REMARK Name = BDB057129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.604 0.220 -0.275 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.040 -0.298 -0.271 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.980 0.113 -1.228 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -4.294 -0.368 -1.194 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.709 -1.274 -0.207 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.765 -1.685 0.746 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.451 -1.205 0.716 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -6.091 -1.781 -0.175 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -6.355 -3.163 -0.166 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -7.666 -3.644 -0.135 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -8.724 -2.745 -0.111 0.00 0.00 +0.123 A ATOM 12 F LIG 1 -9.982 -3.206 -0.081 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -8.497 -1.376 -0.119 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -7.185 -0.896 -0.151 0.00 0.00 +0.011 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 S LIG 1 0.258 -0.371 -1.810 0.00 0.00 -0.117 S BRANCH 15 21 ATOM 16 C LIG 1 3.988 -2.197 1.473 0.00 0.00 +0.047 C ATOM 17 C LIG 1 3.632 -1.338 0.295 0.00 0.00 -0.008 A ATOM 18 C LIG 1 4.584 -0.532 -0.342 0.00 0.00 +0.124 A ATOM 19 C LIG 1 4.249 0.228 -1.462 0.00 0.00 +0.047 A ATOM 20 C LIG 1 2.930 0.246 -1.914 0.00 0.00 +0.018 A ATOM 21 C LIG 1 1.944 -0.481 -1.243 0.00 0.00 +0.009 A ATOM 22 C LIG 1 2.306 -1.292 -0.161 0.00 0.00 +0.021 A BRANCH 18 23 ATOM 23 O LIG 1 5.883 -0.504 0.098 0.00 0.00 -0.481 OA BRANCH 23 24 ATOM 24 C LIG 1 6.037 0.483 1.129 0.00 0.00 +0.349 C BRANCH 24 25 ATOM 25 C LIG 1 6.766 1.699 0.583 0.00 0.00 +0.343 C ATOM 26 O LIG 1 6.778 2.794 1.127 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 7.439 1.444 -0.566 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 7.291 0.512 -0.841 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 15 21 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 C LIG 1 -0.579 1.760 -0.113 0.00 0.00 +0.058 C BRANCH 29 30 ATOM 30 C LIG 1 0.768 2.378 0.193 0.00 0.00 +0.007 A ATOM 31 C LIG 1 1.417 2.243 1.430 0.00 0.00 +0.047 A ATOM 32 CL LIG 1 0.718 1.361 2.741 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 2.664 2.842 1.655 0.00 0.00 +0.020 A ATOM 34 C LIG 1 3.283 3.587 0.653 0.00 0.00 +0.004 A ATOM 35 C LIG 1 2.648 3.740 -0.575 0.00 0.00 +0.039 A ATOM 36 C LIG 1 1.408 3.143 -0.791 0.00 0.00 +0.128 A ATOM 37 F LIG 1 0.829 3.308 -1.990 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10