REMARK Name = BDB039864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.952 1.295 -3.037 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.680 1.905 -1.543 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -1.747 2.279 -2.522 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -1.671 3.625 -2.898 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -2.493 4.581 -2.293 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.395 4.205 -1.303 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -3.489 2.868 -0.923 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 -2.804 0.199 -1.071 0.00 0.00 +0.078 S ATOM 9 O LIG 1 -2.871 -0.652 -2.237 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -1.822 -0.018 -0.026 0.00 0.00 -0.150 OA BRANCH 8 12 ATOM 11 C LIG 1 -5.505 0.121 -0.922 0.00 0.00 +0.298 C ATOM 12 N LIG 1 -4.261 0.041 -0.284 0.00 0.00 -0.179 N ATOM 13 H LIG 1 -4.152 -0.274 0.671 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 -5.635 0.605 -2.037 0.00 0.00 -0.265 OA BRANCH 11 20 ATOM 15 C LIG 1 -10.882 -1.160 1.344 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -10.127 -0.538 0.331 0.00 0.00 +0.070 A ATOM 17 C LIG 1 -8.733 -0.615 0.393 0.00 0.00 +0.138 A ATOM 18 C LIG 1 -8.030 -1.253 1.398 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -6.657 -1.089 1.077 0.00 0.00 +0.063 A ATOM 20 C LIG 1 -6.598 -0.362 -0.103 0.00 0.00 +0.192 A ATOM 21 C LIG 1 -8.759 -1.865 2.424 0.00 0.00 +0.013 A ATOM 22 O LIG 1 -7.875 -0.079 -0.516 0.00 0.00 -0.450 OA ATOM 23 C LIG 1 -10.166 -1.802 2.378 0.00 0.00 +0.024 A BRANCH 15 25 ATOM 24 C LIG 1 -13.000 -2.232 1.975 0.00 0.00 +0.129 C ATOM 25 N LIG 1 -12.286 -1.111 1.360 0.00 0.00 -0.336 N ATOM 26 C LIG 1 -12.988 -0.454 0.258 0.00 0.00 +0.129 C ENDBRANCH 15 25 ENDBRANCH 11 20 ENDBRANCH 8 12 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 0.125 1.665 -3.897 0.00 0.00 +0.257 C BRANCH 27 28 ATOM 28 C LIG 1 0.950 0.413 -4.214 0.00 0.00 +0.201 C BRANCH 28 29 ATOM 29 O LIG 1 1.524 -0.214 -3.063 0.00 0.00 -0.374 OA BRANCH 29 30 ATOM 30 C LIG 1 2.537 0.544 -2.410 0.00 0.00 +0.188 C BRANCH 30 31 ATOM 31 C LIG 1 2.055 1.016 -1.037 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 O LIG 1 3.073 1.764 -0.367 0.00 0.00 -0.375 OA BRANCH 32 33 ATOM 33 C LIG 1 3.918 0.937 0.433 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 5.004 1.803 1.073 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 O LIG 1 5.865 1.037 1.915 0.00 0.00 -0.376 OA BRANCH 35 36 ATOM 36 C LIG 1 6.936 0.391 1.223 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 C LIG 1 8.148 1.323 1.071 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 N LIG 1 9.246 0.700 0.327 0.00 0.00 -0.340 N ATOM 39 H LIG 1 8.981 0.439 -0.625 0.00 0.00 +0.146 HD BRANCH 38 40 ATOM 40 C LIG 1 9.952 -0.343 0.933 0.00 0.00 +0.059 A ATOM 41 C LIG 1 10.302 -1.545 0.263 0.00 0.00 +0.157 A ATOM 42 C LIG 1 11.056 -2.618 0.893 0.00 0.00 +0.161 A ATOM 43 N LIG 1 11.210 -3.606 -0.003 0.00 0.00 -0.047 NA ATOM 44 O LIG 1 10.576 -3.171 -1.154 0.00 0.00 -0.241 OA ATOM 45 C LIG 1 11.511 -2.555 2.231 0.00 0.00 +0.092 A ATOM 46 C LIG 1 11.178 -1.344 2.874 0.00 0.00 +0.032 A ATOM 47 N LIG 1 10.014 -1.917 -0.994 0.00 0.00 -0.047 NA ATOM 48 C LIG 1 10.438 -0.295 2.258 0.00 0.00 +0.027 A BRANCH 45 49 ATOM 49 N LIG 1 12.262 -3.564 2.855 0.00 0.00 -0.266 N ATOM 50 H LIG 1 12.248 -4.437 2.317 0.00 0.00 +0.194 HD BRANCH 49 51 ATOM 51 O LIG 1 12.160 -3.734 4.233 0.00 0.00 -0.289 OA ATOM 52 H LIG 1 13.064 -3.540 4.546 0.00 0.00 +0.244 HD ENDBRANCH 49 51 ENDBRANCH 45 49 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 20