REMARK Name = BDB029244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.066 0.545 -0.608 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.478 0.689 0.694 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.817 0.364 0.761 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.467 0.409 2.055 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.604 0.783 3.092 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.271 1.094 2.862 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.149 0.857 4.429 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.659 0.158 2.221 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.250 0.033 -0.552 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.669 1.069 1.712 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.148 0.185 -1.377 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.559 -0.363 -1.043 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.725 -1.455 -1.901 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.670 -2.177 -2.310 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.996 -1.829 -2.326 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.151 -2.887 -3.138 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.128 -1.137 -1.899 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.981 -0.044 -1.046 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.696 0.350 -0.637 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.149 0.723 -0.551 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.069 1.073 -1.275 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.129 1.038 0.782 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.965 1.464 1.160 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.471 0.620 1.428 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.362 -1.575 -2.293 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.239 -2.305 -2.928 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.711 0.814 -1.069 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.845 -0.895 -2.079 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.260 -1.104 -2.982 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.229 -0.052 -2.218 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.698 0.073 -3.355 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.814 -1.314 0.063 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.283 -1.766 1.219 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.946 -1.974 1.284 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.067 -1.722 0.247 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.564 -2.246 0.406 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.600 -1.201 -0.930 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.989 -1.052 -1.031 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 39 C LIG 1 8.968 2.938 -0.508 0.00 0.00 +0.104 C ATOM 40 N LIG 1 8.647 1.623 0.034 0.00 0.00 -0.304 NA ATOM 41 C LIG 1 7.241 1.573 0.503 0.00 0.00 +0.093 C ATOM 42 C LIG 1 7.133 0.172 -0.167 0.00 0.00 +0.013 C ATOM 43 C LIG 1 5.801 -0.130 -0.852 0.00 0.00 +0.116 C ATOM 44 N LIG 1 5.182 -1.160 -0.015 0.00 0.00 -0.315 N ATOM 45 C LIG 1 5.978 -1.401 1.188 0.00 0.00 +0.107 C ATOM 46 C LIG 1 7.391 -1.018 0.756 0.00 0.00 +0.030 C ATOM 47 C LIG 1 8.302 0.675 -1.052 0.00 0.00 +0.093 C ENDBRANCH 32 44 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7