REMARK Name = BDB019495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.717 3.097 -2.363 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.459 2.003 -1.553 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.708 1.543 -1.084 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.724 0.432 -0.198 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.494 -0.169 0.160 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.739 0.277 -0.326 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.677 2.412 -1.674 0.00 0.00 +0.145 A ATOM 8 C LIG 1 0.753 1.384 -1.186 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -2.056 3.364 -2.433 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.987 -0.412 0.040 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.095 0.271 0.542 0.00 0.00 +0.119 A ATOM 12 N LIG 1 4.276 -0.303 0.884 0.00 0.00 -0.258 NA ATOM 13 C LIG 1 4.382 -1.645 0.724 0.00 0.00 +0.055 A ATOM 14 C LIG 1 3.332 -2.418 0.234 0.00 0.00 +0.025 A ATOM 15 C LIG 1 2.132 -1.795 -0.105 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 C LIG 1 5.703 -2.298 1.097 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 5.590 -3.322 2.156 0.00 0.00 -0.292 NA ATOM 18 C LIG 1 6.866 -4.045 2.350 0.00 0.00 +0.113 C ATOM 19 C LIG 1 7.665 -3.574 3.575 0.00 0.00 +0.175 C ATOM 20 O LIG 1 6.941 -3.715 4.805 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 5.521 -3.588 4.640 0.00 0.00 +0.175 C ATOM 22 C LIG 1 5.136 -2.719 3.433 0.00 0.00 +0.113 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.943 -0.165 0.423 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -4.157 0.071 -0.163 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -4.226 0.699 -0.962 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -2.821 -0.870 1.423 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.393 -0.518 0.298 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -5.807 -1.608 -0.641 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -6.321 -1.192 -1.981 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -6.430 -0.011 -2.306 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 -6.679 -2.203 -2.843 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -7.024 -1.897 -3.745 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -6.610 -3.545 -2.546 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -7.003 -4.509 -3.622 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -6.176 -3.920 -1.334 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -5.807 -2.923 -0.350 0.00 0.00 +0.132 A BRANCH 36 37 ATOM 37 O LIG 1 -5.346 -3.419 0.851 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -6.423 -3.796 1.711 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 39 ATOM 39 S LIG 1 0.471 4.156 -2.981 0.00 0.00 +0.061 S ATOM 40 O LIG 1 1.504 3.284 -3.509 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 -0.246 5.074 -3.848 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 1.206 5.148 -1.640 0.00 0.00 +0.112 C ATOM 43 C LIG 1 0.563 5.060 -0.272 0.00 0.00 +0.034 C ATOM 44 C LIG 1 0.300 6.260 -1.145 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 2.678 5.343 -1.855 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 3.952 7.420 -1.213 0.00 0.00 +0.004 C ATOM 47 C LIG 1 3.397 6.245 -0.885 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 BRANCH 7 48 ATOM 48 O LIG 1 -4.009 2.354 -1.535 0.00 0.00 -0.505 OA ATOM 49 H LIG 1 -4.455 3.015 -2.094 0.00 0.00 +0.292 HD ENDBRANCH 7 48 TORSDOF 12