REMARK Name = BDB044829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.966 3.089 1.990 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -2.073 2.208 1.154 0.00 0.00 +0.228 C ATOM 3 C LIG 1 -1.253 0.938 1.111 0.00 0.00 +0.081 C ATOM 4 C LIG 1 0.194 0.969 1.561 0.00 0.00 +0.040 C ATOM 5 C LIG 1 -0.850 0.222 2.368 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -1.792 0.197 -0.081 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -2.796 0.991 -0.659 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -3.512 0.619 -1.778 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -3.208 -0.619 -2.346 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.214 -1.440 -1.784 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.506 -1.037 -0.646 0.00 0.00 +0.006 A ATOM 12 N LIG 1 -2.942 2.168 0.078 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -3.606 2.902 -0.113 0.00 0.00 +0.155 HD ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 1.284 0.225 0.824 0.00 0.00 -0.041 A ATOM 15 C LIG 1 1.617 0.579 -0.499 0.00 0.00 +0.031 A ATOM 16 C LIG 1 2.631 -0.134 -1.149 0.00 0.00 +0.066 A ATOM 17 C LIG 1 3.337 -1.163 -0.541 0.00 0.00 +0.019 A ATOM 18 C LIG 1 4.247 -1.598 -1.530 0.00 0.00 +0.142 A ATOM 19 N LIG 1 4.134 -0.915 -2.672 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 3.033 -1.508 0.783 0.00 0.00 +0.012 A ATOM 21 N LIG 1 3.152 -0.033 -2.411 0.00 0.00 -0.277 N ATOM 22 H LIG 1 2.880 0.614 -3.142 0.00 0.00 +0.189 HD ATOM 23 C LIG 1 2.014 -0.805 1.444 0.00 0.00 +0.005 A ENDBRANCH 4 14 TORSDOF 1