REMARK Name = BDB044869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 -1.270 -1.144 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.024 0.091 -1.883 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.117 0.834 -2.136 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.781 1.636 -2.662 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.985 0.514 -2.478 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.525 1.021 -1.715 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.733 1.223 -0.190 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -1.658 2.088 0.256 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -1.917 2.991 -0.015 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.052 1.910 0.257 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -4.261 3.084 -0.544 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -5.212 3.305 -0.518 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -5.289 0.999 0.224 0.00 0.00 +0.040 C BRANCH 13 14 ATOM 14 C LIG 1 -6.338 1.381 1.284 0.00 0.00 +0.058 C BRANCH 14 15 ATOM 15 C LIG 1 -5.877 1.191 2.708 0.00 0.00 +0.041 A ATOM 16 N LIG 1 -4.800 0.397 2.920 0.00 0.00 -0.260 NA ATOM 17 C LIG 1 -4.348 0.276 4.189 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -4.948 0.887 5.276 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -6.078 1.665 5.051 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -6.552 1.823 3.750 0.00 0.00 +0.023 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.552 0.210 -2.538 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 -3.816 -1.265 -2.171 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -2.865 -2.224 -2.920 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -3.526 -3.039 -4.036 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.525 -2.207 -4.828 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -5.635 -1.649 -3.941 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -5.281 -1.651 -2.453 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.472 -1.081 -0.397 0.00 0.00 +0.255 C ATOM 29 N LIG 1 1.478 -1.748 -1.095 0.00 0.00 -0.301 N ATOM 30 H LIG 1 1.813 -2.058 -1.999 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.281 -0.048 0.238 0.00 0.00 -0.272 OA BRANCH 28 32 ATOM 32 C LIG 1 3.855 -1.762 -0.502 0.00 0.00 +0.267 C BRANCH 32 33 ATOM 33 O LIG 1 4.930 -0.831 -0.363 0.00 0.00 -0.437 OA BRANCH 33 38 ATOM 34 C LIG 1 7.327 3.498 -0.538 0.00 0.00 +0.054 C ATOM 35 C LIG 1 6.332 3.337 -1.699 0.00 0.00 +0.037 C ATOM 36 C LIG 1 6.337 1.928 -2.280 0.00 0.00 +0.112 C ATOM 37 N LIG 1 6.067 0.936 -1.243 0.00 0.00 -0.267 N ATOM 38 C LIG 1 5.141 -0.063 -1.469 0.00 0.00 +0.404 C ATOM 39 O LIG 1 4.577 -0.257 -2.538 0.00 0.00 -0.226 OA ATOM 40 C LIG 1 6.683 1.138 0.066 0.00 0.00 +0.112 C ATOM 41 C LIG 1 7.818 2.152 0.017 0.00 0.00 +0.037 C BRANCH 34 42 ATOM 42 N LIG 1 8.484 4.301 -0.945 0.00 0.00 -0.327 NA ATOM 43 H LIG 1 9.136 4.394 -0.165 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 8.184 5.247 -1.181 0.00 0.00 +0.118 HD ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 3.991 -2.888 0.535 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 3.981 -2.455 1.985 0.00 0.00 -0.043 A ATOM 47 C LIG 1 2.790 -2.466 2.722 0.00 0.00 +0.004 A ATOM 48 C LIG 1 2.776 -2.056 4.055 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.957 -1.645 4.672 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.150 -1.637 3.952 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.161 -2.035 2.613 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -0.751 -1.660 0.080 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 C LIG 1 -0.554 -1.047 1.422 0.00 0.00 +0.038 A ATOM 54 N LIG 1 0.179 0.075 1.708 0.00 0.00 -0.348 N ATOM 55 H LIG 1 0.773 0.593 1.064 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 0.081 0.307 3.051 0.00 0.00 +0.196 A ATOM 57 N LIG 1 -0.690 -0.575 3.643 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 -1.092 -1.415 2.639 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 20