REMARK Name = BDB000872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.001 -0.788 1.057 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.698 -0.168 0.010 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.998 0.601 -0.926 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.373 0.797 -0.839 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -1.082 0.182 0.201 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.469 0.436 0.215 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.057 1.245 -0.685 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.273 1.770 -1.630 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.957 1.574 -1.757 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.382 -0.613 1.147 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.153 -1.870 3.178 0.00 0.00 +0.277 C ATOM 12 O LIG 1 1.745 -1.541 1.927 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -3.279 -0.187 1.211 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -3.118 -1.190 1.191 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.491 0.291 1.594 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -5.468 -0.529 2.094 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -5.425 -1.532 2.232 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -6.616 0.109 2.405 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -6.339 1.397 2.140 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -5.030 1.557 1.630 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -7.366 2.453 2.362 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -8.334 2.545 1.192 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -8.962 1.342 0.907 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -8.620 0.540 1.437 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -8.537 3.620 0.630 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.929 1.082 -0.082 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -10.434 2.049 -0.956 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -11.401 1.708 -1.910 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -11.869 0.394 -1.991 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -11.374 -0.579 -1.121 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -10.407 -0.234 -0.173 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 C LIG 1 -11.913 2.709 -2.804 0.00 0.00 +0.099 C ATOM 33 N LIG 1 -12.333 3.506 -3.536 0.00 0.00 -0.191 NA ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 3.056 -0.372 -0.036 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 3.823 0.631 -0.702 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 5.296 0.489 -0.320 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 5.888 -0.845 -0.794 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 7.317 -0.977 -0.460 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 8.152 0.007 -1.171 0.00 0.00 +0.085 C ATOM 40 C LIG 1 9.626 -0.403 -1.306 0.00 0.00 +0.021 C ATOM 41 C LIG 1 10.063 -1.278 -0.130 0.00 0.00 +0.017 C ATOM 42 C LIG 1 9.183 -2.542 -0.071 0.00 0.00 +0.021 C ATOM 43 C LIG 1 7.793 -2.342 -0.692 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 11.557 -1.606 -0.171 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 O LIG 1 11.949 -2.172 -1.415 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 11.577 -3.068 -1.467 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 14