REMARK Name = BDB030786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 -3.186 -2.005 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -1.142 -1.750 -2.528 0.00 0.00 +0.105 C ATOM 3 N LIG 1 -1.351 -0.809 -1.413 0.00 0.00 -0.337 N ATOM 4 H LIG 1 -0.493 -0.659 -0.889 0.00 0.00 +0.146 HD ATOM 5 C LIG 1 -2.517 -0.733 -0.634 0.00 0.00 +0.056 A ATOM 6 C LIG 1 -2.363 -0.678 0.851 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -3.471 -0.388 1.667 0.00 0.00 +0.054 A ATOM 8 N LIG 1 -4.759 -0.245 1.078 0.00 0.00 -0.310 N ATOM 9 C LIG 1 -4.967 -0.447 -0.280 0.00 0.00 +0.267 A ATOM 10 O LIG 1 -6.089 -0.480 -0.784 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -5.922 0.016 1.915 0.00 0.00 +0.152 C ATOM 12 C LIG 1 -3.294 -0.292 3.058 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.042 -0.494 3.646 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.932 -0.800 2.863 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -1.124 -0.927 1.481 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -3.769 -0.634 -1.130 0.00 0.00 +0.145 A ATOM 17 C LIG 1 -3.942 -0.584 -2.590 0.00 0.00 +0.346 C ATOM 18 O LIG 1 -4.422 0.352 -3.211 0.00 0.00 -0.245 OA ATOM 19 O LIG 1 -3.489 -1.726 -3.172 0.00 0.00 -0.459 OA ATOM 20 C LIG 1 -2.159 -1.539 -3.659 0.00 0.00 +0.254 C ENDROOT BRANCH 14 21 ATOM 21 N LIG 1 0.313 -1.040 3.478 0.00 0.00 -0.298 N ATOM 22 H LIG 1 0.311 -0.862 4.478 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 1.613 -0.831 2.944 0.00 0.00 +0.147 A ATOM 24 C LIG 1 2.719 -1.294 3.642 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 2.614 -2.067 5.173 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 3.937 -1.089 3.043 0.00 0.00 +0.137 A ATOM 27 N LIG 1 4.091 -0.477 1.852 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 2.982 -0.052 1.233 0.00 0.00 +0.220 A ATOM 29 N LIG 1 1.756 -0.218 1.748 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 3.097 0.574 0.021 0.00 0.00 -0.293 N ATOM 31 C LIG 1 4.368 1.104 -0.456 0.00 0.00 +0.082 C ATOM 32 C LIG 1 4.682 2.389 0.323 0.00 0.00 +0.098 C ATOM 33 C LIG 1 3.540 3.393 0.216 0.00 0.00 +0.252 C ATOM 34 C LIG 1 2.144 2.789 0.303 0.00 0.00 +0.098 C ATOM 35 F LIG 1 3.683 4.343 1.177 0.00 0.00 -0.206 F ATOM 36 F LIG 1 3.655 4.059 -0.967 0.00 0.00 -0.206 F ATOM 37 C LIG 1 4.022 1.386 -1.932 0.00 0.00 +0.024 C ATOM 38 C LIG 1 2.499 1.627 -1.946 0.00 0.00 +0.024 C ATOM 39 C LIG 1 2.060 1.469 -0.477 0.00 0.00 +0.082 C ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 14 21 TORSDOF 3