REMARK Name = BDB005295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.334 0.006 0.653 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.497 -0.315 -0.421 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.759 -0.345 0.101 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.150 -0.563 -0.336 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.863 -0.419 0.984 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.952 -0.077 2.039 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.179 0.139 3.219 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.652 -0.056 1.419 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.630 0.186 1.770 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.235 -0.632 1.152 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.897 -0.344 2.291 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.263 -0.542 2.447 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.868 -0.176 3.720 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -7.072 -1.049 1.429 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.284 -1.212 1.534 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.346 -1.397 0.169 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.244 -2.075 -1.135 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -5.024 -1.198 0.066 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.593 0.454 -1.379 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.721 1.821 -1.071 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.113 2.739 -2.049 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.377 2.302 -3.344 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.855 3.433 -4.548 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.254 0.954 -3.670 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.862 0.035 -2.694 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.689 -0.849 0.673 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.775 0.178 0.595 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.343 1.426 0.531 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.673 1.648 0.472 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.492 0.583 0.518 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.027 -0.672 0.616 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.870 0.786 0.427 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.674 -0.305 0.955 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.301 2.135 0.765 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.206 -3.117 0.992 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.195 -2.140 0.771 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.821 -0.498 -1.832 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.258 0.803 -2.503 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.794 -1.640 -2.115 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6