REMARK Name = BDB029172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.726 0.129 1.008 0.00 0.00 +0.017 A ATOM 2 C LIG 1 1.628 0.478 0.177 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.471 0.166 0.858 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.804 0.354 0.447 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -0.885 0.904 -0.730 0.00 0.00 +0.204 A ATOM 6 N LIG 1 0.187 1.266 -1.537 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -0.041 1.907 -2.813 0.00 0.00 +0.153 C ATOM 8 N LIG 1 0.823 -0.358 2.075 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.517 1.082 -1.133 0.00 0.00 +0.263 A ATOM 10 O LIG 1 2.488 1.413 -1.805 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 2.195 -0.372 2.186 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 6.136 -0.214 -0.535 0.00 0.00 +0.198 A ATOM 13 C LIG 1 4.776 -0.411 -0.267 0.00 0.00 +0.176 A ATOM 14 F LIG 1 4.049 -1.273 -0.998 0.00 0.00 -0.201 F ATOM 15 C LIG 1 4.147 0.282 0.774 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.888 1.163 1.572 0.00 0.00 +0.028 A ATOM 17 C LIG 1 6.255 1.376 1.325 0.00 0.00 +0.082 A ATOM 18 C LIG 1 6.863 0.688 0.265 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 6.960 2.341 2.217 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.438 2.759 3.244 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.209 2.749 1.852 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.740 3.292 2.517 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.700 2.262 1.108 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 6.227 -1.794 -2.321 0.00 0.00 +0.277 C ATOM 25 O LIG 1 6.884 -0.812 -1.522 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 8.200 0.859 -0.022 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 8.366 0.292 -0.804 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 -0.122 -0.758 3.110 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.631 -2.165 2.851 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -1.903 -2.409 2.390 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.920 -3.300 1.904 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 0.123 -3.139 2.957 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.936 -1.488 2.120 0.00 0.00 +0.060 A ATOM 34 C LIG 1 -3.445 -0.584 3.049 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 -3.023 -0.612 4.723 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 -4.426 0.282 2.605 0.00 0.00 +0.235 A ATOM 37 F LIG 1 -4.950 1.179 3.458 0.00 0.00 -0.182 F ATOM 38 N LIG 1 -4.932 0.284 1.352 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 -4.502 -0.634 0.463 0.00 0.00 +0.127 A ATOM 40 C LIG 1 -3.514 -1.544 0.843 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 -5.030 -0.596 -0.822 0.00 0.00 -0.308 N ATOM 42 C LIG 1 -6.199 0.291 -1.051 0.00 0.00 +0.097 C ATOM 43 C LIG 1 -5.717 1.634 -1.603 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -7.207 -0.386 -2.005 0.00 0.00 +0.182 C ATOM 45 O LIG 1 -6.658 -0.784 -3.264 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 -5.330 -1.311 -3.170 0.00 0.00 +0.179 C ATOM 47 C LIG 1 -4.890 -1.724 -1.756 0.00 0.00 +0.135 C ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8