REMARK Name = BDB063354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.282 -0.556 -1.876 0.00 0.00 -0.218 N ATOM 2 C LIG 1 2.245 -1.532 -0.903 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.969 -1.452 -0.325 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.650 -2.344 0.724 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.596 -3.274 1.182 0.00 0.00 -0.050 A ATOM 6 C LIG 1 2.849 -3.336 0.574 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.234 -4.231 2.282 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.250 -0.413 -1.004 0.00 0.00 +0.014 A ATOM 9 C LIG 1 3.197 -2.468 -0.467 0.00 0.00 +0.028 A ATOM 10 C LIG 1 1.093 0.122 -1.955 0.00 0.00 +0.121 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.098 0.035 -0.769 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -1.606 0.350 0.526 0.00 0.00 +0.173 A ATOM 13 N LIG 1 -2.911 0.771 0.604 0.00 0.00 -0.253 N ATOM 14 C LIG 1 -3.124 1.069 1.918 0.00 0.00 +0.232 A ATOM 15 N LIG 1 -2.046 0.795 2.617 0.00 0.00 -0.137 NA ATOM 16 C LIG 1 -3.755 0.873 -0.505 0.00 0.00 +0.203 A ATOM 17 N LIG 1 -3.289 0.611 -1.694 0.00 0.00 -0.223 NA ATOM 18 N LIG 1 -1.084 0.347 1.738 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 -1.974 0.198 -1.790 0.00 0.00 +0.126 A BRANCH 16 20 ATOM 20 N LIG 1 -5.065 1.270 -0.355 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -5.424 1.511 -1.283 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -6.026 0.326 0.222 0.00 0.00 +0.178 C BRANCH 22 23 ATOM 23 C LIG 1 -7.423 0.835 0.206 0.00 0.00 +0.122 A ATOM 24 O LIG 1 -8.072 0.777 -0.994 0.00 0.00 -0.466 OA ATOM 25 C LIG 1 -9.314 1.289 -0.797 0.00 0.00 +0.195 A ATOM 26 C LIG 1 -9.473 1.677 0.514 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -8.246 1.393 1.163 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 8 11 BRANCH 1 28 ATOM 28 S LIG 1 3.672 -0.106 -2.754 0.00 0.00 +0.084 S ATOM 29 O LIG 1 3.259 0.952 -3.658 0.00 0.00 -0.148 OA ATOM 30 O LIG 1 4.243 -1.351 -3.235 0.00 0.00 -0.148 OA BRANCH 28 35 ATOM 31 C LIG 1 7.386 2.315 1.386 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.462 1.700 0.375 0.00 0.00 -0.050 A ATOM 33 C LIG 1 6.929 0.718 -0.511 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.077 0.166 -1.468 0.00 0.00 +0.029 A ATOM 35 C LIG 1 4.752 0.605 -1.545 0.00 0.00 +0.111 A ATOM 36 C LIG 1 4.279 1.601 -0.685 0.00 0.00 +0.029 A ATOM 37 C LIG 1 5.137 2.146 0.272 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 6