REMARK Name = BDB054050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.523 -1.338 -1.516 0.00 0.00 -0.241 N ATOM 2 C LIG 1 0.900 -2.045 -0.362 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -0.255 -2.256 0.401 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -0.238 -2.928 1.611 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.987 -3.432 2.055 0.00 0.00 +0.132 A ATOM 6 C LIG 1 2.142 -3.267 1.262 0.00 0.00 +0.048 A ATOM 7 N LIG 1 -1.344 -1.720 -0.300 0.00 0.00 -0.287 N ATOM 8 C LIG 1 2.105 -2.585 0.039 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -0.882 -1.153 -1.514 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -1.591 -0.580 -2.327 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.201 0.709 -3.091 0.00 0.00 +0.124 A ATOM 12 C LIG 1 4.303 0.376 -4.112 0.00 0.00 +0.095 A ATOM 13 C LIG 1 3.069 -0.138 -3.724 0.00 0.00 +0.173 A ATOM 14 C LIG 1 2.685 -0.368 -2.416 0.00 0.00 +0.066 A ATOM 15 C LIG 1 1.361 -0.906 -2.529 0.00 0.00 +0.192 A ATOM 16 N LIG 1 0.974 -0.903 -3.816 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 3.585 0.009 -1.398 0.00 0.00 +0.019 A ATOM 18 O LIG 1 2.052 -0.469 -4.556 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 4.841 0.534 -1.752 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 7.347 1.597 -2.557 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.394 1.210 -3.539 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 O LIG 1 1.204 -4.119 3.217 0.00 0.00 -0.406 OA BRANCH 22 23 ATOM 23 C LIG 1 0.100 -4.331 4.081 0.00 0.00 +0.575 C ATOM 24 F LIG 1 0.520 -5.009 5.170 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -0.428 -3.157 4.490 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -0.858 -5.062 3.470 0.00 0.00 -0.133 F ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 7 27 ATOM 27 C LIG 1 -2.716 -1.687 0.137 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -2.984 -0.564 1.114 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -2.884 0.774 0.697 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -3.128 1.817 1.594 0.00 0.00 +0.140 A ATOM 31 C LIG 1 -3.435 1.533 2.927 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 -3.684 2.792 4.077 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -3.546 0.208 3.349 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -3.329 -0.836 2.446 0.00 0.00 +0.007 A BRANCH 30 35 ATOM 35 O LIG 1 -2.987 3.114 1.167 0.00 0.00 -0.476 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.154 3.571 0.454 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -3.808 3.736 -1.020 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -4.567 4.936 1.011 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -5.536 5.573 0.621 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.742 5.397 1.982 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -3.047 4.729 2.176 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 10