REMARK Name = BDB012251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.916 0.873 -1.242 0.00 0.00 +0.077 C ATOM 2 C LIG 1 -1.979 0.987 0.286 0.00 0.00 +0.015 C ATOM 3 C LIG 1 -0.893 0.149 0.960 0.00 0.00 +0.023 C ATOM 4 C LIG 1 0.506 0.513 0.445 0.00 0.00 +0.073 C ATOM 5 C LIG 1 0.569 0.405 -1.083 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -0.517 1.240 -1.757 0.00 0.00 +0.015 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.919 2.195 -2.575 0.00 0.00 +0.248 A ATOM 8 O LIG 1 -4.221 1.175 -1.976 0.00 0.00 -0.420 OA ATOM 9 C LIG 1 -2.968 1.718 -1.873 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -2.898 2.940 -2.356 0.00 0.00 -0.112 NA ATOM 11 N LIG 1 -4.162 3.248 -2.814 0.00 0.00 -0.107 NA BRANCH 7 15 ATOM 12 C LIG 1 -9.081 1.599 -3.392 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -8.450 2.800 -3.717 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -7.090 2.989 -3.449 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -6.333 1.976 -2.846 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -6.976 0.772 -2.518 0.00 0.00 +0.017 A ATOM 17 C LIG 1 -8.339 0.584 -2.789 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 -11.082 0.319 -3.462 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -10.409 1.547 -3.708 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 20 ATOM 20 N LIG 1 1.521 -0.337 1.050 0.00 0.00 -0.312 N ATOM 21 H LIG 1 1.750 -1.214 0.599 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 1.969 -0.127 2.340 0.00 0.00 +0.214 C ATOM 23 O LIG 1 1.580 0.797 3.044 0.00 0.00 -0.276 OA BRANCH 22 24 ATOM 24 C LIG 1 2.952 -1.186 2.799 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 3.664 -0.824 4.099 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 S LIG 1 4.963 0.436 3.885 0.00 0.00 -0.087 S BRANCH 26 27 ATOM 27 C LIG 1 6.262 -0.502 3.222 0.00 0.00 +0.170 A ATOM 28 N LIG 1 7.402 0.230 3.099 0.00 0.00 -0.301 N ATOM 29 H LIG 1 7.397 1.198 3.383 0.00 0.00 +0.171 HD ATOM 30 C LIG 1 8.568 -0.284 2.598 0.00 0.00 +0.260 A ATOM 31 O LIG 1 9.588 0.386 2.487 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 8.511 -1.700 2.195 0.00 0.00 +0.065 A ATOM 33 C LIG 1 7.294 -2.370 2.361 0.00 0.00 +0.079 A ATOM 34 C LIG 1 7.216 -3.714 1.987 0.00 0.00 +0.028 A ATOM 35 C LIG 1 8.332 -4.370 1.458 0.00 0.00 +0.002 A ATOM 36 C LIG 1 9.539 -3.687 1.298 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.634 -2.347 1.669 0.00 0.00 +0.015 A ATOM 38 N LIG 1 6.151 -1.743 2.888 0.00 0.00 -0.223 NA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 20 TORSDOF 8