REMARK Name = BDB002399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.674 0.580 -0.872 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.842 0.649 -0.905 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.358 0.212 -1.423 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.328 -0.717 -1.829 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.942 1.546 -0.068 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.093 -0.047 -1.492 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -4.252 -0.684 -0.431 0.00 0.00 +0.230 C ATOM 8 N LIG 1 -3.175 0.163 -0.532 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.045 0.915 0.140 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.401 -1.660 -1.166 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.244 -0.315 0.693 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -4.692 -0.815 2.025 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 -7.302 -0.248 -0.596 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -6.565 -0.937 0.457 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 -6.393 -1.899 0.147 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -2.488 0.457 -2.900 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -2.635 1.981 -2.970 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -1.527 -0.028 -3.988 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 2.002 -0.352 0.317 0.00 0.00 +0.249 C ATOM 20 N LIG 1 3.306 -0.286 0.781 0.00 0.00 -0.235 N ATOM 21 H LIG 1 3.835 0.590 0.719 0.00 0.00 +0.173 HD ATOM 22 O LIG 1 1.190 -1.165 0.769 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 N LIG 1 3.575 -1.041 1.949 0.00 0.00 -0.264 N ATOM 24 H LIG 1 2.766 -1.636 2.174 0.00 0.00 +0.170 HD BRANCH 23 25 ATOM 25 C LIG 1 4.754 -1.823 1.848 0.00 0.00 +0.044 A ATOM 26 C LIG 1 5.910 -1.365 1.201 0.00 0.00 +0.024 A ATOM 27 C LIG 1 7.079 -2.134 1.188 0.00 0.00 +0.002 A ATOM 28 C LIG 1 7.115 -3.360 1.848 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.990 -3.810 2.532 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.824 -3.039 2.544 0.00 0.00 +0.024 A ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 1.879 2.096 -0.696 0.00 0.00 +0.041 C BRANCH 31 32 ATOM 32 C LIG 1 1.675 2.665 0.714 0.00 0.00 +0.098 C BRANCH 32 33 ATOM 33 C LIG 1 2.973 2.782 1.482 0.00 0.00 +0.211 C ATOM 34 O LIG 1 4.040 2.326 1.084 0.00 0.00 -0.276 OA ATOM 35 N LIG 1 2.871 3.412 2.684 0.00 0.00 -0.329 N ATOM 36 H LIG 1 3.693 3.415 3.275 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 1.975 3.570 3.125 0.00 0.00 +0.145 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12