REMARK Name = BDB046375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.175 0.364 0.771 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.964 1.562 0.758 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.393 1.608 -0.119 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.928 -0.721 1.569 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 2.115 -1.405 0.850 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.970 -0.388 0.096 0.00 0.00 +0.216 C ATOM 7 N LIG 1 3.837 0.314 0.907 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.675 0.277 1.906 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.856 -0.170 -1.105 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 4.667 1.395 0.402 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 6.127 0.975 0.086 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.157 -0.050 -1.064 0.00 0.00 +0.014 C ATOM 13 C LIG 1 6.879 2.241 -0.372 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 6.765 0.383 1.370 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 8.167 0.040 1.279 0.00 0.00 -0.251 N ATOM 16 N LIG 1 9.109 0.938 1.610 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 10.287 0.344 1.481 0.00 0.00 -0.133 NA ATOM 18 C LIG 1 10.076 -0.954 1.085 0.00 0.00 +0.097 A ATOM 19 C LIG 1 8.717 -1.170 0.980 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 11.217 -1.891 0.874 0.00 0.00 +0.142 C BRANCH 20 21 ATOM 21 N LIG 1 11.717 -1.946 -0.511 0.00 0.00 -0.303 NA ATOM 22 C LIG 1 12.231 -0.658 -0.974 0.00 0.00 +0.105 C ATOM 23 C LIG 1 10.751 -2.498 -1.454 0.00 0.00 +0.105 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 1.714 -2.657 0.019 0.00 0.00 -0.005 C ATOM 25 C LIG 1 2.943 -3.346 -0.589 0.00 0.00 +0.008 C ATOM 26 C LIG 1 0.651 -2.438 -1.056 0.00 0.00 +0.008 C ENDBRANCH 5 24 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 -1.217 0.695 1.400 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 -1.051 1.295 2.736 0.00 0.00 -0.325 NA ATOM 29 H LIG 1 -0.391 2.071 2.627 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 -0.582 0.637 3.353 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -2.004 1.675 0.496 0.00 0.00 +0.025 C BRANCH 31 32 ATOM 32 C LIG 1 -3.561 1.592 0.588 0.00 0.00 -0.003 C BRANCH 32 33 ATOM 33 C LIG 1 -4.120 1.832 2.024 0.00 0.00 -0.014 C ATOM 34 C LIG 1 -5.579 1.393 2.189 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -3.955 3.268 2.526 0.00 0.00 +0.007 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 -4.134 2.541 -0.505 0.00 0.00 +0.039 C BRANCH 36 41 ATOM 37 C LIG 1 -7.366 0.912 -1.734 0.00 0.00 +0.162 A ATOM 38 C LIG 1 -8.274 1.981 -1.654 0.00 0.00 +0.162 A ATOM 39 C LIG 1 -7.825 3.219 -1.188 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -6.490 3.393 -0.811 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -5.578 2.333 -0.891 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -6.024 1.098 -1.380 0.00 0.00 +0.053 A BRANCH 38 43 ATOM 43 O LIG 1 -9.564 1.708 -2.031 0.00 0.00 -0.491 OA ATOM 44 C LIG 1 -10.477 2.795 -2.075 0.00 0.00 +0.277 C ENDBRANCH 38 43 BRANCH 37 45 ATOM 45 O LIG 1 -7.843 -0.280 -2.220 0.00 0.00 -0.488 OA BRANCH 45 46 ATOM 46 C LIG 1 -7.325 -1.443 -1.573 0.00 0.00 +0.231 C BRANCH 46 47 ATOM 47 C LIG 1 -8.291 -2.602 -1.790 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 -9.668 -2.319 -1.189 0.00 0.00 +0.163 C BRANCH 48 50 ATOM 49 C LIG 1 -10.389 -4.403 -0.298 0.00 0.00 +0.193 C ATOM 50 O LIG 1 -10.528 -3.451 -1.344 0.00 0.00 -0.383 OA ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 41 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 24