REMARK Name = BDB007421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.433 -0.105 -0.467 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.616 1.342 -1.004 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.834 2.018 -0.404 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.721 2.366 -1.427 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -4.920 3.005 -1.194 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -5.231 3.292 0.133 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -4.360 2.942 1.173 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.689 3.224 2.442 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -6.388 3.908 0.411 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -3.210 1.970 -2.651 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.647 2.114 -3.551 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.150 2.298 0.917 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.974 1.354 -2.515 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.308 0.891 -3.427 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.220 2.022 -0.822 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.619 0.924 -0.142 0.00 0.00 +0.150 C ATOM 17 N LIG 1 0.014 -0.366 -0.593 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.223 -0.478 -1.594 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.221 3.406 -0.189 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.673 4.492 -0.960 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -1.080 4.267 -2.220 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -0.724 5.787 -0.443 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -1.309 7.092 -1.402 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -0.309 6.029 0.862 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.157 4.971 1.642 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.203 3.671 1.122 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.112 0.957 -0.506 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.734 -0.257 -0.280 0.00 0.00 -0.313 N ATOM 29 H LIG 1 2.090 -1.044 -0.230 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.696 1.963 -0.888 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.093 -0.500 -0.730 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 4.747 -1.662 0.040 0.00 0.00 +0.103 C BRANCH 32 33 ATOM 33 N LIG 1 6.074 -2.046 -0.470 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 6.595 -3.251 0.213 0.00 0.00 +0.112 C ATOM 35 C LIG 1 7.616 -2.937 1.318 0.00 0.00 +0.175 C ATOM 36 O LIG 1 8.768 -2.230 0.839 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 8.498 -1.441 -0.329 0.00 0.00 +0.175 C ATOM 38 C LIG 1 7.048 -0.934 -0.377 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.306 -1.191 -1.132 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.374 -2.595 -0.449 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -1.022 -3.333 -0.579 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -3.414 -3.430 -1.224 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -2.730 -2.534 1.069 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -5.223 -2.784 1.569 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -4.041 -1.815 1.466 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -3.864 -1.121 2.823 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 9