REMARK Name = BDB060138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 0.385 -0.291 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.918 0.076 0.598 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.854 -0.317 2.037 0.00 0.00 +0.058 C ATOM 4 C LIG 1 2.322 -0.147 2.448 0.00 0.00 +0.110 C ATOM 5 N LIG 1 3.136 -0.311 1.234 0.00 0.00 -0.325 N ATOM 6 C LIG 1 2.265 0.068 0.194 0.00 0.00 +0.035 A ATOM 7 C LIG 1 2.596 0.382 -1.116 0.00 0.00 +0.023 A ATOM 8 C LIG 1 1.584 0.737 -2.009 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.247 0.753 -1.594 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.490 0.501 0.068 0.00 0.00 -0.192 N BRANCH 10 11 ATOM 11 S LIG 1 -2.257 -0.897 0.671 0.00 0.00 +0.076 S ATOM 12 O LIG 1 -1.811 -2.060 -0.068 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -2.115 -0.872 2.113 0.00 0.00 -0.150 OA BRANCH 11 19 ATOM 14 C LIG 1 -8.109 0.064 -0.920 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -6.688 -0.197 -0.517 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -6.302 -0.114 0.821 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -4.969 -0.332 1.224 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.696 -0.251 2.702 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -3.993 -0.618 0.235 0.00 0.00 +0.115 A ATOM 20 C LIG 1 -4.375 -0.698 -1.130 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -3.428 -1.038 -2.252 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -5.720 -0.481 -1.480 0.00 0.00 +0.008 A ENDBRANCH 11 19 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -1.879 1.793 0.685 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -2.971 2.454 -0.125 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -3.095 2.452 -1.340 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -3.855 3.126 0.642 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -4.514 3.463 -0.003 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 5 28 ATOM 28 C LIG 1 4.505 0.199 1.260 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 C LIG 1 5.456 -0.618 0.408 0.00 0.00 -0.030 A ATOM 30 C LIG 1 6.533 0.011 -0.238 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.454 -0.726 -1.004 0.00 0.00 +0.055 A ATOM 32 C LIG 1 7.282 -2.112 -1.122 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.226 -2.750 -0.474 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.325 -2.009 0.291 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 C LIG 1 8.585 -0.027 -1.716 0.00 0.00 +0.417 C ATOM 36 F LIG 1 9.660 -0.833 -1.944 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.212 0.453 -2.935 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.067 1.045 -1.025 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 9