REMARK Name = BDB013501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.541 -2.321 1.073 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.380 -1.703 0.585 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.760 -1.511 1.389 0.00 0.00 -0.020 A ATOM 4 C LIG 1 0.749 -1.984 2.718 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -0.411 -2.615 3.203 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.540 -2.777 2.395 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.943 -1.832 3.632 0.00 0.00 +0.418 C ATOM 8 F LIG 1 1.775 -2.392 4.862 0.00 0.00 -0.166 F ATOM 9 F LIG 1 2.260 -0.526 3.860 0.00 0.00 -0.166 F ATOM 10 F LIG 1 3.067 -2.404 3.116 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 -2.787 -2.488 0.204 0.00 0.00 +0.060 C BRANCH 11 18 ATOM 12 C LIG 1 -3.491 0.880 -1.574 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -4.495 1.361 -0.735 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -4.942 0.666 0.381 0.00 0.00 +0.117 A ATOM 15 N LIG 1 -5.910 1.393 1.020 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.094 2.520 0.343 0.00 0.00 -0.065 NA ATOM 17 C LIG 1 -4.385 -0.584 0.688 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -3.396 -1.129 -0.158 0.00 0.00 -0.034 A ATOM 19 N LIG 1 -5.251 2.500 -0.708 0.00 0.00 -0.243 N ATOM 20 C LIG 1 -5.224 3.598 -1.637 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -2.971 -0.390 -1.279 0.00 0.00 +0.052 A BRANCH 12 23 ATOM 22 C LIG 1 -1.665 1.782 -2.698 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -3.085 1.622 -2.651 0.00 0.00 -0.493 OA ENDBRANCH 12 23 ENDBRANCH 11 18 BRANCH 11 24 ATOM 24 C LIG 1 -2.529 -3.385 -1.021 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 -2.303 -4.815 -0.615 0.00 0.00 +0.306 C ATOM 26 O LIG 1 -2.729 -5.380 0.378 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.581 -5.494 -1.529 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -1.522 -6.402 -1.164 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 3 29 ATOM 29 C LIG 1 1.954 -0.808 0.764 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 N LIG 1 1.573 0.519 0.220 0.00 0.00 -0.169 NA ATOM 31 S LIG 1 2.058 0.862 -1.357 0.00 0.00 +0.065 S ATOM 32 O LIG 1 1.558 2.175 -1.708 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 1.710 -0.291 -2.163 0.00 0.00 -0.153 OA ATOM 34 C LIG 1 3.824 0.967 -1.304 0.00 0.00 +0.147 A ATOM 35 C LIG 1 4.547 1.296 -0.155 0.00 0.00 +0.147 A ATOM 36 C LIG 1 5.946 1.240 -0.198 0.00 0.00 +0.047 A ATOM 37 C LIG 1 6.618 0.897 -1.372 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.895 0.589 -2.519 0.00 0.00 +0.002 A ATOM 39 O LIG 1 4.057 1.629 1.077 0.00 0.00 -0.486 OA ATOM 40 C LIG 1 2.906 2.482 1.077 0.00 0.00 +0.186 C ATOM 41 C LIG 1 3.038 3.411 2.282 0.00 0.00 +0.053 C ATOM 42 C LIG 1 4.502 0.615 -2.485 0.00 0.00 +0.032 A ATOM 43 C LIG 1 1.634 1.633 1.204 0.00 0.00 +0.154 C ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 9