REMARK Name = BDB023623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.069 -0.237 0.150 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.430 1.000 0.351 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.076 1.104 0.069 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.233 2.297 0.118 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.021 1.919 -0.314 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.124 0.485 -0.623 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.631 3.401 0.438 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.305 0.044 -0.393 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.929 -1.163 -0.625 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.248 -2.201 -1.125 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.291 -1.312 -0.352 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.602 0.333 -2.084 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.922 -0.055 -2.388 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.359 -0.166 -3.712 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.487 0.125 -4.756 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.025 -0.009 -6.384 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.185 0.534 -4.488 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.749 0.644 -3.163 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.562 -0.416 0.444 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 5.186 -0.586 -0.930 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.527 -1.831 -1.429 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.037 -1.612 -2.619 0.00 0.00 +0.199 A ATOM 23 N LIG 1 6.051 -0.281 -2.916 0.00 0.00 -0.339 N ATOM 24 C LIG 1 6.544 0.300 -4.138 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.522 0.390 -1.854 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 4.280 -1.450 2.786 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.864 -1.607 1.385 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 5.089 0.764 1.071 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 6.055 0.658 1.057 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.051 -0.053 0.322 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.046 -1.468 0.501 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -3.266 -1.935 1.284 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -4.544 -1.113 1.261 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -3.688 -1.129 2.498 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -3.356 -3.447 1.351 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -4.516 -3.871 2.056 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -4.483 -4.841 2.096 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.166 2.804 -0.207 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -2.894 2.742 1.125 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -2.155 2.696 2.265 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -2.813 2.690 3.448 0.00 0.00 +0.130 A ATOM 42 C LIG 1 -4.192 2.732 3.561 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -4.942 2.792 2.388 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -4.287 2.805 1.156 0.00 0.00 +0.026 A BRANCH 42 45 ATOM 45 C LIG 1 -4.817 2.716 4.844 0.00 0.00 +0.101 C ATOM 46 N LIG 1 -5.329 2.706 5.886 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 13