REMARK Name = BDB008025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.502 -0.452 -0.466 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.582 -2.115 -0.230 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.317 -1.721 -0.691 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.872 -2.785 -1.576 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.797 -3.820 -1.511 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.672 -5.014 -2.233 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.557 -5.150 -3.062 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.394 -4.141 -3.161 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.359 -6.597 -3.976 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.247 -2.958 -2.425 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.764 -3.423 -0.633 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.572 -3.975 -0.377 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.623 -1.435 0.512 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -3.869 -0.236 0.499 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.368 -2.365 1.182 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.695 -1.704 1.160 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.434 -1.847 1.990 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.938 -0.678 0.114 0.00 0.00 +0.238 C ATOM 19 N LIG 1 1.553 0.488 0.551 0.00 0.00 -0.311 N ATOM 20 H LIG 1 1.038 1.354 0.459 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.561 -1.736 0.048 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 2.947 0.541 0.954 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.183 1.710 1.911 0.00 0.00 +0.022 C ATOM 24 C LIG 1 4.623 1.742 2.428 0.00 0.00 +0.002 C ATOM 25 C LIG 1 5.639 1.163 1.442 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.192 1.341 -0.002 0.00 0.00 +0.002 C ATOM 27 C LIG 1 3.862 0.637 -0.279 0.00 0.00 +0.022 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 28 ATOM 28 N LIG 1 -1.204 0.622 0.247 0.00 0.00 -0.284 N ATOM 29 C LIG 1 -1.428 0.525 1.606 0.00 0.00 +0.329 C ATOM 30 O LIG 1 -1.054 -0.385 2.333 0.00 0.00 -0.279 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.800 1.706 -0.522 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 C LIG 1 -0.776 2.770 -0.851 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -0.393 3.709 0.121 0.00 0.00 +0.008 A ATOM 34 C LIG 1 0.591 4.657 -0.163 0.00 0.00 +0.038 A ATOM 35 C LIG 1 1.192 4.668 -1.415 0.00 0.00 +0.123 A ATOM 36 F LIG 1 2.140 5.575 -1.684 0.00 0.00 -0.205 F ATOM 37 C LIG 1 0.826 3.750 -2.391 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -0.158 2.801 -2.111 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 9