REMARK Name = BDB024945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.313 -1.579 -0.307 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.513 -0.508 -0.750 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.169 0.607 -1.469 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.396 0.249 -2.945 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.431 1.930 -1.298 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.007 1.806 -1.784 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.331 0.623 -1.152 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.918 0.608 -1.069 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.026 1.554 -1.494 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.180 1.114 -1.178 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -1.099 -0.127 -0.568 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.250 -0.454 -0.485 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.937 -1.544 0.046 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.338 -1.535 -0.055 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.064 -0.488 -0.651 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.938 -2.605 0.247 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.146 -0.986 -0.010 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.469 -0.615 1.448 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.511 -1.535 2.100 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.732 -1.767 1.205 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -4.359 -2.176 -0.219 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -3.415 -1.157 -0.855 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.901 -2.856 2.517 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.950 -3.420 2.002 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.547 -3.412 3.560 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.060 -4.247 3.728 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.507 -2.431 -0.144 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.644 -1.372 -0.564 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.413 1.915 -1.474 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.062 2.560 -0.267 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -4.459 2.535 -0.118 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.066 3.145 0.981 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -4.281 3.794 1.925 0.00 0.00 +0.123 A ATOM 34 F LIG 1 -4.865 4.377 2.980 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -2.900 3.854 1.787 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -2.292 3.247 0.688 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6