REMARK Name = BDB005286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.975 0.145 -0.714 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.591 1.513 -0.759 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -1.662 2.538 -0.403 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.823 3.744 -0.320 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.421 1.841 -0.172 0.00 0.00 +0.150 A ATOM 6 N LIG 1 0.847 2.131 0.194 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.484 0.961 0.191 0.00 0.00 +0.149 A ATOM 8 N LIG 1 0.614 -0.084 -0.141 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.590 0.510 -0.364 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.941 1.738 -1.172 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.554 2.995 -1.038 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.879 3.203 -1.442 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.593 4.759 -1.248 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.611 2.158 -1.988 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.881 2.333 -2.382 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.032 0.906 -2.136 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.708 0.700 -1.732 0.00 0.00 +0.026 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -3.735 -2.508 2.203 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -3.447 -1.198 2.572 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.883 -0.334 1.631 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -2.609 -0.775 0.321 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -2.909 -2.108 -0.020 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.473 -2.974 0.918 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -4.759 -4.104 3.922 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -4.292 -3.371 3.136 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 2.888 0.830 0.542 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.919 0.757 -0.372 0.00 0.00 +0.230 A ATOM 28 N LIG 1 5.219 0.632 -0.032 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.508 0.640 1.275 0.00 0.00 +0.218 A ATOM 30 N LIG 1 4.589 0.736 2.243 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 3.301 0.852 1.854 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 6.821 0.538 1.707 0.00 0.00 -0.316 N ATOM 33 H LIG 1 6.778 0.286 2.689 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 7.671 -0.290 0.883 0.00 0.00 +0.128 C ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 3.585 0.755 -1.716 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.706 0.957 -2.572 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 0.854 -1.522 -0.169 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.090 -2.100 1.226 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.928 -1.966 -1.159 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 7