REMARK Name = BDB047474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.168 0.616 -0.220 0.00 0.00 -0.295 N ATOM 2 H LIG 1 0.355 0.519 -1.213 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 12 ATOM 3 C LIG 1 7.576 -0.130 -1.653 0.00 0.00 +0.124 A ATOM 4 C LIG 1 6.827 0.060 -0.495 0.00 0.00 +0.092 A ATOM 5 C LIG 1 5.477 0.450 -0.564 0.00 0.00 +0.139 A ATOM 6 O LIG 1 4.892 0.615 0.671 0.00 0.00 -0.436 OA ATOM 7 C LIG 1 3.624 0.104 0.839 0.00 0.00 +0.247 A ATOM 8 C LIG 1 2.556 0.666 0.156 0.00 0.00 +0.131 A ATOM 9 N LIG 1 2.740 1.651 -0.839 0.00 0.00 -0.333 N ATOM 10 H LIG 1 1.855 2.097 -1.071 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 3.433 1.129 -2.011 0.00 0.00 +0.140 C ATOM 12 C LIG 1 1.303 0.141 0.496 0.00 0.00 +0.151 A ATOM 13 N LIG 1 1.151 -0.797 1.450 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 2.266 -1.235 2.054 0.00 0.00 +0.227 A ATOM 15 N LIG 1 3.512 -0.833 1.799 0.00 0.00 -0.199 NA ATOM 16 C LIG 1 4.864 0.695 -1.800 0.00 0.00 +0.012 A ATOM 17 C LIG 1 5.636 0.488 -2.962 0.00 0.00 +0.012 A ATOM 18 C LIG 1 6.970 0.082 -2.887 0.00 0.00 +0.046 A BRANCH 3 20 ATOM 19 C LIG 1 9.547 -0.744 -0.475 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.886 -0.516 -1.714 0.00 0.00 -0.495 OA ENDBRANCH 3 20 ENDBRANCH 1 12 BRANCH 1 21 ATOM 21 C LIG 1 -1.186 0.397 0.084 0.00 0.00 +0.069 A ATOM 22 C LIG 1 -1.697 0.171 1.348 0.00 0.00 +0.139 A ATOM 23 N LIG 1 -3.014 0.040 1.639 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -3.870 0.167 0.614 0.00 0.00 +0.222 A ATOM 25 N LIG 1 -3.499 0.419 -0.642 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 -2.175 0.543 -0.872 0.00 0.00 +0.139 A BRANCH 24 27 ATOM 27 N LIG 1 -5.199 0.006 0.972 0.00 0.00 -0.250 N ATOM 28 H LIG 1 -5.307 -0.160 1.959 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -6.282 0.138 0.142 0.00 0.00 +0.251 C ATOM 30 O LIG 1 -6.276 0.466 -1.038 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -7.602 -0.119 0.787 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -7.755 -1.061 1.810 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -9.014 -1.259 2.369 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -9.161 -2.159 3.349 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -10.123 -0.546 1.925 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -9.978 0.380 0.895 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -8.721 0.590 0.323 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 5