REMARK Name = BDB023833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.572 -4.141 2.025 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -4.552 -3.352 2.848 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -4.891 -1.862 2.881 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -4.190 -1.324 1.746 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -3.167 -2.174 1.327 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -2.343 -1.944 0.351 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -2.610 -0.765 -0.270 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.943 -0.329 -1.383 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.434 0.900 -1.753 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -3.450 1.252 -0.876 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -3.561 0.185 0.061 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -4.438 -0.081 1.189 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -5.288 0.698 1.604 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -3.160 -3.393 2.203 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -4.203 2.490 -1.004 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -4.712 2.886 -2.253 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -5.454 4.074 -2.400 0.00 0.00 +0.081 A ATOM 18 C LIG 1 -5.676 4.869 -1.272 0.00 0.00 +0.164 A ATOM 19 C LIG 1 -5.163 4.473 -0.035 0.00 0.00 +0.166 A ATOM 20 F LIG 1 -5.378 5.257 1.034 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -4.432 3.300 0.110 0.00 0.00 +0.050 A BRANCH 17 22 ATOM 22 C LIG 1 -5.944 4.403 -3.771 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -5.607 3.741 -4.748 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.779 5.472 -3.912 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.033 5.765 -4.846 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.967 6.088 -3.125 0.00 0.00 +0.145 HD ENDBRANCH 17 22 BRANCH 18 27 ATOM 27 O LIG 1 -6.384 6.046 -1.335 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.399 6.418 -0.430 0.00 0.00 +0.292 HD ENDBRANCH 18 27 ENDBRANCH 10 15 BRANCH 8 29 ATOM 29 C LIG 1 -0.934 -1.089 -2.103 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.472 -0.873 -1.574 0.00 0.00 +0.237 C ATOM 31 N LIG 1 0.625 -1.131 -0.222 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.222 -1.372 0.299 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 1.378 -0.551 -2.344 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 1.819 -1.083 0.549 0.00 0.00 +0.060 A ATOM 35 C LIG 1 1.741 -1.278 1.927 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.236 -1.538 2.732 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 2.920 -1.250 2.650 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.880 -1.429 3.983 0.00 0.00 -0.182 F ATOM 39 N LIG 1 4.140 -1.054 2.109 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 4.242 -0.864 0.777 0.00 0.00 +0.126 A ATOM 41 C LIG 1 3.086 -0.875 -0.013 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.511 -0.713 0.235 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.643 -0.493 1.169 0.00 0.00 +0.086 C ATOM 44 C LIG 1 7.311 -1.832 1.488 0.00 0.00 +0.029 C ATOM 45 C LIG 1 7.654 0.545 0.600 0.00 0.00 +0.106 C ATOM 46 N LIG 1 8.130 0.362 -0.783 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 9.479 -0.181 -0.850 0.00 0.00 +0.105 C ATOM 48 C LIG 1 7.187 -0.433 -1.588 0.00 0.00 +0.103 C ATOM 49 C LIG 1 5.711 -0.285 -1.160 0.00 0.00 +0.122 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7