REMARK Name = BDB005319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.967 -0.438 0.912 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.177 0.419 0.129 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.112 0.079 0.409 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.504 0.476 0.078 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.239 -0.472 0.980 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.384 -1.301 1.747 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.660 -2.114 2.613 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.056 -0.922 1.330 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.215 -1.273 1.622 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.651 -0.438 1.129 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.442 -1.606 1.181 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.902 -3.000 0.993 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.833 -1.489 1.380 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.444 -0.242 1.480 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.668 0.903 1.390 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.408 2.453 1.504 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.287 0.811 1.217 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.891 0.259 -1.383 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.521 1.255 -2.168 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.901 2.614 -1.646 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.880 0.959 -3.499 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.610 -0.289 -4.057 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.053 -0.612 -5.688 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.992 -1.272 -3.300 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.643 -1.002 -1.977 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.171 0.626 1.480 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.431 -0.444 0.956 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.117 -1.577 0.496 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.520 -1.631 0.518 0.00 0.00 -0.021 A ATOM 30 C LIG 1 6.237 -0.526 0.995 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.566 0.599 1.475 0.00 0.00 +0.047 A BRANCH 26 33 ATOM 32 C LIG 1 3.277 1.611 3.347 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.551 1.757 1.951 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.249 -2.842 0.002 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 6.768 -2.594 -1.298 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 6.319 -1.808 -1.652 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.677 1.445 -0.779 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.462 1.089 -2.248 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.140 2.835 -0.444 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7