REMARK Name = BDB028898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.090 -0.584 0.302 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.619 0.624 0.879 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.298 0.442 1.218 0.00 0.00 +0.149 A ATOM 4 N LIG 1 0.467 1.337 1.796 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 1.009 2.502 2.015 0.00 0.00 +0.111 A ATOM 6 N LIG 1 2.330 2.841 1.704 0.00 0.00 -0.299 N ATOM 7 C LIG 1 2.861 4.165 1.988 0.00 0.00 +0.153 C ATOM 8 C LIG 1 0.139 3.564 2.649 0.00 0.00 +0.086 C ATOM 9 N LIG 1 0.932 -0.831 0.857 0.00 0.00 -0.322 N ATOM 10 C LIG 1 3.228 1.902 1.166 0.00 0.00 +0.264 A ATOM 11 O LIG 1 4.421 2.124 0.979 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 2.028 -1.474 0.330 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 13 C LIG 1 6.305 -2.403 -0.356 0.00 0.00 +0.163 A ATOM 14 C LIG 1 6.873 -1.578 -1.343 0.00 0.00 +0.171 A ATOM 15 C LIG 1 6.211 -0.430 -1.796 0.00 0.00 +0.082 A ATOM 16 C LIG 1 4.963 -0.114 -1.239 0.00 0.00 +0.025 A ATOM 17 C LIG 1 4.387 -0.926 -0.254 0.00 0.00 -0.011 A ATOM 18 C LIG 1 5.062 -2.074 0.184 0.00 0.00 +0.058 A BRANCH 15 19 ATOM 19 C LIG 1 6.738 0.488 -2.849 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.073 1.417 -3.293 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.998 0.258 -3.319 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.521 -0.556 -3.013 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.348 0.831 -4.072 0.00 0.00 +0.145 HD ENDBRANCH 15 19 BRANCH 13 25 ATOM 24 C LIG 1 6.524 -4.367 0.972 0.00 0.00 +0.277 C ATOM 25 O LIG 1 7.067 -3.495 -0.014 0.00 0.00 -0.491 OA ENDBRANCH 13 25 BRANCH 14 26 ATOM 26 O LIG 1 8.100 -1.949 -1.848 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 8.329 -2.772 -1.368 0.00 0.00 +0.292 HD ENDBRANCH 14 26 ENDBRANCH 1 17 BRANCH 9 28 ATOM 28 C LIG 1 -0.394 -1.389 1.076 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.869 -2.379 0.029 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -1.981 -2.130 -0.735 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -2.383 -2.993 -1.089 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.354 -3.499 -0.074 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.768 -0.965 -0.815 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -2.276 0.297 -1.143 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.670 0.581 -1.686 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -3.182 1.343 -1.187 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -4.511 1.213 -0.953 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -4.998 -0.015 -0.691 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -4.147 -1.123 -0.643 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 -6.376 -0.201 -0.496 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -7.240 0.926 -0.952 0.00 0.00 +0.097 C ATOM 42 C LIG 1 -7.389 0.884 -2.474 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -8.636 0.807 -0.296 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -8.603 0.884 1.139 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -7.375 0.399 1.700 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -6.720 -0.705 0.856 0.00 0.00 +0.135 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8