REMARK Name = BDB006783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.018 0.887 1.551 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.660 0.167 0.520 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.913 -0.303 -0.560 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.534 -0.084 -0.608 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.112 0.615 0.419 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -0.638 1.113 1.495 0.00 0.00 +0.062 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.047 -0.052 0.666 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -4.419 0.306 1.544 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.895 -0.753 -0.164 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -4.603 -1.282 -1.236 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.338 -0.814 0.369 0.00 0.00 +0.150 C ATOM 12 C LIG 1 -7.168 0.397 -0.118 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -8.611 -0.202 -0.200 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -8.279 -1.618 -0.787 0.00 0.00 +0.080 C ATOM 15 N LIG 1 -7.018 -2.042 -0.145 0.00 0.00 -0.300 NA ATOM 16 H LIG 1 -6.401 -2.469 -0.848 0.00 0.00 +0.123 HD BRANCH 12 17 ATOM 17 C LIG 1 -7.039 1.735 0.604 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -6.649 1.877 1.944 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -6.324 0.795 2.662 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.562 3.135 2.550 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 -6.066 3.285 4.192 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -6.866 4.284 1.827 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -7.247 4.173 0.493 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -7.327 2.914 -0.111 0.00 0.00 +0.007 A ENDBRANCH 12 17 BRANCH 13 25 ATOM 25 C LIG 1 -9.573 0.585 -1.119 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -9.265 0.819 -2.472 0.00 0.00 +0.130 A ATOM 27 F LIG 1 -8.105 0.389 -2.984 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -10.121 1.511 -3.328 0.00 0.00 +0.058 A ATOM 29 C LIG 1 -11.326 1.996 -2.842 0.00 0.00 +0.044 A ATOM 30 CL LIG 1 -12.392 2.853 -3.883 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -11.670 1.792 -1.510 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -10.804 1.095 -0.657 0.00 0.00 +0.009 A ENDBRANCH 13 25 BRANCH 13 33 ATOM 33 C LIG 1 -9.145 -0.349 1.188 0.00 0.00 +0.076 C ATOM 34 N LIG 1 -9.575 -0.427 2.264 0.00 0.00 -0.196 NA ENDBRANCH 13 33 BRANCH 14 35 ATOM 35 C LIG 1 -9.400 -2.668 -0.613 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 -9.397 -3.891 -1.577 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -8.090 -4.693 -1.514 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -10.556 -4.821 -1.157 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.644 -3.442 -3.029 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 14 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 41 ATOM 40 C LIG 1 -2.239 1.978 3.669 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -2.846 1.314 2.566 0.00 0.00 -0.493 OA ENDBRANCH 1 41 BRANCH 5 42 ATOM 42 C LIG 1 1.590 0.775 0.329 0.00 0.00 +0.342 C ATOM 43 O LIG 1 2.256 0.341 -0.599 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 2.071 1.426 1.415 0.00 0.00 -0.424 OA BRANCH 44 45 ATOM 45 C LIG 1 3.497 1.576 1.403 0.00 0.00 +0.476 C BRANCH 45 46 ATOM 46 O LIG 1 3.880 2.680 0.578 0.00 0.00 -0.396 OA BRANCH 46 47 ATOM 47 C LIG 1 4.879 2.535 -0.331 0.00 0.00 +0.513 C ATOM 48 O LIG 1 5.181 3.420 -1.119 0.00 0.00 -0.203 OA BRANCH 47 49 ATOM 49 O LIG 1 5.500 1.334 -0.239 0.00 0.00 -0.431 OA BRANCH 49 50 ATOM 50 C LIG 1 6.519 1.110 -1.226 0.00 0.00 +0.263 C BRANCH 50 51 ATOM 51 C LIG 1 7.003 -0.333 -1.097 0.00 0.00 +0.201 C BRANCH 51 52 ATOM 52 O LIG 1 7.700 -0.528 0.141 0.00 0.00 -0.374 OA BRANCH 52 53 ATOM 53 C LIG 1 9.109 -0.312 0.045 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 C LIG 1 9.832 -1.605 -0.344 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 O LIG 1 11.234 -1.413 -0.534 0.00 0.00 -0.375 OA BRANCH 55 56 ATOM 56 C LIG 1 11.960 -1.344 0.693 0.00 0.00 +0.188 C BRANCH 56 57 ATOM 57 C LIG 1 13.453 -1.262 0.390 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 O LIG 1 14.176 -1.157 1.616 0.00 0.00 -0.375 OA BRANCH 58 59 ATOM 59 C LIG 1 15.591 -1.118 1.431 0.00 0.00 +0.188 C BRANCH 59 60 ATOM 60 C LIG 1 16.082 0.263 1.008 0.00 0.00 +0.200 C BRANCH 60 61 ATOM 61 O LIG 1 17.499 0.272 0.967 0.00 0.00 -0.284 OA BRANCH 61 62 ATOM 62 P LIG 1 18.186 1.614 0.437 0.00 0.00 +0.472 P ATOM 63 O LIG 1 17.705 2.145 -0.868 0.00 0.00 -0.228 OA BRANCH 62 64 ATOM 64 O LIG 1 18.011 2.665 1.626 0.00 0.00 -0.303 OA ATOM 65 H LIG 1 18.079 3.572 1.272 0.00 0.00 +0.222 HD ENDBRANCH 62 64 BRANCH 62 66 ATOM 66 O LIG 1 19.747 1.310 0.531 0.00 0.00 -0.303 OA ATOM 67 H LIG 1 19.990 0.997 1.420 0.00 0.00 +0.222 HD ENDBRANCH 62 66 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 5 42 TORSDOF 29