REMARK Name = BDB030469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.419 -0.256 -1.844 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.415 -1.293 -1.420 0.00 0.00 +0.289 A ATOM 3 O LIG 1 -0.296 -2.459 -1.787 0.00 0.00 -0.264 OA ATOM 4 C LIG 1 -1.500 -0.898 -0.478 0.00 0.00 +0.209 A ATOM 5 F LIG 1 -2.223 -1.930 0.008 0.00 0.00 -0.198 F ATOM 6 C LIG 1 -1.729 0.377 -0.106 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -0.814 1.397 -0.642 0.00 0.00 +0.077 A ATOM 8 C LIG 1 0.206 1.056 -1.449 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.963 2.836 -0.265 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -1.311 3.184 0.857 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.768 3.751 -1.256 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.992 4.711 -1.022 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.747 3.501 -2.234 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -2.705 0.797 0.787 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -2.496 1.677 1.276 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.034 0.369 0.981 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -4.720 0.804 2.128 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.111 1.647 2.977 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.021 0.398 2.418 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.675 -0.483 1.560 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -6.018 -0.922 0.408 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -4.709 -0.505 0.126 0.00 0.00 +0.027 A BRANCH 20 23 ATOM 23 S LIG 1 -8.342 -0.991 1.933 0.00 0.00 -0.128 S ATOM 24 C LIG 1 -8.099 -2.784 2.047 0.00 0.00 +0.090 C ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 25 ATOM 25 C LIG 1 1.534 -0.580 -2.735 0.00 0.00 +0.163 C BRANCH 25 29 ATOM 26 C LIG 1 4.528 -0.660 -0.402 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.256 -0.903 -0.910 0.00 0.00 +0.169 A ATOM 28 F LIG 1 2.400 -1.673 -0.224 0.00 0.00 -0.201 F ATOM 29 C LIG 1 2.893 -0.336 -2.130 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.850 0.437 -2.800 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.099 0.619 -2.216 0.00 0.00 +0.113 A ATOM 32 N LIG 1 5.461 0.093 -1.025 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.905 -1.177 0.869 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.224 -1.857 1.209 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 5.054 0.006 2.048 0.00 0.00 +0.110 S ATOM 36 O LIG 1 5.213 -0.680 3.306 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.018 0.990 1.843 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 7.712 -0.140 1.797 0.00 0.00 +0.129 C ATOM 39 N LIG 1 6.519 0.688 1.610 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 6.425 1.055 0.659 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9