REMARK Name = BDB023601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.376 -0.228 -0.653 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.688 0.747 0.099 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.316 0.624 0.258 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.389 1.506 0.965 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.882 0.984 0.793 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.873 -0.297 0.083 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.724 2.512 1.560 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.582 -0.414 -0.294 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.240 -1.383 -1.019 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.573 -2.414 -1.550 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.624 -1.296 -1.199 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.799 -0.379 -1.135 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.612 0.483 -2.236 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.444 0.424 -3.358 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.469 -0.515 -3.407 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.495 -0.592 -4.785 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.667 -1.391 -2.345 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.836 -1.325 -1.221 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.476 -0.994 -1.941 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.895 -0.120 -0.819 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.555 -0.491 0.496 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.987 -0.105 0.793 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.867 0.531 1.569 0.00 0.00 +0.007 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 O LIG 1 5.233 1.227 -1.171 0.00 0.00 -0.384 OA ATOM 25 H LIG 1 4.495 1.592 -1.687 0.00 0.00 +0.211 HD ENDBRANCH 20 24 ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 O LIG 1 -1.016 -1.404 0.984 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.916 -1.294 2.074 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -1.901 -2.603 2.844 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -1.860 -3.910 2.065 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -3.121 -3.509 2.763 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -1.146 -2.537 4.147 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -1.933 -1.834 5.098 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -2.679 -2.415 5.323 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.070 1.776 1.082 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -2.499 2.726 -0.025 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -1.536 3.374 -0.732 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -1.931 4.253 -1.685 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -3.256 4.517 -1.986 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -4.237 3.848 -1.256 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -3.857 2.948 -0.258 0.00 0.00 +0.026 A BRANCH 38 41 ATOM 41 C LIG 1 -3.599 5.446 -3.014 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -3.881 6.198 -3.852 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12