REMARK Name = BDB007340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.012 -0.950 1.021 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.264 -0.282 -0.366 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.759 1.151 -0.256 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.918 1.298 -1.020 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.589 2.495 -1.140 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.061 3.588 -0.455 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.901 3.465 0.328 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.848 5.117 -0.566 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.270 0.083 -1.583 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -6.082 -0.086 -2.159 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.241 2.236 0.435 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -4.383 -0.922 -1.226 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -4.467 -2.085 -1.586 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.921 -0.452 -1.148 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.913 -0.753 -0.037 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.685 -1.623 0.896 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.829 -2.528 0.435 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.582 0.622 -2.171 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.794 1.746 -1.891 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.297 1.923 -0.658 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.536 2.711 -2.869 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.415 4.099 -2.496 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.056 2.568 -4.153 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.837 1.455 -4.456 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.097 0.493 -3.476 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.343 -1.497 -0.522 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.010 -2.139 0.502 0.00 0.00 -0.314 N ATOM 28 H LIG 1 0.538 -2.164 1.403 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.738 -1.485 -1.683 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.232 -2.885 0.296 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 3.467 -1.986 0.221 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 3.757 -1.303 1.568 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 4.959 -0.468 1.629 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 6.227 -1.192 1.454 0.00 0.00 +0.100 C ATOM 35 C LIG 1 7.090 -0.708 0.264 0.00 0.00 +0.100 C ATOM 36 N LIG 1 7.373 0.731 0.317 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 6.223 1.522 0.794 0.00 0.00 +0.100 C ATOM 38 C LIG 1 4.885 0.750 0.810 0.00 0.00 +0.100 C BRANCH 36 39 ATOM 39 C LIG 1 8.073 1.339 -0.823 0.00 0.00 +0.057 C ATOM 40 C LIG 1 7.489 1.297 -2.208 0.00 0.00 +0.020 C ATOM 41 C LIG 1 8.753 0.547 -1.905 0.00 0.00 +0.020 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 42 ATOM 42 C LIG 1 -4.011 -1.987 1.591 0.00 0.00 +0.026 C BRANCH 42 44 ATOM 43 C LIG 1 -4.689 -0.701 3.693 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.195 -1.494 2.475 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -5.942 -2.744 2.992 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -6.201 -0.634 1.706 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 9