REMARK Name = BDB020688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.546 -0.585 -1.339 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.234 -0.581 -0.089 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.352 -1.381 1.050 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.391 0.145 -0.036 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.742 0.916 -1.183 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.994 0.928 -2.360 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.592 1.770 -3.272 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -2.728 2.317 -2.646 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -2.805 1.789 -1.376 0.00 0.00 +0.103 A ATOM 10 C LIG 1 0.172 0.126 -2.420 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.710 3.344 -3.270 0.00 0.00 +0.140 A ATOM 12 N LIG 1 -4.806 3.869 -2.637 0.00 0.00 -0.344 N ATOM 13 H LIG 1 -5.102 3.640 -1.700 0.00 0.00 +0.167 HD ATOM 14 C LIG 1 -5.403 4.754 -3.493 0.00 0.00 +0.104 A ATOM 15 C LIG 1 -4.638 4.713 -4.634 0.00 0.00 +0.130 A ATOM 16 N LIG 1 -3.595 3.835 -4.488 0.00 0.00 -0.236 NA ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 2.911 -0.673 -1.722 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.860 0.339 -1.695 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.779 -1.414 -1.498 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.755 -2.635 -1.395 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.231 -1.258 -1.746 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 7.045 0.234 3.123 0.00 0.00 +0.063 C ATOM 23 C LIG 1 6.300 -0.243 1.915 0.00 0.00 +0.016 A ATOM 24 N LIG 1 6.095 0.666 0.908 0.00 0.00 -0.326 N ATOM 25 H LIG 1 6.437 1.614 0.998 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 5.419 0.396 -0.255 0.00 0.00 +0.254 A ATOM 27 O LIG 1 5.236 1.267 -1.101 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 4.904 -1.003 -0.428 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.110 -1.892 0.570 0.00 0.00 -0.039 A ATOM 30 C LIG 1 4.647 -3.324 0.571 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.824 -1.489 1.774 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -2.354 0.174 1.165 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -1.843 1.247 2.147 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -2.576 -1.155 1.794 0.00 0.00 -0.290 NA ATOM 35 C LIG 1 -3.400 -1.130 3.024 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -4.891 -0.864 2.763 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -5.444 -1.835 1.867 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -4.717 -1.874 0.633 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -3.216 -2.124 0.864 0.00 0.00 +0.113 C ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 6