REMARK Name = BDB052778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.498 -1.122 -0.661 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.890 -0.832 -1.295 0.00 0.00 +0.033 C ATOM 3 C LIG 1 1.127 -1.667 -2.574 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.216 -2.888 -2.655 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.202 -2.536 -2.623 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.750 -3.351 -2.348 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.519 -1.385 -1.773 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.996 -1.006 -0.258 0.00 0.00 -0.043 A ATOM 9 C LIG 1 2.430 -2.263 0.175 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.437 -2.374 1.139 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.034 -1.238 1.689 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.597 0.017 1.276 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.587 0.130 0.313 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 5.006 -1.504 2.609 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.822 -0.436 3.101 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 7.025 -0.184 2.189 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.641 0.704 1.126 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.663 0.858 0.222 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.577 1.907 0.364 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.479 3.020 1.683 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.597 2.089 -0.576 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.709 1.232 -1.678 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.777 1.453 -2.708 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.764 0.210 -1.841 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.746 0.025 -0.901 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 6.604 -1.239 -1.181 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -1.854 -0.197 1.264 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -0.986 0.059 0.192 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -0.631 1.202 -0.112 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.188 0.828 2.258 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.533 2.248 1.903 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.268 1.947 2.662 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.496 -1.506 1.521 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.022 -0.604 0.262 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.638 -0.572 0.489 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.000 -1.527 1.305 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.792 -2.545 1.864 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -4.108 -3.806 2.829 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.173 -2.582 1.645 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.786 -1.613 0.854 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -6.680 0.455 -0.588 0.00 0.00 +0.054 C BRANCH 41 42 ATOM 42 C LIG 1 -7.130 1.653 0.251 0.00 0.00 +0.112 C BRANCH 42 44 ATOM 43 C LIG 1 -8.985 2.624 -1.046 0.00 0.00 +0.400 C ATOM 44 N LIG 1 -7.717 2.696 -0.557 0.00 0.00 -0.281 N ATOM 45 H LIG 1 -7.173 3.499 -0.842 0.00 0.00 +0.152 HD ATOM 46 O LIG 1 -9.768 1.709 -0.847 0.00 0.00 -0.226 OA BRANCH 43 48 ATOM 47 C LIG 1 -10.538 3.752 -2.370 0.00 0.00 +0.282 C ATOM 48 O LIG 1 -9.232 3.725 -1.795 0.00 0.00 -0.454 OA ENDBRANCH 43 48 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14