REMARK Name = BDB044591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.279 -0.171 0.987 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.230 -2.046 1.619 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.832 -1.097 0.693 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.565 -0.782 0.068 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.592 -2.276 2.646 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.444 -2.926 1.212 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 4.107 -1.311 0.387 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.292 -2.393 0.133 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.711 -3.093 -0.463 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.908 -0.559 1.340 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.302 -1.106 -0.581 0.00 0.00 +0.161 C BRANCH 11 13 ATOM 12 C LIG 1 7.441 0.095 -0.152 0.00 0.00 +0.214 C ATOM 13 N LIG 1 6.075 0.005 -0.019 0.00 0.00 -0.304 N ATOM 14 H LIG 1 5.607 0.563 0.693 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 8.098 -0.678 -0.841 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 8.031 1.270 0.616 0.00 0.00 +0.098 C BRANCH 16 18 ATOM 17 C LIG 1 10.019 0.089 1.657 0.00 0.00 +0.008 C ATOM 18 C LIG 1 9.563 1.221 0.731 0.00 0.00 -0.008 C ATOM 19 C LIG 1 10.090 2.555 1.264 0.00 0.00 +0.008 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 20 ATOM 20 C LIG 1 4.952 -0.837 -2.063 0.00 0.00 +0.012 C ATOM 21 C LIG 1 3.838 0.195 -2.244 0.00 0.00 +0.009 C ATOM 22 C LIG 1 4.620 -2.115 -2.840 0.00 0.00 +0.009 C ENDBRANCH 11 20 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 23 ATOM 23 C LIG 1 1.931 -4.357 0.883 0.00 0.00 +0.012 C ATOM 24 C LIG 1 3.077 -5.377 0.886 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.159 -4.438 -0.438 0.00 0.00 +0.009 C ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 0.171 0.989 1.911 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 0.688 2.285 1.254 0.00 0.00 -0.015 C ATOM 28 C LIG 1 0.892 3.365 2.325 0.00 0.00 +0.007 C ATOM 29 C LIG 1 1.989 2.094 0.481 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.997 0.227 -0.332 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 -1.371 -0.986 -1.015 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -0.649 -1.623 -0.855 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -2.277 1.044 -0.103 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 -2.436 2.178 -1.097 0.00 0.00 +0.216 C ATOM 35 N LIG 1 -3.562 2.947 -1.058 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -3.590 3.588 -1.841 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -1.561 2.489 -1.907 0.00 0.00 -0.276 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.807 2.804 -0.297 0.00 0.00 +0.156 C ATOM 39 C LIG 1 -4.604 2.712 1.214 0.00 0.00 +0.038 C BRANCH 38 40 ATOM 40 C LIG 1 -5.722 1.689 -0.871 0.00 0.00 +0.233 C ATOM 41 N LIG 1 -6.889 1.491 -0.158 0.00 0.00 -0.308 N ATOM 42 H LIG 1 -7.189 2.264 0.427 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -5.452 1.071 -1.899 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 -8.006 0.644 -0.587 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 C LIG 1 -8.880 1.345 -1.660 0.00 0.00 +0.160 C BRANCH 45 46 ATOM 46 O LIG 1 -9.199 2.676 -1.200 0.00 0.00 -0.388 OA ATOM 47 H LIG 1 -9.650 3.092 -1.963 0.00 0.00 +0.210 HD ENDBRANCH 45 46 BRANCH 45 48 ATOM 48 C LIG 1 -8.284 1.448 -3.066 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O LIG 1 -9.264 2.078 -3.906 0.00 0.00 -0.392 OA ATOM 50 H LIG 1 -8.883 2.084 -4.802 0.00 0.00 +0.210 HD ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 51 ATOM 51 C LIG 1 -7.651 -0.811 -0.964 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 -7.102 -1.730 0.151 0.00 0.00 -0.015 C ATOM 53 C LIG 1 -5.676 -1.391 0.580 0.00 0.00 +0.007 C ATOM 54 C LIG 1 -8.022 -1.802 1.371 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 44 51 ENDBRANCH 41 44 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 24