REMARK Name = BDB001428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.027 0.562 0.712 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -0.962 1.585 0.822 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.376 0.986 0.334 0.00 0.00 +0.245 C ATOM 4 O LIG 1 1.045 1.587 -0.521 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.868 -0.177 0.944 0.00 0.00 -0.268 N ATOM 6 C LIG 1 0.394 -0.626 2.214 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -0.972 -0.751 2.520 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.396 -1.167 3.796 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.458 -1.437 4.787 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.900 -1.314 4.510 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -1.080 -2.023 6.674 0.00 0.00 -0.044 I ATOM 12 C LIG 1 1.321 -0.924 3.229 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -2.035 -0.573 1.511 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -2.891 -1.453 1.457 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -0.931 2.337 2.158 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -2.118 2.546 2.893 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.106 3.248 4.102 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.911 3.772 4.585 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.895 4.639 6.072 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.269 3.610 3.861 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.260 2.905 2.649 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -4.387 0.201 -0.202 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -2.952 0.705 -0.433 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 -2.341 0.149 -1.720 0.00 0.00 -0.003 A ATOM 25 C LIG 1 -1.941 0.981 -2.795 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -1.260 0.403 -3.884 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.086 -0.981 -3.976 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 -0.320 -1.651 -5.370 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 -1.533 -1.804 -2.950 0.00 0.00 +0.136 A ATOM 30 C LIG 1 -2.142 -1.250 -1.829 0.00 0.00 +0.054 A BRANCH 25 31 ATOM 31 N LIG 1 -2.032 2.389 -2.745 0.00 0.00 -0.358 N ATOM 32 H LIG 1 -1.862 2.852 -3.639 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 -2.873 2.759 -2.308 0.00 0.00 +0.142 HD ENDBRANCH 25 31 BRANCH 29 34 ATOM 34 O LIG 1 -1.380 -3.163 -2.985 0.00 0.00 -0.505 OA ATOM 35 H LIG 1 -1.016 -3.393 -3.863 0.00 0.00 +0.292 HD ENDBRANCH 29 34 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 2.132 -0.715 0.410 0.00 0.00 +0.129 C BRANCH 36 37 ATOM 37 C LIG 1 1.954 -1.277 -1.025 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 N LIG 1 3.216 -1.742 -1.630 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 2.911 -2.642 -2.777 0.00 0.00 +0.112 C ATOM 40 C LIG 1 4.048 -2.661 -3.808 0.00 0.00 +0.175 C ATOM 41 O LIG 1 4.230 -1.385 -4.439 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 3.895 -0.286 -3.583 0.00 0.00 +0.175 C ATOM 43 C LIG 1 4.063 -0.613 -2.089 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 8