REMARK Name = BDB039550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.641 0.536 1.368 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 -2.602 1.238 0.067 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.408 0.832 -0.825 0.00 0.00 +0.274 C ATOM 4 F LIG 1 -1.824 -0.140 -1.687 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -1.037 1.888 -1.593 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.237 0.308 0.003 0.00 0.00 +0.098 C ATOM 7 C LIG 1 1.009 -0.039 -0.755 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.166 -0.798 -1.919 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.457 -1.040 -2.400 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.528 -0.515 -1.686 0.00 0.00 +0.045 A ATOM 11 C LIG 1 4.966 -0.627 -1.957 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.459 -1.266 -2.867 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 5.618 0.124 -0.989 0.00 0.00 -0.281 N ATOM 14 C LIG 1 4.696 0.639 0.020 0.00 0.00 +0.148 C ATOM 15 C LIG 1 3.375 0.239 -0.525 0.00 0.00 +0.024 A ATOM 16 C LIG 1 2.108 0.479 -0.075 0.00 0.00 +0.130 A ATOM 17 O LIG 1 1.787 1.193 1.043 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 0.364 1.433 0.882 0.00 0.00 +0.246 C ATOM 19 C LIG 1 -0.695 -0.895 0.867 0.00 0.00 +0.036 C ATOM 20 C LIG 1 -2.186 -0.846 1.248 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 7.060 0.044 -0.792 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.443 -0.988 0.282 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.674 -1.821 0.756 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.750 -0.930 0.712 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.990 -1.601 1.430 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.568 0.170 0.658 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.566 0.253 1.367 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.186 1.248 -0.330 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.675 1.392 -0.428 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 -3.900 0.712 2.103 0.00 0.00 +0.119 C BRANCH 30 38 ATOM 31 C LIG 1 -10.063 -0.259 -1.658 0.00 0.00 +0.172 C ATOM 32 N LIG 1 -8.893 -0.401 -0.825 0.00 0.00 -0.273 N ATOM 33 N LIG 1 -8.081 0.664 -0.649 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 -7.102 0.217 0.156 0.00 0.00 +0.093 A ATOM 35 C LIG 1 -7.344 -1.165 0.474 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.571 -1.990 1.278 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -5.450 -1.295 1.783 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.145 0.085 1.496 0.00 0.00 -0.031 A ATOM 39 C LIG 1 -5.981 0.887 0.671 0.00 0.00 +0.035 A ATOM 40 C LIG 1 -8.495 -1.529 -0.167 0.00 0.00 +0.116 A ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 3