REMARK Name = BDB063135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.324 0.961 1.880 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.733 -0.284 1.778 0.00 0.00 +0.126 A ATOM 3 N LIG 1 0.552 -0.477 1.388 0.00 0.00 -0.239 NA ATOM 4 C LIG 1 1.313 0.612 1.117 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.791 1.898 1.235 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.538 2.077 1.626 0.00 0.00 +0.018 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.132 -1.160 -0.467 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -6.014 -0.671 0.178 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -4.840 -0.162 -0.531 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -3.563 -0.217 0.320 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -3.723 0.417 1.639 0.00 0.00 -0.294 N ATOM 12 C LIG 1 -2.724 1.116 2.310 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -2.949 1.867 3.256 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -5.090 0.515 2.161 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -6.005 -0.597 1.638 0.00 0.00 +0.130 C ATOM 16 O LIG 1 -8.116 -1.601 0.114 0.00 0.00 -0.226 OA BRANCH 7 17 ATOM 17 O LIG 1 -7.017 -1.087 -1.821 0.00 0.00 -0.451 OA BRANCH 17 19 ATOM 18 C LIG 1 -9.164 -0.470 -2.755 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -8.137 -1.572 -2.575 0.00 0.00 +0.230 C ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 12 BRANCH 4 20 ATOM 20 N LIG 1 2.608 0.329 0.730 0.00 0.00 -0.268 N ATOM 21 H LIG 1 2.804 -0.660 0.715 0.00 0.00 +0.156 HD BRANCH 20 22 ATOM 22 C LIG 1 3.705 1.085 0.363 0.00 0.00 +0.221 A ATOM 23 N LIG 1 4.812 0.383 0.062 0.00 0.00 -0.211 NA ATOM 24 C LIG 1 5.934 1.054 -0.312 0.00 0.00 +0.111 A ATOM 25 C LIG 1 5.950 2.432 -0.377 0.00 0.00 +0.167 A ATOM 26 F LIG 1 7.035 3.140 -0.717 0.00 0.00 -0.202 F ATOM 27 C LIG 1 4.780 3.070 -0.053 0.00 0.00 +0.155 A ATOM 28 N LIG 1 3.655 2.424 0.311 0.00 0.00 -0.220 NA BRANCH 24 29 ATOM 29 C LIG 1 7.101 0.202 -0.627 0.00 0.00 +0.005 A ATOM 30 C LIG 1 7.292 -1.020 0.053 0.00 0.00 +0.039 A ATOM 31 C LIG 1 8.395 -1.855 -0.227 0.00 0.00 +0.079 A ATOM 32 C LIG 1 9.306 -1.456 -1.204 0.00 0.00 +0.039 A ATOM 33 S LIG 1 10.542 -2.648 -1.343 0.00 0.00 -0.075 S ATOM 34 C LIG 1 9.776 -3.569 -0.119 0.00 0.00 +0.157 A ATOM 35 C LIG 1 9.150 -0.255 -1.909 0.00 0.00 +0.018 A ATOM 36 N LIG 1 8.675 -3.066 0.388 0.00 0.00 -0.247 NA ATOM 37 C LIG 1 8.044 0.554 -1.607 0.00 0.00 +0.011 A ENDBRANCH 24 29 ENDBRANCH 20 22 ENDBRANCH 4 20 TORSDOF 6