REMARK Name = BDB041182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.202 -0.870 -0.697 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.241 -1.704 -0.320 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.047 -2.338 -1.214 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.593 -1.090 -0.783 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.436 -0.070 -0.531 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.754 -0.299 -0.677 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.288 -1.467 -1.073 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.415 -2.460 -1.336 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.654 0.834 -0.460 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.784 0.806 0.404 0.00 0.00 +0.060 A ATOM 11 C LIG 1 -6.638 1.918 0.523 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -7.680 1.578 1.426 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -7.447 0.300 1.865 0.00 0.00 +0.086 A ATOM 14 C LIG 1 -6.365 3.094 -0.202 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -5.247 3.155 -1.027 0.00 0.00 +0.001 A ATOM 16 N LIG 1 -6.292 -0.150 1.273 0.00 0.00 -0.349 N ATOM 17 C LIG 1 -5.713 -1.436 1.596 0.00 0.00 +0.149 C ATOM 18 C LIG 1 -4.415 2.049 -1.148 0.00 0.00 +0.013 A ENDBRANCH 6 9 BRANCH 3 20 ATOM 19 C LIG 1 -1.584 -4.513 -2.047 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.117 -3.315 -1.439 0.00 0.00 -0.490 OA ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 0.181 0.340 0.013 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.689 0.380 0.139 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.308 0.259 1.389 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.702 0.285 1.494 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.503 0.442 0.356 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.885 0.538 -0.896 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.491 0.513 -1.003 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.960 0.463 0.503 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.812 1.405 -0.034 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.445 2.586 -0.780 0.00 0.00 +0.150 C ATOM 31 C LIG 1 8.093 1.078 0.319 0.00 0.00 +0.119 A ATOM 32 C LIG 1 7.992 -0.054 1.107 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.654 -0.404 1.221 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 9.086 -0.833 1.776 0.00 0.00 +0.436 C ATOM 35 F LIG 1 8.923 -0.906 3.123 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.171 -2.108 1.314 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.309 -0.268 1.568 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7