REMARK Name = BDB028910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.371 -0.534 -3.132 0.00 0.00 +0.155 C ATOM 2 N LIG 1 -2.763 -0.222 -1.851 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -3.158 0.990 -1.248 0.00 0.00 +0.265 A ATOM 4 O LIG 1 -3.918 1.801 -1.770 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.569 1.208 0.053 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.659 2.236 1.034 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.853 1.840 2.092 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.293 0.625 1.777 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.722 0.245 0.537 0.00 0.00 +0.151 A ATOM 10 N LIG 1 -1.326 -0.886 -0.073 0.00 0.00 -0.198 NA ATOM 11 C LIG 1 -1.834 -1.099 -1.259 0.00 0.00 +0.200 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.401 3.486 1.041 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.155 3.858 2.163 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.877 5.066 2.193 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.837 5.905 1.071 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.080 5.532 -0.049 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.015 6.566 -1.433 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.365 4.336 -0.067 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.638 5.360 3.444 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.588 4.615 4.416 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.396 6.491 3.480 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.902 6.715 4.325 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.420 7.132 2.693 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.527 7.095 1.053 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.368 7.504 0.179 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 11 26 ATOM 26 N LIG 1 -1.437 -2.220 -1.957 0.00 0.00 -0.314 N ATOM 27 H LIG 1 -1.548 -2.175 -2.961 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -0.281 -3.024 -1.555 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 C LIG 1 -0.610 -3.924 -0.376 0.00 0.00 +0.132 C BRANCH 29 30 ATOM 30 C LIG 1 0.524 -4.884 -0.132 0.00 0.00 +0.392 C ATOM 31 F LIG 1 0.708 -5.691 -1.203 0.00 0.00 -0.171 F ATOM 32 F LIG 1 1.690 -4.248 0.099 0.00 0.00 -0.171 F ATOM 33 F LIG 1 0.267 -5.679 0.929 0.00 0.00 -0.171 F ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 11 26 BRANCH 8 34 ATOM 34 C LIG 1 -0.398 -0.142 2.634 0.00 0.00 +0.219 C BRANCH 34 35 ATOM 35 C LIG 1 0.851 -0.650 1.930 0.00 0.00 +0.237 C ATOM 36 N LIG 1 1.502 0.306 1.166 0.00 0.00 -0.283 N ATOM 37 H LIG 1 1.101 1.240 1.149 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 1.248 -1.798 2.123 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 2.615 0.127 0.307 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.110 1.238 -0.376 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 2.424 2.810 -0.189 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 4.177 1.054 -1.233 0.00 0.00 +0.134 A ATOM 43 N LIG 1 4.770 -0.142 -1.453 0.00 0.00 -0.239 NA ATOM 44 C LIG 1 4.308 -1.228 -0.794 0.00 0.00 +0.123 A ATOM 45 C LIG 1 3.224 -1.111 0.081 0.00 0.00 +0.068 A BRANCH 44 46 ATOM 46 N LIG 1 4.899 -2.454 -1.055 0.00 0.00 -0.311 N ATOM 47 C LIG 1 5.978 -2.477 -2.054 0.00 0.00 +0.134 C ATOM 48 C LIG 1 6.401 -3.931 -2.313 0.00 0.00 +0.178 C ATOM 49 O LIG 1 6.895 -4.612 -1.149 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 6.409 -4.058 0.081 0.00 0.00 +0.178 C ATOM 51 C LIG 1 4.981 -3.489 -0.009 0.00 0.00 +0.134 C ENDBRANCH 44 46 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 11