REMARK Name = BDB020693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 0.473 -1.346 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.245 1.926 -1.112 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.506 2.590 -1.612 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.801 2.539 -0.483 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.916 1.731 -0.103 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -2.003 0.359 -0.361 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.217 -0.116 0.108 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -3.883 0.975 0.710 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.077 2.080 0.565 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.897 -0.262 -1.001 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.658 -1.496 0.019 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -3.814 -2.122 -1.216 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.256 -3.452 -1.286 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -4.554 -4.210 -0.138 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -4.407 -3.539 1.090 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.965 -2.209 1.174 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -5.013 -5.531 -0.214 0.00 0.00 -0.336 N ATOM 18 C LIG 1 -4.871 -6.257 -1.475 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.988 -6.357 0.993 0.00 0.00 +0.129 C ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 1.906 -1.173 -1.135 0.00 0.00 -0.307 N ATOM 21 H LIG 1 1.509 -1.335 -0.217 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 1.298 -0.282 -1.984 0.00 0.00 +0.245 C ATOM 23 O LIG 1 1.642 -0.073 -3.140 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 2.981 -2.038 -1.564 0.00 0.00 +0.145 C BRANCH 24 31 ATOM 25 C LIG 1 7.042 -2.330 2.591 0.00 0.00 +0.063 C ATOM 26 C LIG 1 6.042 -2.175 1.488 0.00 0.00 +0.016 A ATOM 27 N LIG 1 4.987 -3.054 1.470 0.00 0.00 -0.326 N ATOM 28 H LIG 1 4.902 -3.765 2.188 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 3.978 -3.039 0.540 0.00 0.00 +0.254 A ATOM 30 O LIG 1 3.042 -3.830 0.604 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 4.068 -1.996 -0.533 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.109 -1.132 -0.508 0.00 0.00 -0.039 A ATOM 33 C LIG 1 5.327 -0.016 -1.493 0.00 0.00 +0.044 C ATOM 34 C LIG 1 6.119 -1.231 0.537 0.00 0.00 +0.024 A ENDBRANCH 24 31 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -0.845 4.052 -0.201 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -1.861 4.700 -1.167 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 -1.069 4.386 1.229 0.00 0.00 -0.290 NA ATOM 38 C LIG 1 0.001 3.864 2.117 0.00 0.00 +0.113 C ATOM 39 C LIG 1 1.319 4.657 2.043 0.00 0.00 +0.175 C ATOM 40 O LIG 1 1.111 6.050 2.308 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 0.132 6.603 1.419 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -1.197 5.835 1.507 0.00 0.00 +0.113 C ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 7