REMARK Name = BDB023784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.907 -0.326 -2.284 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.457 -0.897 -1.168 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.463 -0.063 -0.715 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.178 -0.431 0.493 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.747 -1.648 0.990 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.232 -2.253 2.200 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.743 -3.688 2.099 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.452 -3.592 1.290 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.696 -2.382 0.439 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.042 0.265 1.015 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.535 1.047 -1.596 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.022 -2.060 -0.621 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.562 0.851 -2.562 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.416 2.200 -1.583 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -4.902 3.501 -1.561 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -3.571 3.691 -1.555 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -5.757 4.606 -1.531 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -5.077 6.196 -1.484 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -7.145 4.416 -1.532 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -7.672 3.117 -1.594 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -6.804 2.014 -1.597 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -9.130 2.837 -1.671 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -9.611 1.779 -1.292 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.919 3.809 -2.229 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -10.869 3.510 -2.424 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.518 4.454 -2.903 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.956 5.522 -1.455 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -8.831 5.248 -1.114 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.780 -0.861 -3.031 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.334 0.066 -1.257 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.133 0.666 -1.066 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.444 -0.836 -2.300 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.477 -1.543 -2.711 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 2.972 -0.266 0.486 0.00 0.00 +0.126 A ATOM 35 N LIG 1 2.876 0.715 1.405 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 1.746 1.452 1.437 0.00 0.00 +0.235 A ATOM 37 F LIG 1 1.688 2.412 2.374 0.00 0.00 -0.182 F ATOM 38 C LIG 1 0.671 1.271 0.583 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.736 2.264 0.719 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 0.763 0.264 -0.379 0.00 0.00 +0.060 A ATOM 41 C LIG 1 1.922 -0.514 -0.406 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 4.427 -1.721 2.830 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.023 -0.972 1.633 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.108 -1.085 0.464 0.00 0.00 -0.310 N ATOM 45 C LIG 1 4.790 -1.178 -0.849 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.134 -0.419 -0.823 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.111 -0.987 0.133 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 6.419 -1.581 1.300 0.00 0.00 +0.106 C BRANCH 47 49 ATOM 49 C LIG 1 8.107 0.024 0.504 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 9.345 -0.642 1.038 0.00 0.00 +0.003 C ATOM 51 C LIG 1 10.270 -1.392 0.112 0.00 0.00 +0.005 C ATOM 52 C LIG 1 10.711 -0.088 0.716 0.00 0.00 +0.005 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9