REMARK Name = BDB020023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.423 -0.341 -0.300 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.397 -1.331 -0.127 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.675 -0.991 0.327 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.979 0.351 0.592 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.016 1.357 0.415 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.736 1.000 -0.039 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.678 -2.017 0.524 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.457 -2.364 1.669 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -5.284 -3.394 1.388 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -5.029 -3.688 0.102 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.757 -4.757 -0.539 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -4.071 -2.900 -0.459 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.392 -1.717 3.026 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -4.867 -0.440 3.002 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.099 -2.375 3.983 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.112 -1.633 3.487 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.971 0.044 -0.426 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.872 0.750 0.293 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.919 -0.754 -0.795 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.040 -1.771 -1.468 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.348 -0.259 -0.775 0.00 0.00 +0.125 C BRANCH 21 28 ATOM 22 C LIG 1 7.714 -0.671 1.747 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.361 -0.058 1.563 0.00 0.00 -0.012 A ATOM 24 C LIG 1 5.930 0.968 2.398 0.00 0.00 +0.144 A ATOM 25 F LIG 1 6.705 1.408 3.399 0.00 0.00 -0.204 F ATOM 26 C LIG 1 4.686 1.538 2.185 0.00 0.00 +0.149 A ATOM 27 N LIG 1 3.844 1.162 1.193 0.00 0.00 -0.255 NA ATOM 28 C LIG 1 4.274 0.160 0.367 0.00 0.00 +0.062 A ATOM 29 C LIG 1 5.519 -0.458 0.521 0.00 0.00 +0.031 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.707 0.520 -2.017 0.00 0.00 +0.015 C ATOM 31 C LIG 1 4.724 -0.010 -3.002 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.270 0.037 -3.381 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.365 2.808 0.673 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -3.172 3.353 -0.405 0.00 0.00 -0.322 N ATOM 35 C LIG 1 -4.551 3.467 -0.348 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -5.400 3.208 0.576 0.00 0.00 -0.277 NA ATOM 37 H LIG 1 -4.939 2.858 1.412 0.00 0.00 +0.189 HD ATOM 38 S LIG 1 -5.150 4.108 -1.903 0.00 0.00 -0.059 S ATOM 39 C LIG 1 -3.526 4.178 -2.534 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -2.639 3.751 -1.627 0.00 0.00 +0.095 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8