REMARK Name = BDB057131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.074 -0.430 -0.191 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.415 -0.718 -0.343 0.00 0.00 -0.034 A ATOM 3 C LIG 1 2.048 -1.756 0.355 0.00 0.00 +0.005 A ATOM 4 C LIG 1 3.422 -1.980 0.216 0.00 0.00 +0.009 A ATOM 5 C LIG 1 4.207 -1.177 -0.623 0.00 0.00 -0.018 A ATOM 6 C LIG 1 3.570 -0.141 -1.323 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.196 0.086 -1.187 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 5.653 -1.413 -0.766 0.00 0.00 -0.018 A ATOM 9 C LIG 1 6.580 -0.381 -0.546 0.00 0.00 +0.008 A ATOM 10 C LIG 1 7.953 -0.604 -0.681 0.00 0.00 +0.001 A ATOM 11 C LIG 1 8.422 -1.865 -1.040 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.520 -2.902 -1.263 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.147 -2.677 -1.127 0.00 0.00 +0.008 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 S LIG 1 -1.056 -1.889 -0.785 0.00 0.00 -0.117 S BRANCH 14 20 ATOM 15 C LIG 1 -4.579 1.667 -2.514 0.00 0.00 +0.047 C ATOM 16 C LIG 1 -4.295 0.452 -1.674 0.00 0.00 -0.008 A ATOM 17 C LIG 1 -5.317 -0.161 -0.926 0.00 0.00 +0.124 A ATOM 18 C LIG 1 -5.022 -1.295 -0.166 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -3.721 -1.809 -0.135 0.00 0.00 +0.018 A ATOM 20 C LIG 1 -2.697 -1.196 -0.857 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -2.993 -0.077 -1.638 0.00 0.00 +0.021 A BRANCH 17 22 ATOM 22 O LIG 1 -6.550 0.426 -1.027 0.00 0.00 -0.481 OA BRANCH 22 23 ATOM 23 C LIG 1 -7.604 -0.063 -0.214 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 -7.500 0.278 1.263 0.00 0.00 +0.343 C ATOM 25 O LIG 1 -7.677 -0.499 2.189 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -7.217 1.574 1.502 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -7.163 1.639 2.478 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.467 -0.052 1.258 0.00 0.00 +0.058 C BRANCH 28 29 ATOM 29 C LIG 1 0.196 1.221 1.749 0.00 0.00 +0.007 A ATOM 30 C LIG 1 1.163 1.258 2.764 0.00 0.00 +0.047 A ATOM 31 CL LIG 1 1.688 -0.161 3.597 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 1.744 2.473 3.153 0.00 0.00 +0.020 A ATOM 33 C LIG 1 1.367 3.668 2.541 0.00 0.00 +0.004 A ATOM 34 C LIG 1 0.403 3.650 1.540 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -0.169 2.439 1.158 0.00 0.00 +0.128 A ATOM 36 F LIG 1 -1.096 2.454 0.188 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10