REMARK Name = BDB021650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.994 0.263 0.806 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -2.018 0.018 1.774 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.639 0.091 1.492 0.00 0.00 +0.136 A ATOM 4 O LIG 1 0.104 -0.197 2.599 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 1.521 -0.230 2.499 0.00 0.00 +0.248 C ATOM 6 C LIG 1 2.069 1.076 1.953 0.00 0.00 +0.149 C ATOM 7 N LIG 1 2.195 1.003 0.506 0.00 0.00 -0.292 N ATOM 8 C LIG 1 1.167 0.557 -0.315 0.00 0.00 +0.250 C ATOM 9 O LIG 1 1.373 0.286 -1.501 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.229 0.427 0.198 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -1.225 0.660 -0.777 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.591 0.580 -0.481 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 -4.280 0.138 1.249 0.00 0.00 -0.486 OA BRANCH 13 18 ATOM 14 N LIG 1 -8.189 -0.445 -0.042 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 -7.019 -1.328 -0.224 0.00 0.00 +0.125 C ATOM 16 C LIG 1 -5.708 -0.627 -0.596 0.00 0.00 +0.220 C ATOM 17 F LIG 1 -5.838 -0.096 -1.850 0.00 0.00 -0.240 F ATOM 18 C LIG 1 -5.353 0.510 0.371 0.00 0.00 +0.210 C ATOM 19 C LIG 1 -6.543 0.891 1.259 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -7.830 0.896 0.444 0.00 0.00 +0.088 C BRANCH 14 21 ATOM 21 C LIG 1 -9.014 -0.381 -1.264 0.00 0.00 +0.115 C BRANCH 21 23 ATOM 22 C LIG 1 -11.276 -0.379 -0.080 0.00 0.00 +0.039 C ATOM 23 C LIG 1 -10.382 0.320 -1.098 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 O LIG 1 -11.048 0.324 -2.365 0.00 0.00 -0.391 OA ATOM 25 H LIG 1 -11.907 0.763 -2.240 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 14 21 ENDBRANCH 13 18 ENDBRANCH 1 13 BRANCH 7 26 ATOM 26 C LIG 1 3.550 1.087 -0.061 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 4.262 -0.278 -0.092 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 4.551 -0.727 1.244 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 4.954 -1.608 1.157 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 5.544 -0.251 -0.963 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 6.488 0.858 -0.713 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 7.567 0.877 -1.723 0.00 0.00 +0.120 C ATOM 33 C LIG 1 8.653 -0.158 -1.513 0.00 0.00 -0.030 A ATOM 34 C LIG 1 8.891 -0.707 -0.239 0.00 0.00 -0.042 A ATOM 35 C LIG 1 9.926 -1.635 -0.064 0.00 0.00 +0.004 A ATOM 36 C LIG 1 10.733 -2.002 -1.140 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.511 -1.447 -2.398 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.996 -0.349 0.922 0.00 0.00 +0.051 C ATOM 39 C LIG 1 9.480 -0.526 -2.584 0.00 0.00 +0.005 A ATOM 40 C LIG 1 7.098 0.862 0.627 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10