REMARK Name = BDB043664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.079 2.491 -0.460 0.00 0.00 +0.221 C ATOM 2 N LIG 1 0.103 3.067 -1.261 0.00 0.00 -0.305 N ATOM 3 H LIG 1 0.346 3.212 -2.235 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.807 1.918 0.591 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.483 2.609 -1.027 0.00 0.00 +0.172 C BRANCH 5 9 ATOM 6 C LIG 1 4.701 -1.260 1.010 0.00 0.00 +0.086 A ATOM 7 C LIG 1 4.449 0.119 0.707 0.00 0.00 +0.183 A ATOM 8 N LIG 1 3.411 0.433 -0.122 0.00 0.00 -0.282 N ATOM 9 C LIG 1 3.442 1.805 -0.231 0.00 0.00 +0.147 A ATOM 10 N LIG 1 4.465 2.267 0.467 0.00 0.00 -0.133 NA ATOM 11 C LIG 1 2.626 -0.568 -0.667 0.00 0.00 +0.122 A ATOM 12 C LIG 1 2.912 -1.852 -0.359 0.00 0.00 +0.089 A ATOM 13 N LIG 1 5.103 1.197 1.065 0.00 0.00 -0.128 NA ATOM 14 N LIG 1 3.970 -2.208 0.479 0.00 0.00 -0.246 NA BRANCH 12 15 ATOM 15 C LIG 1 2.135 -2.951 -0.977 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.761 -2.889 -1.204 0.00 0.00 +0.120 A ATOM 17 N LIG 1 0.029 -3.870 -1.794 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 0.697 -4.987 -2.155 0.00 0.00 +0.111 A ATOM 19 C LIG 1 2.055 -5.167 -1.960 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.775 -4.139 -1.356 0.00 0.00 +0.013 A ENDBRANCH 12 15 BRANCH 6 21 ATOM 21 C LIG 1 5.839 -1.623 1.938 0.00 0.00 +0.059 C BRANCH 21 23 ATOM 22 C LIG 1 7.788 -0.936 0.453 0.00 0.00 +0.004 C ATOM 23 C LIG 1 7.086 -2.075 1.176 0.00 0.00 +0.003 C ENDBRANCH 21 23 ENDBRANCH 6 21 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -1.324 2.837 -0.980 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 C LIG 1 -1.608 1.355 -1.330 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -0.837 0.742 -2.092 0.00 0.00 -0.289 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.919 0.719 -0.893 0.00 0.00 +0.381 C ATOM 28 F LIG 1 -3.736 0.554 -1.998 0.00 0.00 -0.187 F ATOM 29 F LIG 1 -3.663 1.514 -0.059 0.00 0.00 -0.187 F BRANCH 27 30 ATOM 30 C LIG 1 -2.650 -0.643 -0.222 0.00 0.00 +0.290 C ATOM 31 N LIG 1 -3.521 -1.655 -0.613 0.00 0.00 -0.310 N ATOM 32 H LIG 1 -4.042 -1.491 -1.470 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -1.768 -0.813 0.619 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 C LIG 1 -3.267 -3.032 -0.227 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -4.508 -3.900 -0.435 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 -4.330 -5.348 0.064 0.00 0.00 -0.016 C ATOM 37 C LIG 1 -3.193 -6.081 -0.654 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -5.639 -6.123 -0.106 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 -1.756 3.333 0.415 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 -1.177 4.700 0.864 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -1.543 4.950 2.345 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.489 6.434 2.701 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -2.499 7.247 1.885 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.809 6.632 0.517 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -1.610 5.872 -0.046 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 2 24 TORSDOF 14