REMARK Name = BDB043128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.890 -0.525 2.745 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.526 -1.543 1.863 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.559 -2.433 2.386 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -2.143 -1.837 0.546 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.278 -3.156 0.040 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -1.925 -3.476 -1.283 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.494 -2.478 -2.149 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.421 -1.168 -1.696 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.754 -0.854 -0.371 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -2.741 -4.254 0.933 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -2.337 -4.292 2.095 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.693 -5.291 0.459 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -3.612 -6.575 1.012 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -4.496 -7.572 0.598 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.470 -7.287 -0.359 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.567 -6.003 -0.898 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.684 -5.002 -0.487 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.244 0.929 2.398 0.00 0.00 +0.126 C BRANCH 18 20 ATOM 19 C LIG 1 -4.191 2.277 1.716 0.00 0.00 +0.213 C ATOM 20 N LIG 1 -3.639 1.053 2.009 0.00 0.00 -0.314 N ATOM 21 H LIG 1 -4.044 0.214 1.602 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.606 3.337 1.907 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 -5.604 2.170 1.172 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 -6.167 3.499 0.668 0.00 0.00 +0.009 C BRANCH 24 25 ATOM 25 C LIG 1 -5.559 3.914 -0.676 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -6.025 5.293 -1.154 0.00 0.00 -0.000 C BRANCH 26 28 ATOM 27 C LIG 1 -8.098 4.488 -2.407 0.00 0.00 +0.004 C ATOM 28 C LIG 1 -7.532 5.448 -1.373 0.00 0.00 -0.003 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.410 -0.795 3.087 0.00 0.00 +0.059 C BRANCH 29 30 ATOM 30 C LIG 1 0.634 -0.499 2.037 0.00 0.00 -0.045 A ATOM 31 C LIG 1 1.112 0.803 1.841 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.078 1.074 0.865 0.00 0.00 +0.046 A ATOM 33 C LIG 1 2.589 0.043 0.078 0.00 0.00 +0.121 A ATOM 34 C LIG 1 2.129 -1.259 0.282 0.00 0.00 +0.046 A ATOM 35 C LIG 1 1.166 -1.531 1.256 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 O LIG 1 3.526 0.170 -0.909 0.00 0.00 -0.492 OA BRANCH 36 37 ATOM 37 C LIG 1 4.065 1.476 -1.134 0.00 0.00 +0.235 C BRANCH 37 38 ATOM 38 C LIG 1 5.109 1.391 -2.245 0.00 0.00 +0.100 C BRANCH 38 39 ATOM 39 C LIG 1 6.399 0.819 -1.772 0.00 0.00 +0.086 A ATOM 40 C LIG 1 6.754 -0.494 -1.548 0.00 0.00 +0.126 A ATOM 41 C LIG 1 6.069 -1.792 -1.658 0.00 0.00 +0.088 C ATOM 42 O LIG 1 8.049 -0.510 -1.112 0.00 0.00 -0.440 OA ATOM 43 C LIG 1 8.420 0.810 -1.095 0.00 0.00 +0.228 A ATOM 44 N LIG 1 7.468 1.639 -1.482 0.00 0.00 -0.214 NA BRANCH 43 45 ATOM 45 C LIG 1 9.784 1.107 -0.665 0.00 0.00 +0.037 A ATOM 46 C LIG 1 10.227 2.439 -0.635 0.00 0.00 +0.013 A ATOM 47 C LIG 1 11.526 2.754 -0.228 0.00 0.00 +0.001 A ATOM 48 C LIG 1 12.401 1.739 0.155 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.978 0.412 0.132 0.00 0.00 +0.001 A ATOM 50 C LIG 1 10.678 0.098 -0.275 0.00 0.00 +0.013 A ENDBRANCH 43 45 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 18