REMARK Name = BDB041234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.451 -0.642 0.667 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.371 0.020 1.436 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.531 -1.282 1.707 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.798 -1.039 0.545 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.311 -1.253 -0.683 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.583 -1.685 -0.768 0.00 0.00 +0.165 A ATOM 7 N LIG 1 -4.364 -1.946 0.293 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.818 -1.735 1.508 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.116 -1.926 -2.106 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -5.446 -1.719 -2.487 0.00 0.00 +0.058 A ATOM 11 N LIG 1 -5.874 -1.994 -3.752 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -4.974 -2.448 -4.631 0.00 0.00 +0.221 A ATOM 13 N LIG 1 -3.680 -2.659 -4.383 0.00 0.00 -0.243 NA ATOM 14 C LIG 1 -3.288 -2.389 -3.121 0.00 0.00 +0.126 A BRANCH 10 15 ATOM 15 C LIG 1 -6.495 -1.162 -1.540 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -6.426 0.284 -1.100 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -7.512 -0.155 -2.034 0.00 0.00 +0.010 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -2.655 -1.399 4.075 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.931 -1.030 2.909 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.163 -0.153 -0.559 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.560 0.338 -0.250 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.539 -0.553 0.211 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.833 -0.107 0.495 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.170 1.242 0.329 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.198 2.129 -0.151 0.00 0.00 +0.012 A ATOM 26 C LIG 1 1.903 1.685 -0.431 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.517 1.736 0.616 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.179 1.601 1.818 0.00 0.00 -0.333 N ATOM 29 C LIG 1 5.662 1.014 3.030 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.409 2.186 1.697 0.00 0.00 +0.116 A ATOM 31 C LIG 1 7.457 2.689 0.413 0.00 0.00 +0.125 A ATOM 32 N LIG 1 6.266 2.416 -0.234 0.00 0.00 -0.227 NA BRANCH 31 33 ATOM 33 C LIG 1 8.564 3.431 -0.260 0.00 0.00 +0.391 C ATOM 34 F LIG 1 9.734 2.737 -0.194 0.00 0.00 -0.202 F ATOM 35 F LIG 1 8.801 4.622 0.355 0.00 0.00 -0.202 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8