REMARK Name = BDB007346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.450 -0.756 0.129 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.685 0.437 -0.466 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.503 1.712 -0.593 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -1.448 2.173 -1.909 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.089 3.317 -2.337 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.833 4.016 -1.389 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.932 3.560 -0.065 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.662 5.452 -1.852 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.712 1.300 -2.687 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -0.552 1.381 -3.681 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.271 2.393 0.339 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.263 0.215 -1.950 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.378 -0.714 -2.408 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.622 0.498 0.368 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.815 -0.954 0.873 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.424 -1.716 0.568 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.190 -2.359 -0.205 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.649 1.523 1.496 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.299 2.751 1.287 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.899 2.975 0.106 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.333 3.732 2.277 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.138 5.229 2.001 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.714 3.504 3.504 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.060 2.294 3.732 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.024 1.312 2.737 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.034 -1.654 0.225 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.241 -1.015 0.446 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.251 -0.214 1.066 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.938 -2.708 -0.399 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.508 -1.542 -0.090 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.644 -1.488 -1.628 0.00 0.00 +0.053 C ATOM 32 C LIG 1 6.099 -1.015 -1.428 0.00 0.00 +0.118 C ATOM 33 C LIG 1 5.682 -0.539 -0.020 0.00 0.00 +0.053 C BRANCH 32 34 ATOM 34 O LIG 1 7.108 -2.043 -1.468 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 7.944 -1.587 -1.270 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 36 ATOM 36 C LIG 1 -2.504 -1.386 -0.808 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -4.491 -2.826 -1.307 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.550 -2.353 -0.178 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -4.399 -1.634 0.885 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.900 -3.595 0.452 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6