REMARK Name = BDB011052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.658 2.360 0.456 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.429 1.097 -0.076 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.577 0.346 0.146 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.326 1.127 1.010 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.491 0.756 1.558 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.876 -0.463 1.183 0.00 0.00 +0.202 A ATOM 7 N LIG 1 3.247 -1.298 0.323 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 2.082 -0.895 -0.236 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.755 2.343 1.192 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.149 -0.974 1.740 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.587 -2.188 1.367 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.149 -2.826 0.724 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.744 -2.399 2.006 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.441 -3.396 1.913 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.016 -1.302 2.785 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.936 -0.383 2.578 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.511 -1.793 -1.227 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.401 -1.438 -2.578 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.856 -2.337 -3.491 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.691 -1.904 -5.143 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.447 -3.579 -3.035 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.554 -3.972 -1.744 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.095 -3.080 -0.880 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.141 3.755 0.292 0.00 0.00 +0.172 C ATOM 25 C LIG 1 -1.558 3.708 0.903 0.00 0.00 +0.205 C ATOM 26 O LIG 1 -2.170 3.579 -0.407 0.00 0.00 -0.373 OA ATOM 27 C LIG 1 -0.911 3.938 -1.034 0.00 0.00 +0.205 C BRANCH 24 29 ATOM 28 C LIG 1 1.829 5.206 0.020 0.00 0.00 +0.195 C ATOM 29 O LIG 1 0.616 4.934 0.709 0.00 0.00 -0.364 OA ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 -0.774 0.599 -0.727 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 -1.492 -0.544 0.027 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.433 -1.327 -0.914 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -3.899 -0.943 -0.736 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -4.395 -1.190 0.701 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -5.048 -2.566 0.841 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -3.278 -1.022 1.746 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.229 -0.023 1.275 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 6