REMARK Name = BDB008075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 -0.066 -0.342 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.014 1.323 0.093 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.110 2.098 -0.442 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.129 3.316 0.233 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.059 4.329 -0.038 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.008 4.085 -1.033 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.021 2.887 -1.735 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.176 5.297 -1.396 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.091 3.301 1.127 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.180 4.099 1.686 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.076 1.891 -1.453 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.540 2.077 1.136 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 1.621 1.730 2.031 0.00 0.00 +0.354 C ATOM 14 O LIG 1 2.520 0.940 1.795 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.510 2.346 3.231 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 0.635 2.730 3.416 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.569 -1.344 0.315 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -1.405 -0.894 1.207 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.743 -0.993 -0.742 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -0.926 -1.376 -1.895 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.365 -2.354 1.614 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.768 -2.190 0.204 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.823 -1.530 -0.696 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -2.412 -3.586 -0.332 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 1.494 -0.012 -1.372 0.00 0.00 -0.284 N ATOM 26 C LIG 1 1.338 0.739 -2.526 0.00 0.00 +0.329 C ATOM 27 O LIG 1 2.018 0.649 -3.541 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 2.429 -1.133 -1.444 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 3.457 -1.119 -0.350 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.551 -0.248 -0.401 0.00 0.00 +0.169 A ATOM 31 F LIG 1 4.702 0.569 -1.453 0.00 0.00 -0.202 F ATOM 32 C LIG 1 5.495 -0.217 0.623 0.00 0.00 +0.197 A ATOM 33 F LIG 1 6.540 0.619 0.547 0.00 0.00 -0.199 F ATOM 34 C LIG 1 5.359 -1.061 1.717 0.00 0.00 +0.199 A ATOM 35 F LIG 1 6.272 -1.041 2.699 0.00 0.00 -0.199 F ATOM 36 C LIG 1 4.283 -1.933 1.786 0.00 0.00 +0.197 A ATOM 37 F LIG 1 4.148 -2.754 2.838 0.00 0.00 -0.199 F ATOM 38 C LIG 1 3.342 -1.961 0.760 0.00 0.00 +0.169 A ATOM 39 F LIG 1 2.298 -2.799 0.849 0.00 0.00 -0.202 F ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8