REMARK Name = BDB014684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.233 -0.331 -0.572 0.00 0.00 -0.284 N ATOM 2 C LIG 1 0.735 -1.588 0.075 0.00 0.00 +0.140 C ATOM 3 C LIG 1 1.507 -1.948 1.389 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.916 -1.965 1.141 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 3.419 -0.727 0.638 0.00 0.00 +0.149 C ATOM 6 C LIG 1 4.814 -1.112 0.098 0.00 0.00 +0.052 C ATOM 7 C LIG 1 2.626 -0.109 -0.548 0.00 0.00 +0.249 C ATOM 8 O LIG 1 3.197 0.620 -1.364 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.773 -1.630 0.302 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -1.391 -0.872 1.309 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.770 -0.938 1.500 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.324 -0.181 2.459 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -3.559 -1.763 0.700 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -5.268 -1.832 0.920 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -2.963 -2.531 -0.298 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -1.579 -2.468 -0.494 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 1.158 -3.334 1.916 0.00 0.00 -0.015 A ATOM 18 C LIG 1 0.350 -3.473 3.058 0.00 0.00 +0.026 A ATOM 19 C LIG 1 0.003 -4.741 3.532 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -0.997 -4.893 4.927 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.457 -5.886 2.881 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.268 -5.764 1.753 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.616 -4.499 1.272 0.00 0.00 +0.006 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 0.512 0.291 -1.739 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 0.426 -0.733 -2.866 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.454 -0.267 -4.307 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.774 -0.945 -3.766 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -0.799 0.955 -1.306 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -1.080 2.536 -2.098 0.00 0.00 -0.024 S ATOM 30 O LIG 1 0.009 3.417 -1.696 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -1.349 2.296 -3.507 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -3.051 4.429 -2.163 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -2.628 3.186 -1.361 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -2.397 3.589 0.100 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -3.746 2.138 -1.440 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 3.621 0.305 1.782 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 C LIG 1 2.578 1.382 1.879 0.00 0.00 +0.082 A ATOM 38 S LIG 1 2.892 2.954 1.230 0.00 0.00 -0.066 S ATOM 39 C LIG 1 1.367 3.489 1.792 0.00 0.00 +0.116 A ATOM 40 C LIG 1 0.721 2.447 2.441 0.00 0.00 +0.133 A ATOM 41 N LIG 1 1.399 1.239 2.457 0.00 0.00 -0.251 NA BRANCH 39 42 ATOM 42 C LIG 1 0.893 4.840 1.621 0.00 0.00 +0.345 C ATOM 43 O LIG 1 -0.107 5.300 2.160 0.00 0.00 -0.244 OA BRANCH 42 44 ATOM 44 O LIG 1 1.667 5.589 0.789 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 2.357 5.048 0.346 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11