REMARK Name = BDB029084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.535 -4.053 -1.256 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.932 -2.738 -1.280 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.486 -1.756 -0.450 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.453 -1.943 0.281 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.804 -0.482 -0.547 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.969 0.779 0.089 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.985 1.609 -0.426 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.241 0.891 -1.331 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.733 -0.384 -1.408 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.208 -1.350 -2.198 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.840 -2.483 -2.098 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.938 1.225 1.077 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.532 1.863 2.255 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.231 2.074 2.507 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.474 2.288 3.186 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.079 2.910 4.307 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.835 2.092 2.967 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.258 1.452 1.801 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.309 1.019 0.858 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.694 1.190 1.546 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.442 0.719 2.390 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.145 1.501 0.291 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.146 1.432 0.152 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.618 2.086 -0.341 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.731 2.571 3.882 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.235 2.892 4.658 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.130 1.407 -2.110 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 1.211 1.096 -1.475 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.532 -0.253 -1.467 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.836 -0.889 -1.864 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.931 2.005 -1.068 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.703 -0.867 -0.948 0.00 0.00 +0.060 A ATOM 33 C LIG 1 2.872 -2.243 -1.103 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 1.711 -3.223 -1.922 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 4.019 -2.817 -0.581 0.00 0.00 +0.235 A ATOM 36 F LIG 1 4.211 -4.141 -0.714 0.00 0.00 -0.182 F ATOM 37 N LIG 1 4.989 -2.135 0.063 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 4.844 -0.804 0.212 0.00 0.00 +0.126 A ATOM 39 C LIG 1 3.701 -0.158 -0.272 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.827 -0.107 0.897 0.00 0.00 -0.311 N ATOM 41 C LIG 1 6.165 1.277 0.524 0.00 0.00 +0.134 C ATOM 42 C LIG 1 7.689 1.454 0.408 0.00 0.00 +0.178 C ATOM 43 O LIG 1 8.407 1.113 1.601 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 7.815 0.027 2.331 0.00 0.00 +0.178 C ATOM 45 C LIG 1 6.928 -0.893 1.477 0.00 0.00 +0.134 C ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7