REMARK Name = BDB031041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.731 1.040 -1.334 0.00 0.00 +0.111 A ATOM 2 C LIG 1 3.468 2.287 -1.868 0.00 0.00 +0.167 A ATOM 3 F LIG 1 4.397 3.243 -1.990 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.178 2.519 -2.268 0.00 0.00 +0.155 A ATOM 5 N LIG 1 1.193 1.608 -2.162 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.505 0.427 -1.607 0.00 0.00 +0.221 A ATOM 7 N LIG 1 2.750 0.107 -1.204 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 9.791 0.004 -0.354 0.00 0.00 +0.162 A ATOM 9 S LIG 1 9.074 1.006 -1.573 0.00 0.00 -0.052 S ATOM 10 C LIG 1 7.501 0.623 -1.008 0.00 0.00 +0.041 A ATOM 11 C LIG 1 7.614 -0.244 0.072 0.00 0.00 +0.080 A ATOM 12 C LIG 1 6.440 -0.696 0.698 0.00 0.00 +0.029 A ATOM 13 C LIG 1 5.191 -0.266 0.225 0.00 0.00 +0.012 A ATOM 14 C LIG 1 5.069 0.616 -0.863 0.00 0.00 +0.005 A ATOM 15 C LIG 1 6.251 1.059 -1.489 0.00 0.00 +0.027 A ATOM 16 N LIG 1 8.906 -0.583 0.425 0.00 0.00 -0.225 NA BRANCH 8 17 ATOM 17 N LIG 1 11.140 -0.171 -0.205 0.00 0.00 -0.310 N BRANCH 17 19 ATOM 18 C LIG 1 12.463 -0.307 -2.267 0.00 0.00 +0.024 C ATOM 19 C LIG 1 12.137 0.507 -1.024 0.00 0.00 +0.103 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 11.620 -1.064 0.850 0.00 0.00 +0.103 C ATOM 21 C LIG 1 11.751 -0.320 2.171 0.00 0.00 +0.024 C ENDBRANCH 17 20 ENDBRANCH 8 17 ENDBRANCH 1 14 BRANCH 6 22 ATOM 22 N LIG 1 0.563 -0.590 -1.482 0.00 0.00 -0.268 N ATOM 23 H LIG 1 1.004 -1.347 -0.980 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 -0.791 -0.445 -1.146 0.00 0.00 +0.125 A ATOM 25 N LIG 1 -1.298 0.736 -0.756 0.00 0.00 -0.238 NA ATOM 26 C LIG 1 -2.624 0.798 -0.461 0.00 0.00 +0.136 A ATOM 27 C LIG 1 -3.536 -0.260 -0.521 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -2.969 -1.472 -0.917 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.607 -1.569 -1.231 0.00 0.00 +0.045 A BRANCH 27 30 ATOM 30 N LIG 1 -4.879 -0.126 -0.209 0.00 0.00 -0.326 N ATOM 31 C LIG 1 -5.535 1.196 -0.288 0.00 0.00 +0.124 C ATOM 32 C LIG 1 -7.032 1.079 -0.624 0.00 0.00 +0.130 C ATOM 33 N LIG 1 -7.747 0.185 0.282 0.00 0.00 -0.264 N ATOM 34 C LIG 1 -9.066 0.436 0.597 0.00 0.00 +0.403 C ATOM 35 O LIG 1 -9.709 1.361 0.120 0.00 0.00 -0.226 OA ATOM 36 C LIG 1 -6.990 -0.935 0.840 0.00 0.00 +0.130 C ATOM 37 C LIG 1 -5.744 -1.296 0.013 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 O LIG 1 -9.550 -0.461 1.493 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 -10.923 -0.388 1.957 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -11.913 -0.582 0.804 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -11.066 -1.570 2.929 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -11.185 0.911 2.727 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 9