REMARK Name = BDB021195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.096 0.045 0.355 0.00 0.00 +0.045 A ATOM 2 C LIG 1 -0.360 0.725 1.363 0.00 0.00 +0.151 A ATOM 3 N LIG 1 0.994 0.890 1.142 0.00 0.00 -0.270 N ATOM 4 C LIG 1 1.507 1.530 2.247 0.00 0.00 +0.134 A ATOM 5 C LIG 1 0.425 1.745 3.071 0.00 0.00 +0.159 A ATOM 6 C LIG 1 1.638 0.446 -0.032 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.940 -0.161 -0.954 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.730 1.253 2.515 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -0.408 -0.348 -0.737 0.00 0.00 +0.126 A ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -5.325 -0.626 0.544 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -4.808 0.652 0.354 0.00 0.00 +0.136 A ATOM 12 F LIG 1 -5.617 1.713 0.225 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.431 0.855 0.290 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -2.546 -0.227 0.432 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -3.076 -1.512 0.661 0.00 0.00 +0.050 A ATOM 16 CL LIG 1 -2.061 -2.893 0.893 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.459 -1.710 0.721 0.00 0.00 +0.036 A BRANCH 10 20 ATOM 18 C LIG 1 -9.058 -0.555 -0.172 0.00 0.00 +0.132 C ATOM 19 N LIG 1 -7.622 -0.469 -0.379 0.00 0.00 -0.304 N ATOM 20 C LIG 1 -6.776 -0.857 0.656 0.00 0.00 +0.249 C ATOM 21 O LIG 1 -7.165 -1.419 1.678 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 -7.193 -0.006 -1.691 0.00 0.00 +0.132 C ENDBRANCH 10 20 ENDBRANCH 1 14 BRANCH 5 23 ATOM 23 C LIG 1 0.429 2.387 4.351 0.00 0.00 +0.121 C ATOM 24 N LIG 1 0.475 2.919 5.383 0.00 0.00 -0.189 NA ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 N LIG 1 2.991 0.669 -0.167 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.397 1.425 0.372 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 3.666 0.449 -1.435 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 5.151 0.505 -1.224 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.848 -0.508 -0.571 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.350 -1.753 0.064 0.00 0.00 +0.080 C ATOM 31 C LIG 1 6.684 -2.467 0.284 0.00 0.00 +0.234 C ATOM 32 O LIG 1 7.746 -1.485 0.314 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 7.217 -0.415 -0.360 0.00 0.00 +0.124 A ATOM 34 C LIG 1 7.955 0.674 -0.777 0.00 0.00 +0.049 A ATOM 35 C LIG 1 7.280 1.699 -1.440 0.00 0.00 +0.042 A ATOM 36 C LIG 1 5.898 1.609 -1.655 0.00 0.00 +0.129 A ATOM 37 F LIG 1 5.282 2.624 -2.277 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6