REMARK Name = BDB023655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.198 -0.724 -0.016 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.513 0.148 0.849 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.145 -0.015 1.011 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.226 0.812 1.790 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.038 0.313 1.570 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.050 -0.910 0.758 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.577 1.753 2.476 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.408 -1.004 0.373 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.063 -1.849 -0.495 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.392 -2.794 -1.165 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.440 -1.717 -0.691 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.037 -0.787 -0.415 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.344 -1.309 -0.322 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.266 -1.149 -1.361 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.901 -0.452 -2.508 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.043 -0.232 -3.774 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.623 0.084 -2.626 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.702 -0.076 -1.586 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.701 -0.595 -0.273 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.804 0.375 -1.437 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.363 -0.060 -2.631 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.336 0.981 -3.433 0.00 0.00 +0.199 A ATOM 23 N LIG 1 4.801 2.072 -2.814 0.00 0.00 -0.339 N ATOM 24 C LIG 1 4.626 3.372 -3.408 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.467 1.713 -1.540 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.554 -1.090 2.107 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.561 -0.128 0.922 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 5.213 -1.880 -0.671 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.637 -1.706 -1.537 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.435 -1.934 1.688 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.186 -3.283 1.308 0.00 0.00 +0.191 C BRANCH 31 32 ATOM 32 C LIG 1 -1.957 -4.208 2.246 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 O LIG 1 -1.767 -5.572 1.896 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 -2.127 -5.703 1.002 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 35 ATOM 35 C LIG 1 -2.232 0.904 2.156 0.00 0.00 +0.170 C BRANCH 35 36 ATOM 36 C LIG 1 -2.987 1.821 1.205 0.00 0.00 +0.100 A ATOM 37 C LIG 1 -4.392 1.860 1.218 0.00 0.00 +0.144 A ATOM 38 C LIG 1 -5.034 2.711 0.314 0.00 0.00 +0.069 A ATOM 39 C LIG 1 -4.276 3.495 -0.549 0.00 0.00 +0.063 A ATOM 40 CL LIG 1 -5.041 4.543 -1.674 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -2.897 3.416 -0.482 0.00 0.00 +0.131 A ATOM 42 N LIG 1 -2.238 2.604 0.373 0.00 0.00 -0.253 NA BRANCH 37 43 ATOM 43 O LIG 1 -5.032 1.047 2.114 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -6.454 1.076 2.129 0.00 0.00 +0.277 C ENDBRANCH 37 43 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12