REMARK Name = BDB029007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.978 1.019 1.572 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.057 2.078 0.710 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.065 1.819 -0.194 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.331 2.807 -1.219 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.500 3.930 -1.125 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.520 4.043 -0.149 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.680 4.981 -2.104 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.196 2.669 -2.080 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.616 0.548 0.121 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.251 3.164 0.771 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.916 0.078 1.222 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.695 -0.200 -0.499 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.507 -1.537 -0.870 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.544 -2.261 -1.477 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.793 -1.657 -1.680 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.976 -0.318 -1.316 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.492 0.477 -1.553 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.933 0.406 -0.732 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.253 -3.659 -1.877 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.437 -4.349 -1.283 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.924 -4.138 -2.972 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.569 -5.020 -3.326 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.250 -3.484 -3.677 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.857 -2.346 -2.207 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.675 -3.304 -2.151 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.062 0.922 2.693 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 1.047 1.296 1.542 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.569 2.154 1.252 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.292 0.390 2.271 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.644 -0.743 2.591 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 4.438 -0.132 0.796 0.00 0.00 +0.127 A ATOM 32 N LIG 1 4.961 0.828 0.013 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 4.205 1.915 -0.252 0.00 0.00 +0.235 A ATOM 34 F LIG 1 4.766 2.852 -1.034 0.00 0.00 -0.182 F ATOM 35 C LIG 1 2.918 2.111 0.226 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 2.058 3.550 -0.184 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 2.364 1.121 1.038 0.00 0.00 +0.060 A ATOM 38 C LIG 1 3.149 0.001 1.327 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 7.410 -1.460 2.122 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.650 -1.196 0.818 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.191 -1.281 1.098 0.00 0.00 -0.308 N ATOM 42 C LIG 1 4.540 -2.514 0.588 0.00 0.00 +0.135 C ATOM 43 C LIG 1 5.486 -3.719 0.686 0.00 0.00 +0.179 C ATOM 44 O LIG 1 6.732 -3.556 -0.005 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.053 -2.188 -0.293 0.00 0.00 +0.182 C ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7