.954 2.632 2.794 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.277 2.123 3.338 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.400 -0.376 0.546 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -3.139 1.637 2.183 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.375 -1.300 0.324 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -4.450 -0.729 1.122 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.436 -0.031 0.540 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -3.332 0.158 -0.867 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -4.327 -0.465 -1.652 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.285 -0.318 -3.047 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -3.282 0.436 -3.639 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.352 1.026 -2.812 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -2.365 0.903 -1.469 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 -5.351 -1.205 -1.055 0.00 0.00 +0.043 A BRANCH 11 24 ATOM 21 C LIG 1 -7.724 -4.152 1.124 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -6.782 -3.287 0.458 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -6.105 -3.718 -0.159 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -6.471 -2.052 1.008 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -7.039 -1.588 1.989 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 3.174 0.826 0.761 0.00 0.00 +0.020 A ATOM 27 C LIG 1 3.817 0.923 -0.453 0.00 0.00 +0.117 A ATOM 28 N LIG 1 5.151 1.036 -0.171 0.00 0.00 -0.265 N ATOM 29 N LIG 1 5.409 1.136 1.147 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 4.207 0.984 1.712 0.00 0.00 +0.142 A BRANCH 28 31 ATOM 31 C LIG 1 6.183 1.154 -1.208 0.00 0.00 +0.135 C ATOM 32 C LIG 1 6.271 -0.099 -2.110 0.00 0.00 +0.112 C ATOM 33 N LIG 1 7.750 0.067 -2.081 0.00 0.00 -0.301 NA ATOM 34 C LIG 1 8.407 -1.227 -1.928 0.00 0.00 +0.105 C ATOM 35 C LIG 1 7.601 0.735 -0.754 0.00 0.00 +0.112 C ENDBRANCH 28 31 ENDBRANCH 5 26 BRANCH 6 36 ATOM 36 C LIG 1 1.619 -1.457 -0.466 0.00 0.00 +0.372 C ATOM 37 F LIG 1 2.776 -1.958 0.052 0.00 0.00 -0.204 F ATOM 38 F LIG 1 1.912 -1.067 -1.740 0.00 0.00 -0.204 F ENDBRANCH 6 36 TORSDOF 5