REMARK Name = BDB000420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.227 -0.205 -1.310 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.996 -0.043 -2.565 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.778 -0.804 -3.208 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.642 0.808 -3.017 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.337 1.122 -0.501 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.289 2.175 -1.253 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.097 3.014 -0.800 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.785 1.550 -0.191 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.640 0.500 0.550 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.101 0.965 0.554 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.693 0.883 -0.692 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.165 0.482 -1.459 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.692 1.366 1.550 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.109 1.133 -0.886 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 -6.940 -0.078 -0.465 0.00 0.00 +0.034 C BRANCH 15 16 ATOM 16 C LIG 1 -8.431 0.060 -0.799 0.00 0.00 +0.086 C BRANCH 16 17 ATOM 17 N LIG 1 -9.065 1.289 -0.306 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 -10.461 1.405 -0.788 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -11.454 0.476 -0.068 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -11.416 0.667 1.351 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -10.089 0.461 1.855 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -9.082 1.400 1.171 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -2.080 0.104 1.944 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -2.907 -1.012 2.593 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -1.897 1.267 2.921 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 1.231 -0.619 -1.655 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 1.851 -1.645 -0.667 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 2.968 -2.525 -1.319 0.00 0.00 -0.014 C ATOM 29 C LIG 1 3.942 -1.767 -2.229 0.00 0.00 +0.007 C ATOM 30 C LIG 1 2.347 -3.680 -2.120 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.277 -1.060 0.705 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 5.922 -0.053 1.157 0.00 0.00 +0.162 A ATOM 33 C LIG 1 5.905 1.318 0.865 0.00 0.00 +0.162 A ATOM 34 C LIG 1 4.690 1.902 0.497 0.00 0.00 +0.049 A ATOM 35 C LIG 1 3.516 1.137 0.438 0.00 0.00 +0.007 A ATOM 36 C LIG 1 3.529 -0.223 0.759 0.00 0.00 -0.043 A ATOM 37 C LIG 1 4.744 -0.804 1.141 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 7.096 1.986 0.961 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 7.057 3.404 0.861 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 7.063 -0.731 1.510 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 7.963 -0.836 0.399 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 8.816 -2.085 0.607 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 9.740 -2.373 -0.572 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 11.245 -0.520 -0.521 0.00 0.00 +0.193 C ATOM 45 O LIG 1 11.076 -1.919 -0.361 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 22