REMARK Name = BDB011269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.824 -0.598 0.920 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -0.867 -0.572 -0.098 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.353 -0.621 0.509 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.776 -0.591 0.073 0.00 0.00 +0.159 C ATOM 5 N LIG 1 2.442 -0.752 1.409 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.503 -0.803 2.474 0.00 0.00 +0.254 C ATOM 7 O LIG 1 1.690 -0.917 3.675 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.209 -0.726 1.856 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.153 -0.714 2.142 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.831 -0.832 1.565 0.00 0.00 +0.104 A ATOM 11 C LIG 1 4.723 -1.198 0.376 0.00 0.00 +0.273 A ATOM 12 O LIG 1 4.243 -1.590 -0.687 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 6.105 -1.106 0.573 0.00 0.00 -0.315 N ATOM 14 C LIG 1 6.996 -1.423 -0.533 0.00 0.00 +0.152 C ATOM 15 C LIG 1 6.659 -0.858 1.814 0.00 0.00 +0.108 A ATOM 16 C LIG 1 5.886 -0.631 2.880 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 6.576 -0.331 4.427 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 4.453 -0.603 2.739 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.133 0.721 -0.616 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.589 0.710 -1.945 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.909 1.901 -2.602 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.773 3.116 -1.937 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.164 4.583 -2.747 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.322 3.152 -0.621 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.005 1.960 0.037 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -5.983 -0.430 0.461 0.00 0.00 +0.218 A ATOM 27 N LIG 1 -5.318 0.730 0.462 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -3.979 0.667 0.619 0.00 0.00 +0.228 A ATOM 29 C LIG 1 -3.270 -0.515 0.737 0.00 0.00 +0.078 A ATOM 30 C LIG 1 -4.059 -1.644 0.738 0.00 0.00 +0.129 A ATOM 31 N LIG 1 -5.399 -1.629 0.588 0.00 0.00 -0.222 NA BRANCH 26 33 ATOM 32 C LIG 1 -7.973 -1.428 -0.396 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -7.359 -0.330 0.314 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -7.540 0.593 -0.063 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 -3.256 1.848 0.651 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.071 3.014 0.631 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.057 -0.522 -1.548 0.00 0.00 +0.081 C ATOM 38 C LIG 1 -1.498 0.852 -2.044 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.948 -1.639 -2.095 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6