REMARK Name = BDB040699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.933 2.052 -0.777 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.235 1.791 -1.424 0.00 0.00 -0.275 N ATOM 3 H LIG 1 -0.326 0.847 -1.775 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 1.179 3.069 -0.147 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.410 2.686 -1.322 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.685 2.159 -2.010 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -3.068 1.622 -0.732 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.220 2.540 -0.018 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -4.343 1.166 -0.345 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.253 0.684 -1.291 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -6.510 0.219 -0.899 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -7.330 -0.255 -1.847 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.910 0.214 0.437 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -5.984 0.677 1.373 0.00 0.00 +0.132 A ATOM 15 F LIG 1 -6.298 0.665 2.677 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -4.723 1.145 0.999 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 -8.259 -0.289 0.903 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -9.402 0.048 -0.047 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -9.785 1.201 -0.237 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -9.977 -0.997 -0.728 0.00 0.00 -0.256 N ATOM 21 H LIG 1 -10.708 -0.742 -1.378 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -9.507 -2.279 -0.849 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -9.993 -3.058 -1.666 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -8.328 -2.654 0.014 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -8.253 -1.780 1.256 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 1.776 1.000 -0.923 0.00 0.00 -0.444 OA BRANCH 26 31 ATOM 27 N LIG 1 5.552 -1.664 1.744 0.00 0.00 -0.258 N ATOM 28 C LIG 1 4.564 -0.747 2.115 0.00 0.00 +0.309 C ATOM 29 N LIG 1 4.224 0.204 1.168 0.00 0.00 -0.278 N ATOM 30 C LIG 1 3.042 1.065 1.287 0.00 0.00 +0.155 C ATOM 31 C LIG 1 3.045 1.157 -0.248 0.00 0.00 +0.213 C ATOM 32 C LIG 1 3.948 -0.087 -0.244 0.00 0.00 +0.155 C ATOM 33 O LIG 1 3.955 -0.812 3.184 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 5.567 -2.941 2.450 0.00 0.00 +0.140 C BRANCH 27 38 ATOM 35 C LIG 1 8.961 -0.757 -0.662 0.00 0.00 +0.120 A ATOM 36 C LIG 1 8.514 -2.070 -0.523 0.00 0.00 +0.047 A ATOM 37 C LIG 1 7.396 -2.368 0.266 0.00 0.00 +0.027 A ATOM 38 C LIG 1 6.686 -1.353 0.921 0.00 0.00 +0.038 A ATOM 39 C LIG 1 7.157 -0.039 0.787 0.00 0.00 +0.027 A ATOM 40 C LIG 1 8.279 0.260 -0.000 0.00 0.00 +0.047 A BRANCH 35 42 ATOM 41 C LIG 1 10.569 0.714 -1.610 0.00 0.00 +0.277 C ATOM 42 O LIG 1 10.062 -0.607 -1.458 0.00 0.00 -0.495 OA ENDBRANCH 35 42 ENDBRANCH 27 38 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 7