REMARK Name = BDB044684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.306 -0.461 1.381 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.459 -0.314 0.423 0.00 0.00 +0.130 A ATOM 3 N LIG 1 1.477 -0.897 -0.823 0.00 0.00 -0.331 N ATOM 4 H LIG 1 0.768 -1.509 -1.205 0.00 0.00 +0.168 HD ATOM 5 C LIG 1 2.650 -0.554 -1.421 0.00 0.00 +0.134 A ATOM 6 CL LIG 1 2.966 -1.221 -2.945 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 3.309 0.271 -0.544 0.00 0.00 +0.108 A ATOM 8 N LIG 1 2.552 0.405 0.608 0.00 0.00 -0.229 NA BRANCH 7 9 ATOM 9 C LIG 1 4.609 0.906 -0.696 0.00 0.00 +0.005 A ATOM 10 C LIG 1 5.374 1.143 0.460 0.00 0.00 +0.038 A ATOM 11 C LIG 1 6.622 1.759 0.307 0.00 0.00 +0.068 A ATOM 12 C LIG 1 7.130 2.149 -0.925 0.00 0.00 +0.041 A ATOM 13 C LIG 1 8.396 2.717 -0.625 0.00 0.00 +0.146 A ATOM 14 N LIG 1 8.670 2.686 0.675 0.00 0.00 -0.158 NA ATOM 15 C LIG 1 6.354 1.927 -2.077 0.00 0.00 +0.014 A ATOM 16 N LIG 1 7.579 2.118 1.217 0.00 0.00 -0.275 N ATOM 17 H LIG 1 7.550 1.998 2.222 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 5.098 1.311 -1.946 0.00 0.00 +0.011 A BRANCH 13 19 ATOM 19 N LIG 1 9.245 3.218 -1.537 0.00 0.00 -0.341 N ATOM 20 H LIG 1 9.204 2.880 -2.490 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 10.192 3.366 -1.207 0.00 0.00 +0.144 HD ENDBRANCH 13 19 ENDBRANCH 7 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 -2.036 0.336 1.447 0.00 0.00 +0.217 C ATOM 23 N LIG 1 -0.870 0.122 0.740 0.00 0.00 -0.305 N ATOM 24 H LIG 1 -0.683 0.799 0.009 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -2.207 -0.075 2.588 0.00 0.00 -0.275 OA BRANCH 22 29 ATOM 26 C LIG 1 -6.009 0.554 -0.020 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -5.527 1.805 0.742 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.278 1.514 1.566 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -3.087 1.133 0.668 0.00 0.00 +0.075 C ATOM 30 C LIG 1 -3.531 0.387 -0.606 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.837 -0.376 -0.396 0.00 0.00 +0.005 C BRANCH 26 32 ATOM 32 C LIG 1 -6.832 0.927 -1.269 0.00 0.00 +0.081 C BRANCH 32 33 ATOM 33 N LIG 1 -8.027 1.703 -0.954 0.00 0.00 -0.330 NA ATOM 34 H LIG 1 -7.767 2.584 -0.513 0.00 0.00 +0.118 HD ATOM 35 H LIG 1 -8.590 1.202 -0.267 0.00 0.00 +0.118 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 29 ENDBRANCH 1 23 BRANCH 1 36 ATOM 36 C LIG 1 0.148 -1.912 1.905 0.00 0.00 +0.065 C BRANCH 36 37 ATOM 37 C LIG 1 -0.172 -2.970 0.869 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -1.472 -3.109 0.366 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -1.755 -4.059 -0.616 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.743 -4.886 -1.099 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.550 -4.773 -0.592 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.834 -3.825 0.392 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9