REMARK Name = BDB007390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.067 -1.086 -1.358 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.534 -1.216 0.119 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.716 -0.203 0.237 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.782 -0.484 1.281 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.680 0.451 2.311 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.508 0.453 3.414 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.493 -0.531 3.466 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -6.635 -1.470 2.432 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.565 -0.588 4.812 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.673 1.354 2.030 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.410 2.146 2.599 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -5.779 -1.446 1.324 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.080 1.090 0.804 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.170 1.743 0.324 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.230 -0.122 -1.204 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -3.059 -0.239 -2.082 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.606 0.675 -2.210 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -2.839 -2.651 0.535 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.492 -3.071 1.830 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.879 -2.203 2.651 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.768 -4.364 2.275 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.331 -4.857 3.865 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -3.401 -5.269 1.427 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.758 -4.873 0.138 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.484 -3.575 -0.304 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 0.347 -1.188 -0.867 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.086 -1.940 -0.242 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.657 -0.461 -1.482 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.445 0.572 -2.115 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 4.313 0.095 -0.075 0.00 0.00 +0.177 C ATOM 31 C LIG 1 3.191 0.968 0.503 0.00 0.00 +0.046 C ATOM 32 C LIG 1 1.803 0.331 0.410 0.00 0.00 +0.026 C ATOM 33 C LIG 1 1.698 -0.657 -0.755 0.00 0.00 +0.073 C ATOM 34 C LIG 1 2.711 -1.802 -0.604 0.00 0.00 +0.026 C ATOM 35 C LIG 1 3.999 -1.388 0.108 0.00 0.00 +0.046 C BRANCH 30 36 ATOM 36 O LIG 1 5.549 0.364 0.609 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 6.221 1.484 0.207 0.00 0.00 +0.324 C ATOM 38 O LIG 1 5.860 2.238 -0.688 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 7.516 1.658 1.012 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 N LIG 1 7.192 1.675 2.462 0.00 0.00 -0.318 NA ATOM 41 H LIG 1 6.737 0.792 2.700 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 8.056 1.709 3.001 0.00 0.00 +0.119 HD ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 C LIG 1 8.544 0.549 0.729 0.00 0.00 +0.033 C BRANCH 43 45 ATOM 44 C LIG 1 9.672 1.813 -1.192 0.00 0.00 +0.007 C ATOM 45 C LIG 1 9.142 0.471 -0.693 0.00 0.00 -0.015 C ATOM 46 C LIG 1 8.195 -0.151 -1.718 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 47 ATOM 47 C LIG 1 -5.320 0.884 -1.641 0.00 0.00 +0.026 C BRANCH 47 48 ATOM 48 C LIG 1 -5.152 2.422 -1.827 0.00 0.00 -0.036 C ATOM 49 C LIG 1 -3.879 2.826 -2.579 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -5.232 3.191 -0.497 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -6.361 2.898 -2.677 0.00 0.00 +0.010 C ENDBRANCH 47 48 ENDBRANCH 15 47 TORSDOF 11