REMARK Name = BDB029057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.566 0.456 -1.869 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.686 -0.907 -1.869 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.871 -1.232 -1.245 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.211 -2.635 -1.118 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.240 -3.485 -1.665 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.090 -2.999 -2.269 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.478 -4.910 -1.590 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.247 -3.035 -0.595 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.498 -0.021 -0.842 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.238 -1.746 -2.394 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.659 1.007 -1.246 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.757 0.220 -0.158 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -3.816 1.090 0.943 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.027 1.339 1.617 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.187 0.701 1.169 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.122 -0.160 0.072 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -7.247 -0.759 -0.347 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.927 -0.405 -0.592 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -4.978 2.283 2.772 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.938 2.840 3.105 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.135 2.516 3.455 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.120 3.159 4.233 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.005 2.072 3.181 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.408 0.892 1.769 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.048 0.333 1.284 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.524 1.200 -2.474 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.374 0.121 -1.320 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.972 -0.711 -1.759 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.723 1.321 -1.555 0.00 0.00 +0.237 C ATOM 30 O LIG 1 2.072 2.422 -1.135 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 5.273 0.626 1.014 0.00 0.00 +0.123 A ATOM 32 N LIG 1 5.794 -0.622 1.042 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 5.198 -1.588 0.307 0.00 0.00 +0.134 A ATOM 34 C LIG 1 4.080 -1.385 -0.480 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 3.435 -2.706 -1.379 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 3.524 -0.105 -0.519 0.00 0.00 +0.057 A ATOM 37 C LIG 1 4.129 0.895 0.251 0.00 0.00 +0.068 A BRANCH 31 39 ATOM 38 C LIG 1 6.057 2.914 1.123 0.00 0.00 +0.130 C ATOM 39 N LIG 1 5.868 1.631 1.797 0.00 0.00 -0.321 N ATOM 40 C LIG 1 7.018 1.171 2.574 0.00 0.00 +0.130 C ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7