REMARK Name = BDB023578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.047 1.035 0.492 0.00 0.00 +0.194 C ATOM 2 N LIG 1 2.429 -0.063 -0.413 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.351 -0.517 -1.157 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.348 -1.299 -2.089 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.160 0.183 -0.690 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.156 0.026 -1.104 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.142 0.847 -0.531 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -1.736 1.786 0.453 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.399 1.916 0.837 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.067 2.821 1.766 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.557 1.113 0.256 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.700 2.390 0.176 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.108 3.258 1.206 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.678 4.502 0.921 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.837 4.905 -0.400 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.536 6.437 -0.752 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.422 4.079 -1.440 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.851 2.835 -1.155 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 3.344 0.084 2.318 0.00 0.00 +0.197 C ATOM 20 O LIG 1 2.128 0.644 1.864 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -3.622 0.725 -0.900 0.00 0.00 +0.094 C ATOM 22 C LIG 1 -3.866 0.188 -2.317 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 -4.322 -0.101 0.185 0.00 0.00 +0.060 C ATOM 24 C LIG 1 -4.032 -1.613 0.306 0.00 0.00 +0.116 C ATOM 25 N LIG 1 -5.456 -1.772 0.565 0.00 0.00 -0.301 N ATOM 26 C LIG 1 -6.160 -2.947 0.571 0.00 0.00 +0.212 C ATOM 27 O LIG 1 -5.621 -4.049 0.639 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 -7.654 -2.797 0.467 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -5.813 -0.469 0.022 0.00 0.00 +0.116 C ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 -4.210 2.034 -0.881 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -3.635 2.618 -1.407 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 3.799 -0.313 -0.859 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 4.391 -1.633 -0.404 0.00 0.00 +0.059 A ATOM 34 N LIG 1 5.412 -1.568 0.494 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 5.962 -2.740 0.903 0.00 0.00 +0.131 A ATOM 36 C LIG 1 5.547 -3.983 0.459 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 6.295 -5.419 1.026 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 4.511 -4.038 -0.462 0.00 0.00 +0.023 A ATOM 39 C LIG 1 3.927 -2.850 -0.903 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7