REMARK Name = BDB047471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.357 -0.025 -1.248 0.00 0.00 +0.162 A ATOM 2 C LIG 1 6.599 0.884 -0.194 0.00 0.00 +0.165 A ATOM 3 C LIG 1 5.895 0.754 1.006 0.00 0.00 +0.096 A ATOM 4 C LIG 1 4.952 -0.262 1.145 0.00 0.00 +0.139 A ATOM 5 O LIG 1 4.290 -0.386 2.343 0.00 0.00 -0.436 OA ATOM 6 C LIG 1 2.937 -0.119 2.296 0.00 0.00 +0.247 A ATOM 7 C LIG 1 2.061 -0.727 1.394 0.00 0.00 +0.131 A ATOM 8 N LIG 1 2.362 -1.720 0.427 0.00 0.00 -0.333 N ATOM 9 H LIG 1 2.044 -1.384 -0.485 0.00 0.00 +0.147 HD ATOM 10 C LIG 1 3.712 -2.266 0.361 0.00 0.00 +0.141 C ATOM 11 C LIG 1 0.725 -0.292 1.516 0.00 0.00 +0.151 A ATOM 12 N LIG 1 0.329 0.637 2.403 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 1.268 1.119 3.224 0.00 0.00 +0.227 A ATOM 14 N LIG 1 2.559 0.783 3.225 0.00 0.00 -0.199 NA ATOM 15 C LIG 1 4.719 -1.182 0.123 0.00 0.00 +0.016 A ATOM 16 C LIG 1 5.420 -1.054 -1.082 0.00 0.00 +0.058 A ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 6.879 -0.710 -3.482 0.00 0.00 +0.277 C ATOM 18 O LIG 1 7.090 0.176 -2.392 0.00 0.00 -0.491 OA ENDBRANCH 1 18 BRANCH 2 19 ATOM 19 O LIG 1 7.539 1.855 -0.440 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 7.795 2.799 0.591 0.00 0.00 +0.277 C ENDBRANCH 2 19 BRANCH 11 21 ATOM 21 N LIG 1 -0.216 -0.881 0.620 0.00 0.00 -0.295 N ATOM 22 H LIG 1 0.025 -1.867 0.533 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.585 -0.623 0.479 0.00 0.00 +0.069 A ATOM 24 C LIG 1 -2.225 0.553 0.818 0.00 0.00 +0.139 A ATOM 25 N LIG 1 -3.541 0.809 0.605 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 -4.250 -0.156 0.004 0.00 0.00 +0.222 A ATOM 27 N LIG 1 -3.734 -1.315 -0.408 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 -2.421 -1.514 -0.169 0.00 0.00 +0.139 A BRANCH 26 29 ATOM 29 N LIG 1 -5.585 0.164 -0.181 0.00 0.00 -0.250 N ATOM 30 H LIG 1 -5.814 1.067 0.198 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 -6.546 -0.651 -0.721 0.00 0.00 +0.251 C ATOM 32 O LIG 1 -6.415 -1.812 -1.088 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -7.899 -0.036 -0.825 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -9.017 -0.863 -0.671 0.00 0.00 +0.051 A ATOM 35 C LIG 1 -10.290 -0.315 -0.765 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -11.361 -1.103 -0.608 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -10.473 1.041 -1.018 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -9.363 1.867 -1.190 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -8.075 1.330 -1.098 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 11 21 TORSDOF 6