REMARK Name = BDB060172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.889 1.374 -1.755 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.245 1.240 -0.514 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.778 1.484 0.744 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.024 1.324 1.875 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.367 0.960 1.742 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.935 0.740 0.483 0.00 0.00 +0.057 A ATOM 7 C LIG 1 1.119 0.904 -0.636 0.00 0.00 -0.002 A ATOM 8 C LIG 1 1.469 0.852 -2.088 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.083 0.839 -2.735 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.307 0.990 -2.008 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -5.658 2.458 -0.807 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.688 1.582 -1.309 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.340 1.968 -1.447 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.016 3.299 -1.161 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.980 4.182 -0.669 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.297 3.759 -0.479 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -7.890 2.697 -0.030 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -6.914 1.915 -0.706 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -2.594 -0.508 -1.691 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -2.703 -0.863 -0.339 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -2.600 -0.161 0.389 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -2.751 -1.334 -2.588 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -3.073 -2.358 0.254 0.00 0.00 +0.075 S ATOM 24 O LIG 1 -3.056 -2.262 1.696 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -2.276 -3.361 -0.424 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.780 -2.534 -0.246 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -5.819 -1.839 0.409 0.00 0.00 +0.081 A ATOM 28 C LIG 1 -7.136 -2.045 -0.051 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -7.404 -2.897 -1.129 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.363 -3.570 -1.765 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.054 -3.398 -1.321 0.00 0.00 +0.029 A BRANCH 27 32 ATOM 32 C LIG 1 -5.601 -0.903 1.579 0.00 0.00 +0.419 C ATOM 33 F LIG 1 -4.540 -0.066 1.423 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -6.665 -0.069 1.793 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -5.425 -1.560 2.759 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 36 ATOM 36 N LIG 1 3.364 0.556 0.448 0.00 0.00 -0.192 N BRANCH 36 37 ATOM 37 S LIG 1 4.006 -0.695 -0.505 0.00 0.00 +0.076 S ATOM 38 O LIG 1 3.093 -1.817 -0.534 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 4.422 -0.079 -1.751 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 5.472 -1.208 0.423 0.00 0.00 +0.115 A ATOM 41 C LIG 1 6.782 -0.979 -0.072 0.00 0.00 -0.023 A ATOM 42 C LIG 1 7.103 -0.324 -1.390 0.00 0.00 +0.046 C ATOM 43 C LIG 1 7.883 -1.410 0.693 0.00 0.00 +0.008 A ATOM 44 C LIG 1 7.717 -2.073 1.910 0.00 0.00 -0.050 A ATOM 45 C LIG 1 8.914 -2.501 2.709 0.00 0.00 +0.044 C ATOM 46 C LIG 1 6.425 -2.297 2.385 0.00 0.00 +0.008 A ATOM 47 C LIG 1 5.293 -1.882 1.661 0.00 0.00 -0.023 A ATOM 48 C LIG 1 3.945 -2.216 2.254 0.00 0.00 +0.046 C ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 4.177 1.791 0.560 0.00 0.00 +0.251 C BRANCH 49 50 ATOM 50 C LIG 1 4.947 1.850 1.867 0.00 0.00 +0.324 C ATOM 51 O LIG 1 4.665 1.234 2.885 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 5.992 2.717 1.834 0.00 0.00 -0.479 OA ATOM 53 H LIG 1 6.130 3.177 0.981 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 6 36 TORSDOF 13