REMARK Name = BDB049819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.814 -0.784 1.727 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.449 -0.974 0.974 0.00 0.00 +0.107 C ATOM 3 C LIG 1 1.758 -0.775 1.782 0.00 0.00 +0.087 C ATOM 4 C LIG 1 1.572 0.335 2.814 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.387 0.035 3.732 0.00 0.00 +0.017 C ATOM 6 C LIG 1 -0.587 -1.005 3.164 0.00 0.00 +0.085 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.778 -0.319 -0.472 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -4.551 -0.763 -0.014 0.00 0.00 -0.267 N ATOM 9 C LIG 1 -3.283 -0.339 -0.599 0.00 0.00 +0.112 C ATOM 10 C LIG 1 -2.188 -1.365 -0.338 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -1.934 -1.598 1.175 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -3.245 -1.375 1.973 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -4.493 -1.648 1.141 0.00 0.00 +0.112 C ATOM 14 O LIG 1 -6.848 -0.685 -0.004 0.00 0.00 -0.226 OA BRANCH 7 15 ATOM 15 O LIG 1 -5.648 0.569 -1.492 0.00 0.00 -0.445 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.689 0.109 -2.795 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -6.812 1.167 -2.117 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.236 2.093 -3.200 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.605 2.019 -1.119 0.00 0.00 +0.055 C ENDBRANCH 15 17 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 3 20 ATOM 20 N LIG 1 2.886 -0.485 0.898 0.00 0.00 -0.305 N ATOM 21 H LIG 1 2.761 0.291 0.263 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 4.186 -0.759 1.307 0.00 0.00 +0.280 C ATOM 23 O LIG 1 4.419 -1.351 2.357 0.00 0.00 -0.267 OA BRANCH 22 24 ATOM 24 C LIG 1 5.220 -0.276 0.402 0.00 0.00 +0.195 A ATOM 25 N LIG 1 5.077 -0.065 -0.949 0.00 0.00 -0.334 N ATOM 26 H LIG 1 4.242 -0.252 -1.483 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 6.270 0.382 -1.457 0.00 0.00 +0.067 A ATOM 28 C LIG 1 7.128 0.409 -0.362 0.00 0.00 +0.102 A ATOM 29 C LIG 1 8.461 0.824 -0.546 0.00 0.00 +0.064 A ATOM 30 C LIG 1 8.871 1.198 -1.840 0.00 0.00 +0.015 A ATOM 31 C LIG 1 7.983 1.157 -2.918 0.00 0.00 +0.003 A ATOM 32 C LIG 1 6.657 0.744 -2.749 0.00 0.00 +0.028 A ATOM 33 N LIG 1 6.460 -0.008 0.774 0.00 0.00 -0.223 NA BRANCH 29 34 ATOM 34 C LIG 1 9.435 0.877 0.569 0.00 0.00 +0.244 C ATOM 35 O LIG 1 10.587 1.255 0.393 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 9.001 0.486 1.802 0.00 0.00 -0.325 N ATOM 37 H LIG 1 9.648 0.493 2.577 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.050 0.152 1.951 0.00 0.00 +0.145 HD ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 3 20 TORSDOF 6