REMARK Name = BDB038453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.889 -2.360 -0.558 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.613 -1.985 -0.369 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.325 -1.006 0.506 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.336 -0.353 1.208 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.674 -0.718 1.008 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.935 -1.769 0.128 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.028 -0.645 0.692 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.098 -1.189 -0.019 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.145 -1.997 -0.927 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.317 -0.573 0.527 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.632 -0.781 0.158 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.631 -0.066 0.838 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.266 0.832 1.869 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.919 1.036 2.230 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.954 0.312 1.536 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.467 0.313 1.686 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.527 1.996 3.321 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.677 2.962 2.873 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.578 2.648 3.886 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.873 1.375 4.340 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.089 -0.268 0.469 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.368 0.097 -0.927 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 6.372 1.557 -1.152 0.00 0.00 +0.116 C ATOM 24 C LIG 1 7.826 2.030 -1.011 0.00 0.00 +0.130 C ATOM 25 C LIG 1 8.654 0.758 -0.891 0.00 0.00 +0.048 C ATOM 26 C LIG 1 7.708 -0.338 -1.347 0.00 0.00 +0.087 C BRANCH 24 27 ATOM 27 O LIG 1 8.011 2.853 0.135 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 7.732 2.347 0.916 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.771 -0.005 1.692 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.839 0.613 0.992 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -6.875 1.237 1.708 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.856 1.283 3.101 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.806 0.696 3.796 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.778 0.055 3.100 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -5.930 0.615 -0.468 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -5.100 1.282 -1.335 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -4.007 2.164 -1.027 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.528 0.974 -2.591 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.573 0.186 -2.517 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.837 -0.026 -1.184 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.081 -3.396 -1.471 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -2.139 -3.588 -1.818 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -4.001 -4.219 -3.565 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.014 -3.086 -2.551 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 9