REMARK Name = BDB063256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.604 0.536 -1.330 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.139 -0.470 -0.293 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.601 -0.020 -0.088 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.266 -0.582 1.159 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.451 -1.229 0.805 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.279 -1.846 1.720 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.877 -1.823 3.054 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.674 -1.209 3.436 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.859 -2.579 4.249 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.620 -1.199 -0.566 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.363 -1.651 -1.079 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.856 -0.590 2.484 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.549 -0.585 -1.198 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.413 -0.532 -2.410 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.488 1.544 -0.196 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.808 2.240 -0.618 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.705 3.766 -0.706 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.205 4.377 0.595 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.886 3.757 1.032 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.985 2.230 1.112 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.478 1.738 -1.267 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.889 2.559 -1.091 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.893 -1.943 -0.583 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.506 -2.793 0.468 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.347 -2.278 1.698 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.268 -4.152 0.258 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.210 -5.170 1.561 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.411 -4.693 -1.016 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.795 -3.870 -2.074 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.034 -2.509 -1.860 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 1.760 -0.084 -1.300 0.00 0.00 -0.284 N ATOM 32 H LIG 1 1.383 -0.926 -1.718 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.859 0.929 -1.013 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.130 2.034 -0.546 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 5.943 -0.248 -0.730 0.00 0.00 +0.037 A ATOM 36 C LIG 1 5.253 0.917 -0.383 0.00 0.00 +0.015 A ATOM 37 C LIG 1 3.865 0.996 -0.560 0.00 0.00 +0.024 A ATOM 38 C LIG 1 3.154 -0.081 -1.094 0.00 0.00 +0.033 A ATOM 39 C LIG 1 3.852 -1.240 -1.455 0.00 0.00 +0.024 A ATOM 40 C LIG 1 5.237 -1.323 -1.279 0.00 0.00 +0.015 A BRANCH 35 44 ATOM 41 C LIG 1 9.393 0.245 0.743 0.00 0.00 +0.128 C ATOM 42 N LIG 1 7.995 0.391 0.427 0.00 0.00 -0.314 N ATOM 43 H LIG 1 7.398 0.811 1.126 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 7.418 -0.380 -0.562 0.00 0.00 +0.244 C ATOM 45 O LIG 1 8.047 -1.167 -1.260 0.00 0.00 -0.270 OA ENDBRANCH 35 44 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 4