REMARK Name = BDB044584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.438 2.249 1.206 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.101 2.021 0.460 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.596 1.495 2.354 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.319 1.299 3.154 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.900 2.633 0.764 0.00 0.00 +0.161 C BRANCH 5 8 ATOM 6 N LIG 1 -2.921 1.385 0.098 0.00 0.00 -0.301 N ATOM 7 H LIG 1 -3.425 2.015 0.717 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.548 1.409 0.067 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -0.897 0.534 -0.507 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.685 0.276 -0.487 0.00 0.00 +0.186 C BRANCH 10 11 ATOM 11 C LIG 1 -5.119 0.772 -0.665 0.00 0.00 +0.328 C ATOM 12 O LIG 1 -5.668 1.556 0.103 0.00 0.00 -0.249 OA BRANCH 11 14 ATOM 13 C LIG 1 -7.032 0.665 -2.014 0.00 0.00 +0.280 C ATOM 14 O LIG 1 -5.691 0.235 -1.776 0.00 0.00 -0.467 OA ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 -3.660 -0.958 0.426 0.00 0.00 +0.069 C BRANCH 15 16 ATOM 16 C LIG 1 -4.112 -2.221 -0.269 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -3.271 -2.852 -1.198 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.688 -4.011 -1.855 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.945 -4.551 -1.588 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.783 -3.938 -0.657 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.370 -2.778 0.000 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 22 ATOM 22 C LIG 1 -0.841 3.886 -0.141 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -0.205 3.624 -1.511 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -2.218 4.530 -0.326 0.00 0.00 +0.009 C ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 1.976 0.812 2.509 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N LIG 1 2.022 -0.338 1.604 0.00 0.00 -0.303 N ATOM 27 H LIG 1 1.573 -1.177 1.953 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.091 -0.212 0.231 0.00 0.00 +0.230 C ATOM 29 O LIG 1 2.292 0.864 -0.333 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 1.852 -1.526 -0.547 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 N LIG 1 1.161 -1.226 -1.813 0.00 0.00 -0.320 NA ATOM 32 H LIG 1 1.686 -0.477 -2.274 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 0.284 -0.742 -1.564 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 3.153 -2.333 -0.701 0.00 0.00 +0.031 C BRANCH 34 35 ATOM 35 C LIG 1 4.283 -1.689 -1.537 0.00 0.00 -0.015 C ATOM 36 C LIG 1 5.638 -2.259 -1.097 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.119 -1.931 -3.040 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 3.146 1.806 2.430 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 C LIG 1 4.529 1.300 2.894 0.00 0.00 -0.015 C ATOM 40 C LIG 1 4.523 0.789 4.334 0.00 0.00 +0.007 C ATOM 41 C LIG 1 5.132 0.254 1.959 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 3 25 TORSDOF 16