REMARK Name = BDB029158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.566 1.237 -1.290 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.869 -0.025 -1.728 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.009 -0.441 -1.077 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.516 -1.766 -1.359 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.756 -2.447 -2.318 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.616 -1.894 -2.885 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.178 -3.783 -2.680 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.502 -2.239 -0.802 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.425 0.608 -0.216 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.131 -0.713 -2.632 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.508 1.635 -0.371 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.577 0.699 0.659 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.433 0.925 2.028 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.217 1.067 2.577 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.555 0.995 2.843 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.418 1.210 4.162 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.840 0.850 2.318 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.011 0.629 0.946 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.869 0.553 0.127 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.336 0.477 0.275 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.432 0.376 -0.942 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.450 0.459 1.060 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.355 0.385 0.619 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.388 0.589 2.065 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.906 0.936 3.181 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.541 1.083 4.078 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.457 2.046 -1.766 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.315 0.400 -1.525 0.00 0.00 -0.282 N ATOM 29 H LIG 1 0.676 -0.153 -2.103 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.867 1.650 -1.137 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.464 2.429 -0.397 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.654 -0.416 -0.011 0.00 0.00 +0.124 A ATOM 33 N LIG 1 4.828 -1.665 -0.510 0.00 0.00 -0.237 NA ATOM 34 C LIG 1 3.873 -2.197 -1.305 0.00 0.00 +0.153 A ATOM 35 C LIG 1 2.717 -1.536 -1.647 0.00 0.00 +0.163 A ATOM 36 F LIG 1 1.812 -2.121 -2.446 0.00 0.00 -0.202 F ATOM 37 C LIG 1 2.510 -0.256 -1.151 0.00 0.00 +0.074 A ATOM 38 C LIG 1 3.491 0.298 -0.324 0.00 0.00 +0.069 A BRANCH 32 41 ATOM 39 C LIG 1 7.701 -0.083 -0.566 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.985 -0.546 0.710 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.644 0.085 0.831 0.00 0.00 -0.308 N ATOM 42 C LIG 1 5.658 1.503 1.231 0.00 0.00 +0.135 C ATOM 43 C LIG 1 6.605 1.731 2.421 0.00 0.00 +0.179 C ATOM 44 O LIG 1 7.917 1.208 2.179 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.835 -0.207 1.954 0.00 0.00 +0.182 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7