REMARK Name = BDB055448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.603 -0.097 0.402 0.00 0.00 -0.199 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.803 -0.274 1.183 0.00 0.00 +0.094 A ATOM 3 C LIG 1 -1.818 0.143 2.521 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -2.976 -0.003 3.286 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.138 -0.511 2.698 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -4.163 -0.892 1.347 0.00 0.00 -0.016 A ATOM 7 C LIG 1 -2.980 -0.759 0.600 0.00 0.00 +0.037 A BRANCH 6 8 ATOM 8 C LIG 1 -5.388 -1.428 0.732 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -5.372 -2.652 0.040 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -6.534 -3.165 -0.546 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -7.728 -2.457 -0.448 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -9.158 -3.084 -1.168 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -7.770 -1.243 0.232 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.607 -0.733 0.818 0.00 0.00 +0.010 A ENDBRANCH 6 8 BRANCH 3 15 ATOM 15 O LIG 1 -0.653 0.602 3.079 0.00 0.00 -0.404 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.765 1.946 3.525 0.00 0.00 +0.575 C ATOM 17 F LIG 1 -1.419 2.008 4.705 0.00 0.00 -0.133 F ATOM 18 F LIG 1 -1.396 2.724 2.619 0.00 0.00 -0.133 F ATOM 19 F LIG 1 0.479 2.442 3.707 0.00 0.00 -0.133 F ENDBRANCH 15 16 ENDBRANCH 3 15 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 S LIG 1 -0.048 -1.476 -0.446 0.00 0.00 +0.075 S ATOM 21 O LIG 1 -0.341 -2.669 0.321 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -0.506 -1.327 -1.812 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 1.735 -1.272 -0.384 0.00 0.00 +0.112 A ATOM 24 C LIG 1 2.580 -1.488 -1.496 0.00 0.00 -0.017 A ATOM 25 C LIG 1 2.041 -2.026 -2.798 0.00 0.00 +0.046 C ATOM 26 C LIG 1 3.963 -1.179 -1.363 0.00 0.00 -0.004 A ATOM 27 C LIG 1 4.906 -1.354 -2.532 0.00 0.00 +0.048 C ATOM 28 C LIG 1 4.466 -0.734 -0.122 0.00 0.00 +0.125 A ATOM 29 C LIG 1 3.626 -0.617 0.984 0.00 0.00 +0.048 A ATOM 30 C LIG 1 2.265 -0.870 0.852 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 5.816 -0.512 -0.022 0.00 0.00 -0.478 OA BRANCH 31 32 ATOM 32 C LIG 1 6.196 0.699 0.643 0.00 0.00 +0.278 C ATOM 33 C LIG 1 6.992 0.321 1.888 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 7.057 1.541 -0.295 0.00 0.00 +0.346 C ATOM 35 O LIG 1 8.131 2.063 -0.038 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 6.492 1.740 -1.505 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 7.149 2.281 -1.990 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 -0.358 1.232 -0.226 0.00 0.00 +0.132 C BRANCH 38 39 ATOM 39 C LIG 1 -1.525 1.740 -1.072 0.00 0.00 +0.020 C BRANCH 39 41 ATOM 40 C LIG 1 -2.320 3.563 -2.620 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -1.157 3.036 -1.795 0.00 0.00 -0.002 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13