REMARK Name = BDB030722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.752 0.704 0.437 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.208 1.907 1.027 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.280 2.918 1.306 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.927 2.743 1.006 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.480 1.550 0.418 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.399 0.529 0.135 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.592 2.047 1.297 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.918 2.304 2.723 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.518 3.712 2.944 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.742 3.967 2.153 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.996 5.401 2.045 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.680 3.314 0.826 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.255 2.966 0.341 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.898 1.391 0.120 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.803 2.366 0.398 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.003 1.953 0.016 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.869 0.697 -0.520 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.544 0.326 -0.459 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.984 -0.073 -1.050 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.196 0.573 -0.948 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.207 1.482 -0.496 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.849 -1.193 -1.532 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.442 -0.029 -1.374 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.987 -0.993 -0.323 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.264 -1.708 -0.785 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.364 -0.794 -1.131 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.963 -0.124 0.047 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.835 -1.043 0.922 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.866 -1.675 0.153 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.306 -2.412 -0.940 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.451 -1.508 -1.844 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.611 -1.524 -0.348 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.746 -0.270 0.200 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.661 0.038 0.527 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.572 -2.020 -0.770 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -8.405 -4.688 -1.210 0.00 0.00 +0.046 C ATOM 37 C LIG 1 -7.179 -3.839 -1.007 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -6.175 -3.754 -1.985 0.00 0.00 +0.028 A ATOM 39 C LIG 1 -5.012 -3.028 -1.696 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -4.873 -2.299 -0.502 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -5.892 -2.359 0.452 0.00 0.00 +0.053 A ATOM 42 CL LIG 1 -5.808 -1.578 1.991 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -7.034 -3.127 0.196 0.00 0.00 +0.026 A BRANCH 38 44 ATOM 44 N LIG 1 -6.209 -4.545 -3.140 0.00 0.00 -0.358 N ATOM 45 H LIG 1 -7.138 -4.768 -3.480 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -5.594 -4.230 -3.885 0.00 0.00 +0.142 HD ENDBRANCH 38 44 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10