REMARK Name = BDB005502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.892 -0.671 -0.815 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.033 0.351 -0.396 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.218 -0.099 -0.682 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.619 0.326 -0.531 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.317 -0.822 -1.215 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.379 -1.802 -1.685 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.577 -2.837 -2.300 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.084 -1.288 -1.312 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.215 -1.639 -1.431 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.700 -0.858 -1.421 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.497 0.206 -1.190 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.868 0.186 -1.394 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.629 1.399 -1.133 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.539 -0.938 -1.885 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.746 -0.962 -2.111 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.673 -2.134 -2.117 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.420 -3.587 -2.662 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.352 -2.071 -1.891 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.012 0.503 0.926 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.087 -0.589 1.809 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.428 -0.394 3.147 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -2.488 -1.461 3.956 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -2.697 0.882 3.631 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -3.115 1.129 5.282 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -2.622 1.977 2.772 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.280 1.790 1.429 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.038 -0.759 -0.461 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.335 -0.948 0.662 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 3.994 -0.938 0.531 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.337 -0.697 -0.662 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.168 -0.547 -1.752 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.516 -0.552 -1.681 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.120 -0.688 -1.514 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.404 -0.766 -0.289 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.216 -1.167 1.653 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.967 -1.592 2.786 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.337 1.671 0.145 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.370 2.454 -0.666 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.680 1.652 1.632 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6