REMARK Name = BDB004085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.895 -0.070 -2.134 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -0.248 -0.144 -1.440 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 -1.327 -0.670 -2.048 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -1.263 -1.147 -3.341 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -0.048 -1.039 -3.969 0.00 0.00 +0.118 A ATOM 6 N LIG 1 1.039 -0.508 -3.388 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.531 -0.755 -1.321 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -2.839 0.069 -0.184 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -4.306 -0.353 -0.393 0.00 0.00 +0.087 C ATOM 10 C LIG 1 -5.412 0.709 -0.183 0.00 0.00 +0.232 C ATOM 11 O LIG 1 -5.450 1.844 -0.643 0.00 0.00 -0.274 OA ATOM 12 N LIG 1 -6.377 0.159 0.623 0.00 0.00 -0.230 N ATOM 13 C LIG 1 -6.132 -1.152 0.942 0.00 0.00 +0.224 C ATOM 14 O LIG 1 -6.883 -1.901 1.546 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -4.777 -1.558 0.413 0.00 0.00 +0.115 C ATOM 16 C LIG 1 -3.861 -0.636 -1.844 0.00 0.00 +0.124 C BRANCH 12 17 ATOM 17 C LIG 1 -7.645 0.836 0.883 0.00 0.00 +0.170 C ATOM 18 C LIG 1 -8.700 0.272 -0.076 0.00 0.00 +0.240 C ATOM 19 O LIG 1 -8.441 -0.117 -1.213 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 -9.985 0.264 0.396 0.00 0.00 -0.255 N ATOM 21 H LIG 1 -10.684 -0.019 -0.279 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 -10.305 -0.133 1.666 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -11.430 -0.552 1.925 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -9.190 -0.138 2.682 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -8.089 0.856 2.348 0.00 0.00 +0.041 C ENDBRANCH 12 17 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 N LIG 1 2.038 0.476 -1.562 0.00 0.00 -0.313 N ATOM 27 H LIG 1 2.801 0.158 -2.152 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 2.169 0.234 -0.137 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 C LIG 1 3.473 0.832 0.392 0.00 0.00 +0.037 C BRANCH 29 30 ATOM 30 C LIG 1 4.694 0.012 -0.009 0.00 0.00 +0.109 C BRANCH 30 32 ATOM 31 C LIG 1 7.139 0.173 0.107 0.00 0.00 +0.401 C ATOM 32 N LIG 1 5.909 0.564 0.546 0.00 0.00 -0.281 N ATOM 33 H LIG 1 5.908 1.000 1.458 0.00 0.00 +0.152 HD ATOM 34 O LIG 1 7.343 -0.541 -0.861 0.00 0.00 -0.226 OA BRANCH 31 35 ATOM 35 O LIG 1 8.075 0.694 0.932 0.00 0.00 -0.445 OA BRANCH 35 37 ATOM 36 C LIG 1 10.205 1.198 1.829 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.486 0.442 0.702 0.00 0.00 +0.107 C ATOM 38 C LIG 1 9.943 1.017 -0.643 0.00 0.00 +0.055 C ATOM 39 C LIG 1 9.813 -1.050 0.829 0.00 0.00 +0.055 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 9