REMARK Name = BDB021062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.973 5.702 2.598 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.809 4.532 1.768 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.472 4.458 1.013 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.542 4.115 1.445 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.474 2.976 0.661 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.166 2.670 0.081 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.067 1.258 -0.382 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.102 0.354 -0.289 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.672 -0.858 -0.773 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.418 -0.758 -1.175 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.381 0.713 0.284 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.036 0.541 -0.953 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -3.621 2.214 0.162 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -1.543 4.713 1.839 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 1.298 1.026 -1.248 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.450 0.409 -0.685 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.731 0.917 -1.000 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.872 0.323 -0.440 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.736 -0.759 0.424 0.00 0.00 +0.080 A ATOM 20 N LIG 1 3.526 -1.267 0.745 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 3.851 2.013 -1.870 0.00 0.00 +0.011 A ATOM 22 C LIG 1 2.721 2.605 -2.428 0.00 0.00 +0.039 A ATOM 23 C LIG 1 2.431 -0.687 0.191 0.00 0.00 +0.120 A ATOM 24 C LIG 1 1.460 2.110 -2.118 0.00 0.00 +0.133 A ATOM 25 F LIG 1 0.397 2.701 -2.685 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.856 -1.454 1.068 0.00 0.00 +0.057 A ATOM 27 S LIG 1 7.501 -0.995 0.857 0.00 0.00 -0.071 S ATOM 28 C LIG 1 8.001 -2.265 1.897 0.00 0.00 +0.076 A ATOM 29 C LIG 1 9.447 -2.467 2.185 0.00 0.00 +0.073 C ATOM 30 N LIG 1 7.036 -3.006 2.391 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 5.820 -2.546 1.921 0.00 0.00 +0.128 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.461 -2.136 -0.854 0.00 0.00 +0.056 C ATOM 33 C LIG 1 -3.008 -2.605 0.498 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -3.650 -3.995 0.411 0.00 0.00 +0.076 C ATOM 35 C LIG 1 -4.248 -4.299 -0.957 0.00 0.00 +0.249 C ATOM 36 F LIG 1 -3.324 -4.942 -1.716 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -5.289 -5.156 -0.813 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -4.704 -3.054 -1.695 0.00 0.00 +0.076 C ATOM 39 C LIG 1 -3.545 -2.087 -1.947 0.00 0.00 +0.017 C ENDBRANCH 9 32 TORSDOF 3