REMARK Name = BDB007451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 0.501 -0.526 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.710 -0.778 0.333 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.501 -1.847 -0.397 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.649 -2.155 0.339 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -4.564 -3.106 -0.063 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -4.303 -3.760 -1.264 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.164 -3.457 -2.022 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -2.942 -4.099 -3.177 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -5.164 -4.691 -1.699 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -3.707 -1.371 1.477 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.431 -1.400 2.181 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.250 -2.492 -1.599 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.618 -0.516 1.565 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.427 0.301 2.452 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.279 -1.136 0.852 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.608 -0.036 0.237 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.300 1.129 0.019 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.532 1.523 0.941 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.162 -2.582 0.673 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.383 -3.554 1.532 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -1.262 -3.168 2.471 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -0.047 -4.903 1.418 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -0.750 -6.074 2.466 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 0.857 -5.312 0.443 0.00 0.00 +0.023 A ATOM 25 C LIG 1 1.420 -4.365 -0.412 0.00 0.00 +0.002 A ATOM 26 C LIG 1 1.077 -3.012 -0.299 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.796 0.363 1.129 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.183 1.676 0.960 0.00 0.00 -0.314 N ATOM 29 H LIG 1 1.650 2.227 0.290 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.382 -0.424 1.864 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.340 2.240 1.617 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.616 1.983 0.819 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 5.875 2.409 1.581 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 5.822 3.801 1.890 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 5.284 3.909 2.693 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 7.143 2.141 0.757 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 7.324 0.754 0.496 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.470 0.313 1.350 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.723 1.466 -0.577 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.692 1.969 -3.080 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.710 2.579 -1.668 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.008 3.400 -1.514 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.519 3.538 -1.517 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10