REMARK Name = BDB033622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.061 -0.546 0.363 0.00 0.00 -0.015 A ATOM 2 C LIG 1 3.790 0.808 0.116 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.479 1.256 0.193 0.00 0.00 -0.008 A ATOM 4 C LIG 1 1.970 2.653 0.009 0.00 0.00 +0.199 C ATOM 5 C LIG 1 0.469 2.427 -0.198 0.00 0.00 +0.082 C ATOM 6 C LIG 1 0.140 1.147 0.586 0.00 0.00 +0.141 C ATOM 7 C LIG 1 -1.086 0.433 0.014 0.00 0.00 +0.252 C ATOM 8 O LIG 1 -1.192 -0.035 -1.112 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -2.051 0.426 0.984 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -1.607 1.034 2.118 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -2.244 1.235 3.138 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 -0.294 1.397 1.934 0.00 0.00 -0.281 N ATOM 13 H LIG 1 0.222 1.919 2.630 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 2.147 3.412 1.124 0.00 0.00 -0.240 F ATOM 15 C LIG 1 1.433 0.388 0.529 0.00 0.00 -0.009 A ATOM 16 C LIG 1 1.682 -0.950 0.787 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.999 -1.414 0.693 0.00 0.00 +0.009 A ENDROOT BRANCH 1 21 ATOM 18 N LIG 1 7.610 -1.202 0.377 0.00 0.00 -0.262 N ATOM 19 N LIG 1 7.230 -2.437 -0.019 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 5.897 -2.347 -0.070 0.00 0.00 +0.142 A ATOM 21 C LIG 1 5.417 -1.063 0.279 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.562 -0.348 0.567 0.00 0.00 +0.117 A BRANCH 18 23 ATOM 23 C LIG 1 9.018 -0.913 0.567 0.00 0.00 +0.239 C BRANCH 23 27 ATOM 24 C LIG 1 10.246 -1.798 -2.909 0.00 0.00 +0.128 C ATOM 25 N LIG 1 9.709 -1.851 -1.574 0.00 0.00 -0.317 N ATOM 26 H LIG 1 8.972 -2.532 -1.382 0.00 0.00 +0.148 HD ATOM 27 C LIG 1 9.731 -0.740 -0.755 0.00 0.00 +0.234 C ATOM 28 O LIG 1 10.323 0.299 -1.042 0.00 0.00 -0.274 OA ENDBRANCH 23 27 ENDBRANCH 18 23 ENDBRANCH 1 21 BRANCH 9 29 ATOM 29 C LIG 1 -3.419 0.007 0.781 0.00 0.00 +0.213 C BRANCH 29 30 ATOM 30 C LIG 1 -4.231 1.211 0.273 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -5.618 1.091 0.214 0.00 0.00 -0.284 N ATOM 32 O LIG 1 -3.670 2.241 -0.106 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -6.424 2.234 -0.307 0.00 0.00 +0.177 C ATOM 34 C LIG 1 -6.516 3.369 0.714 0.00 0.00 +0.037 C BRANCH 33 35 ATOM 35 C LIG 1 -6.055 2.778 -1.710 0.00 0.00 +0.408 C ATOM 36 F LIG 1 -5.024 3.640 -1.728 0.00 0.00 -0.169 F ATOM 37 F LIG 1 -7.126 3.443 -2.224 0.00 0.00 -0.169 F ATOM 38 F LIG 1 -5.788 1.766 -2.570 0.00 0.00 -0.169 F ENDBRANCH 33 35 ENDBRANCH 31 33 BRANCH 31 39 ATOM 39 C LIG 1 -6.349 0.021 0.900 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 C LIG 1 -6.281 -1.316 0.200 0.00 0.00 -0.030 A ATOM 41 C LIG 1 -6.356 -1.423 -1.199 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.313 -2.674 -1.819 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -6.211 -3.821 -1.044 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -6.173 -5.020 -1.639 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -6.154 -3.743 0.342 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -6.195 -2.493 0.964 0.00 0.00 +0.008 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 9