REMARK Name = BDB053812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.249 0.859 1.383 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.376 -0.369 0.866 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -1.617 -0.807 0.655 0.00 0.00 +0.225 A ATOM 4 N LIG 1 -2.746 -0.130 0.905 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -2.619 1.112 1.409 0.00 0.00 +0.133 A ATOM 6 C LIG 1 -1.363 1.637 1.668 0.00 0.00 +0.088 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.811 1.856 1.706 0.00 0.00 -0.243 N ATOM 8 C LIG 1 -5.113 1.465 1.353 0.00 0.00 +0.312 C ATOM 9 N LIG 1 -5.202 0.418 0.462 0.00 0.00 -0.266 N ATOM 10 H LIG 1 -4.465 -0.269 0.620 0.00 0.00 +0.156 HD ATOM 11 O LIG 1 -6.107 2.032 1.809 0.00 0.00 -0.252 OA ATOM 12 C LIG 1 -3.689 3.091 2.470 0.00 0.00 +0.141 C BRANCH 9 13 ATOM 13 C LIG 1 -6.433 -0.095 -0.031 0.00 0.00 +0.079 A ATOM 14 C LIG 1 -6.648 -1.486 0.039 0.00 0.00 +0.105 A ATOM 15 CL LIG 1 -5.407 -2.515 0.704 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 -7.858 -2.058 -0.397 0.00 0.00 +0.144 A ATOM 17 C LIG 1 -8.852 -1.230 -0.928 0.00 0.00 +0.094 A ATOM 18 C LIG 1 -8.641 0.149 -1.056 0.00 0.00 +0.144 A ATOM 19 C LIG 1 -7.420 0.713 -0.630 0.00 0.00 +0.105 A ATOM 20 CL LIG 1 -7.102 2.383 -1.022 0.00 0.00 -0.078 Cl BRANCH 16 21 ATOM 21 O LIG 1 -7.976 -3.419 -0.269 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 -9.204 -4.026 -0.646 0.00 0.00 +0.277 C ENDBRANCH 16 21 BRANCH 18 23 ATOM 23 O LIG 1 -9.553 1.004 -1.628 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -10.889 0.546 -1.786 0.00 0.00 +0.277 C ENDBRANCH 18 23 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 25 ATOM 25 N LIG 1 1.025 1.421 1.644 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.046 1.805 2.583 0.00 0.00 +0.154 HD BRANCH 25 30 ATOM 27 C LIG 1 4.943 0.208 0.440 0.00 0.00 +0.030 A ATOM 28 C LIG 1 3.806 -0.202 -0.271 0.00 0.00 +0.025 A ATOM 29 C LIG 1 2.511 0.176 0.115 0.00 0.00 +0.025 A ATOM 30 C LIG 1 2.298 0.956 1.250 0.00 0.00 +0.032 A ATOM 31 C LIG 1 3.428 1.388 1.955 0.00 0.00 +0.025 A ATOM 32 C LIG 1 4.723 1.007 1.567 0.00 0.00 +0.025 A BRANCH 27 36 ATOM 33 N LIG 1 9.005 -0.307 -0.930 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 8.595 -0.790 0.412 0.00 0.00 +0.103 C ATOM 35 C LIG 1 7.344 -0.064 0.956 0.00 0.00 +0.120 C ATOM 36 N LIG 1 6.214 -0.208 0.016 0.00 0.00 -0.327 N ATOM 37 C LIG 1 6.569 0.253 -1.347 0.00 0.00 +0.120 C ATOM 38 C LIG 1 7.852 -0.454 -1.851 0.00 0.00 +0.103 C BRANCH 33 40 ATOM 39 C LIG 1 10.802 -0.465 -2.654 0.00 0.00 +0.020 C ATOM 40 C LIG 1 10.182 -1.056 -1.393 0.00 0.00 +0.081 C ENDBRANCH 33 40 ENDBRANCH 27 36 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 8