REMARK Name = BDB029223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.624 2.314 0.069 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -4.204 1.613 1.092 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -5.286 0.930 0.582 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -6.080 0.130 1.489 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.599 0.157 2.804 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.479 0.894 3.165 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.316 -0.614 3.797 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -7.074 -0.499 1.137 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.365 1.215 -0.808 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.752 1.621 2.368 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.318 2.077 -1.093 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.297 0.743 -1.816 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.988 1.633 -2.644 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.805 2.959 -2.524 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.882 1.161 -3.600 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -8.524 2.037 -4.389 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.108 -0.207 -3.750 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.439 -1.110 -2.914 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.524 -0.633 -1.964 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.649 -2.575 -2.991 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.760 -3.372 -2.731 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.903 -2.997 -3.348 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.055 -3.991 -3.213 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.701 -2.407 -3.128 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.971 -0.604 -4.738 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.865 -1.564 -4.887 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.486 3.204 0.206 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.937 1.659 1.273 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.684 1.627 1.973 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.166 2.458 0.164 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.387 2.626 -0.771 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 2.353 -0.123 0.958 0.00 0.00 +0.126 A ATOM 33 N LIG 1 2.409 -0.776 2.133 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 1.384 -0.621 2.997 0.00 0.00 +0.235 A ATOM 35 F LIG 1 1.483 -1.285 4.161 0.00 0.00 -0.182 F ATOM 36 C LIG 1 0.270 0.167 2.759 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.966 0.297 3.957 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 0.196 0.846 1.542 0.00 0.00 +0.060 A ATOM 39 C LIG 1 1.250 0.680 0.639 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 N LIG 1 6.366 0.076 -0.369 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 5.645 -1.208 -0.552 0.00 0.00 +0.106 C ATOM 42 C LIG 1 4.348 -1.386 0.297 0.00 0.00 +0.086 C ATOM 43 C LIG 1 3.709 -2.734 -0.057 0.00 0.00 +0.029 C ATOM 44 N LIG 1 3.385 -0.284 0.022 0.00 0.00 -0.310 N ATOM 45 C LIG 1 4.008 0.981 -0.434 0.00 0.00 +0.122 C ATOM 46 C LIG 1 5.441 1.120 0.125 0.00 0.00 +0.103 C BRANCH 40 47 ATOM 47 C LIG 1 7.536 -0.047 0.519 0.00 0.00 +0.115 C BRANCH 47 48 ATOM 48 C LIG 1 8.877 -0.291 -0.218 0.00 0.00 +0.129 C ATOM 49 C LIG 1 8.923 -1.612 -0.980 0.00 0.00 +0.039 C BRANCH 48 51 ATOM 50 C LIG 1 11.178 0.113 0.285 0.00 0.00 +0.194 C ATOM 51 O LIG 1 9.908 -0.285 0.786 0.00 0.00 -0.379 OA ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10