REMARK Name = BDB051123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.615 0.375 -0.779 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.525 -0.322 -1.510 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.535 0.907 -0.236 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.540 1.835 0.571 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.957 0.880 -0.466 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.589 0.167 0.762 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -2.441 -1.246 0.620 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -1.486 -1.427 0.578 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -1.951 0.596 2.091 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -2.781 0.323 3.363 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -3.077 -1.498 5.160 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -3.080 -1.170 3.659 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -4.438 -1.595 3.084 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -2.033 0.884 4.451 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -1.945 1.839 4.292 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.839 0.925 -1.738 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -3.536 -0.316 -2.340 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -2.627 -1.522 -2.625 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -3.402 -2.813 -2.914 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -4.809 -2.549 -3.432 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -5.638 -1.730 -2.441 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.808 -0.751 -1.601 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.837 0.255 -0.731 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 2.957 1.043 -0.218 0.00 0.00 -0.298 N ATOM 25 H LIG 1 2.700 1.865 0.315 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.218 0.924 -0.754 0.00 0.00 +0.261 C ATOM 27 O LIG 1 4.468 0.087 -1.620 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 5.199 1.852 -0.239 0.00 0.00 +0.103 A ATOM 29 N LIG 1 5.087 2.608 0.908 0.00 0.00 -0.351 N ATOM 30 H LIG 1 4.305 2.584 1.547 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 6.206 3.385 1.101 0.00 0.00 +0.047 A ATOM 32 C LIG 1 7.082 3.104 0.056 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.324 3.766 0.015 0.00 0.00 +0.010 A ATOM 34 C LIG 1 8.642 4.686 1.021 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.746 4.947 2.055 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.509 4.298 2.118 0.00 0.00 +0.026 A ATOM 37 C LIG 1 6.448 2.137 -0.767 0.00 0.00 +0.040 A ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.915 -1.219 -0.284 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 1.925 -2.147 -1.450 0.00 0.00 +0.038 A ATOM 40 N LIG 1 2.966 -2.186 -2.349 0.00 0.00 -0.348 N ATOM 41 H LIG 1 3.798 -1.599 -2.325 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 2.650 -3.113 -3.300 0.00 0.00 +0.196 A ATOM 43 N LIG 1 1.488 -3.676 -3.056 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 1.037 -3.100 -1.898 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 3 23 TORSDOF 14