REMARK Name = BDB041218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.364 1.408 1.128 0.00 0.00 -0.326 N ATOM 2 H LIG 1 0.239 1.342 1.945 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.059 2.039 2.730 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.707 1.350 1.565 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.617 0.701 0.815 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -3.890 0.738 1.239 0.00 0.00 +0.184 A ATOM 7 N LIG 1 -4.332 1.342 2.349 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.395 1.988 3.071 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.870 0.047 0.428 0.00 0.00 +0.148 A ATOM 10 N LIG 1 -4.709 -1.220 -0.093 0.00 0.00 -0.255 N ATOM 11 N LIG 1 -5.754 -1.627 -0.857 0.00 0.00 -0.175 NA ATOM 12 C LIG 1 -6.614 -0.610 -0.786 0.00 0.00 +0.180 A ATOM 13 C LIG 1 -6.122 0.448 -0.002 0.00 0.00 +0.168 A BRANCH 10 14 ATOM 14 C LIG 1 -3.592 -2.145 0.107 0.00 0.00 +0.102 C ATOM 15 C LIG 1 -4.067 -3.539 0.527 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -2.715 -2.217 -1.143 0.00 0.00 +0.032 C ENDBRANCH 10 14 BRANCH 13 17 ATOM 17 O LIG 1 -6.650 1.656 0.306 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -7.960 1.865 -0.203 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 6 9 BRANCH 3 20 ATOM 19 C LIG 1 -1.472 3.539 4.472 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.062 2.655 3.436 0.00 0.00 -0.490 OA ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.021 0.491 0.049 0.00 0.00 +0.106 C BRANCH 21 22 ATOM 22 C LIG 1 1.458 0.655 -0.333 0.00 0.00 +0.009 C ATOM 23 C LIG 1 2.405 0.184 0.789 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.580 -0.653 0.282 0.00 0.00 +0.108 C ATOM 25 N LIG 1 4.157 -0.037 -0.920 0.00 0.00 -0.301 N ATOM 26 C LIG 1 3.223 0.111 -2.052 0.00 0.00 +0.108 C ATOM 27 C LIG 1 1.762 -0.082 -1.641 0.00 0.00 +0.024 C BRANCH 25 28 ATOM 28 C LIG 1 5.408 -0.480 -1.234 0.00 0.00 +0.198 A ATOM 29 N LIG 1 6.284 0.248 -2.005 0.00 0.00 -0.321 N ATOM 30 C LIG 1 6.093 1.583 -2.515 0.00 0.00 +0.151 C ATOM 31 C LIG 1 7.436 -0.479 -2.141 0.00 0.00 +0.120 A ATOM 32 C LIG 1 7.241 -1.632 -1.402 0.00 0.00 +0.163 A ATOM 33 N LIG 1 5.975 -1.597 -0.834 0.00 0.00 -0.210 NA BRANCH 32 34 ATOM 34 C LIG 1 8.183 -2.778 -1.187 0.00 0.00 +0.436 C ATOM 35 F LIG 1 8.318 -3.107 0.125 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.783 -3.901 -1.840 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.436 -2.495 -1.642 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9