REMARK Name = BDB030708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.901 -1.480 0.785 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.097 -0.410 0.321 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.710 -0.553 0.223 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.101 -1.761 0.588 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.892 -2.823 1.050 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -3.279 -2.682 1.144 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -8.467 -4.030 0.599 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.948 -2.728 1.008 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -7.504 -1.921 -0.150 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.973 -1.873 -0.357 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.303 -1.301 0.838 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.949 -1.650 2.128 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.869 -2.886 2.008 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.305 -1.925 0.496 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.911 -3.083 0.846 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.216 -2.952 0.655 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.463 -1.689 0.179 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.256 -1.023 0.071 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.812 -1.226 -0.136 0.00 0.00 +0.266 C ATOM 20 N LIG 1 3.909 0.101 -0.522 0.00 0.00 -0.310 N ATOM 21 H LIG 1 3.092 0.692 -0.505 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.796 -1.956 -0.056 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.189 0.709 -0.833 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 5.950 1.099 0.433 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.262 1.836 0.137 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.197 1.092 -0.718 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.386 1.899 -1.070 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.627 1.560 -0.230 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.037 0.193 -0.356 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.950 -0.694 -0.662 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.606 -0.197 -0.109 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.787 0.773 -0.010 0.00 0.00 -0.279 N ATOM 33 H LIG 1 -4.795 0.701 0.147 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.294 1.977 -0.466 0.00 0.00 +0.270 C ATOM 35 O LIG 1 -2.110 2.250 -0.649 0.00 0.00 -0.268 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.356 3.008 -0.724 0.00 0.00 +0.168 A ATOM 37 C LIG 1 -4.063 4.267 -1.270 0.00 0.00 +0.060 A ATOM 38 C LIG 1 -5.144 5.124 -1.486 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -6.405 4.716 -1.095 0.00 0.00 +0.153 A ATOM 40 CL LIG 1 -7.776 5.717 -1.313 0.00 0.00 -0.060 Cl ATOM 41 N LIG 1 -6.650 3.515 -0.536 0.00 0.00 -0.137 NA ATOM 42 N LIG 1 -5.615 2.644 -0.353 0.00 0.00 -0.141 NA BRANCH 37 43 ATOM 43 N LIG 1 -2.809 4.620 -1.804 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -2.583 5.609 -1.782 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -2.047 4.032 -1.443 0.00 0.00 +0.142 HD ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10