REMARK Name = BDB013446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.258 1.430 0.424 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.103 1.286 0.101 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.099 1.253 1.093 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.717 1.429 2.422 0.00 0.00 +0.128 A ATOM 5 F LIG 1 -1.647 1.429 3.389 0.00 0.00 -0.205 F ATOM 6 C LIG 1 0.613 1.615 2.772 0.00 0.00 +0.039 A ATOM 7 C LIG 1 1.593 1.622 1.779 0.00 0.00 +0.007 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.356 1.465 -0.643 0.00 0.00 +0.060 C BRANCH 8 19 ATOM 9 C LIG 1 2.693 -1.519 0.384 0.00 0.00 +0.046 C ATOM 10 C LIG 1 3.825 -0.549 0.208 0.00 0.00 -0.017 A ATOM 11 C LIG 1 5.138 -1.007 0.485 0.00 0.00 +0.116 A ATOM 12 N LIG 1 5.560 -2.238 0.928 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 6.880 -2.209 1.046 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 7.288 -0.980 0.685 0.00 0.00 -0.247 N ATOM 15 C LIG 1 8.692 -0.670 0.715 0.00 0.00 +0.175 C ATOM 16 C LIG 1 6.240 -0.180 0.317 0.00 0.00 +0.089 A ATOM 17 C LIG 1 6.141 1.131 -0.136 0.00 0.00 +0.030 A ATOM 18 C LIG 1 4.852 1.589 -0.423 0.00 0.00 +0.007 A ATOM 19 C LIG 1 3.691 0.790 -0.263 0.00 0.00 -0.034 A ENDBRANCH 8 19 BRANCH 8 20 ATOM 20 C LIG 1 1.986 1.173 -2.111 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 1.699 -0.268 -2.423 0.00 0.00 +0.306 C ATOM 22 O LIG 1 0.724 -0.912 -2.077 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 2.659 -0.836 -3.180 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 2.364 -1.763 -3.298 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 ENDBRANCH 1 8 BRANCH 3 25 ATOM 25 C LIG 1 -2.567 1.093 0.765 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 N LIG 1 -2.830 0.475 -0.562 0.00 0.00 -0.169 NA ATOM 27 S LIG 1 -4.164 1.057 -1.414 0.00 0.00 +0.065 S ATOM 28 O LIG 1 -4.228 0.369 -2.687 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -4.106 2.504 -1.362 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -5.587 0.557 -0.481 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -5.615 -0.560 0.357 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -6.761 -0.796 1.130 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -7.874 0.042 1.046 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.849 1.141 0.195 0.00 0.00 +0.002 A ATOM 35 O LIG 1 -4.620 -1.470 0.582 0.00 0.00 -0.486 OA ATOM 36 C LIG 1 -3.847 -1.842 -0.564 0.00 0.00 +0.186 C ATOM 37 C LIG 1 -3.483 -3.317 -0.395 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -6.708 1.403 -0.561 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -2.571 -0.992 -0.625 0.00 0.00 +0.154 C ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 7