REMARK Name = BDB005258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.923 0.498 0.999 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.003 -0.438 0.496 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.225 0.066 0.793 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.660 -0.271 0.666 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.250 0.860 1.446 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.276 1.782 1.910 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.437 2.819 2.534 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.017 1.210 1.500 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.297 1.482 1.642 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.648 1.090 1.543 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.571 0.082 1.894 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.175 -1.274 2.408 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.951 0.366 1.847 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.412 1.639 1.518 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.498 2.646 1.244 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.060 4.225 0.855 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.130 2.381 1.264 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.184 -0.391 -0.764 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.056 0.595 -1.775 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.340 1.907 -1.584 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.597 0.347 -3.054 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.260 -0.843 -3.339 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.907 -1.113 -4.910 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.392 -1.816 -2.362 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.858 -1.591 -1.092 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 26 C LIG 1 6.120 0.229 0.824 0.00 0.00 +0.218 A ATOM 27 N LIG 1 5.448 0.248 -0.346 0.00 0.00 -0.177 NA ATOM 28 C LIG 1 4.098 0.354 -0.273 0.00 0.00 +0.228 A ATOM 29 C LIG 1 3.381 0.397 0.925 0.00 0.00 +0.079 A ATOM 30 C LIG 1 4.122 0.389 2.112 0.00 0.00 +0.022 A ATOM 31 C LIG 1 5.510 0.300 2.064 0.00 0.00 +0.068 A BRANCH 26 33 ATOM 32 C LIG 1 8.060 0.116 -0.480 0.00 0.00 +0.279 C ATOM 33 O LIG 1 7.497 0.130 0.828 0.00 0.00 -0.480 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.380 0.403 -1.454 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.198 0.544 -2.610 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.329 -1.733 -0.094 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.964 -1.824 -1.575 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.733 -2.899 0.698 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6