REMARK Name = BDB050094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.722 -2.146 -0.245 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.631 -2.905 -1.558 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.939 -3.622 -1.981 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -4.571 -4.230 -0.794 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.398 -4.753 -1.079 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -5.009 -3.123 0.103 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -6.103 -2.284 -0.600 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.650 -1.747 -1.895 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -6.289 -0.614 -2.380 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -7.087 0.034 -1.706 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -5.950 -0.178 -3.784 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.914 -2.688 -2.750 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.851 -2.226 0.496 0.00 0.00 +0.036 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 0.799 0.049 0.894 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.264 -0.927 1.737 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.879 -1.644 1.371 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.515 -1.391 0.150 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.965 -0.423 -0.701 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.185 0.290 -0.334 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 1.907 0.680 1.383 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 2.407 1.829 0.697 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 3.454 1.440 -0.346 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 4.695 0.811 0.282 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 5.353 1.786 1.091 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.523 1.256 1.725 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 8.400 0.091 0.448 0.00 0.00 +0.125 A ATOM 27 C LIG 1 7.708 1.268 0.789 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.132 2.496 0.251 0.00 0.00 +0.009 A ATOM 29 C LIG 1 9.229 2.560 -0.605 0.00 0.00 +0.001 A ATOM 30 C LIG 1 9.914 1.397 -0.934 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.502 0.167 -0.412 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 8.555 -2.284 0.612 0.00 0.00 +0.277 C ATOM 33 O LIG 1 7.926 -1.069 0.999 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -4.036 -1.547 1.805 0.00 0.00 +0.242 C ATOM 35 N LIG 1 -4.102 -0.188 1.853 0.00 0.00 -0.307 N ATOM 36 H LIG 1 -4.307 0.148 2.785 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -4.161 -2.208 2.833 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.381 0.730 0.762 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 C LIG 1 -4.022 2.146 1.140 0.00 0.00 -0.012 A ATOM 40 C LIG 1 -4.957 3.191 1.212 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 -6.639 2.951 0.898 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -4.550 4.487 1.555 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -3.210 4.758 1.831 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -2.270 3.734 1.768 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.673 2.441 1.426 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 13 34 TORSDOF 12