REMARK Name = BDB006785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.085 -0.346 -0.538 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.122 -1.290 -0.365 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.819 -2.574 0.090 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.497 -2.926 0.370 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.538 -1.999 0.191 0.00 0.00 +0.063 A ATOM 6 C LIG 1 0.238 -0.704 -0.258 0.00 0.00 +0.062 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.424 -0.884 -0.713 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.515 0.088 -1.016 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.607 -1.593 -0.660 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -4.754 -2.738 -0.243 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.771 -0.819 -1.320 0.00 0.00 +0.150 C ATOM 12 C LIG 1 -7.132 -1.122 -0.642 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -7.866 0.255 -0.662 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -6.639 1.198 -0.390 0.00 0.00 +0.080 C ATOM 15 N LIG 1 -5.538 0.661 -1.234 0.00 0.00 -0.300 NA ATOM 16 H LIG 1 -5.618 1.052 -2.179 0.00 0.00 +0.123 HD BRANCH 13 17 ATOM 17 C LIG 1 -8.989 0.332 0.389 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -8.710 0.300 1.767 0.00 0.00 +0.130 A ATOM 19 F LIG 1 -7.444 0.205 2.199 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -9.711 0.336 2.736 0.00 0.00 +0.058 A ATOM 21 C LIG 1 -11.040 0.395 2.341 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 -12.287 0.437 3.525 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -11.365 0.415 0.988 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -10.351 0.382 0.022 0.00 0.00 +0.009 A ENDBRANCH 13 17 BRANCH 12 25 ATOM 25 C LIG 1 -7.921 -2.309 -1.176 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -8.632 -3.115 -0.270 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -8.601 -2.810 1.037 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -9.381 -4.211 -0.700 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -10.255 -5.174 0.429 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -9.438 -4.524 -2.054 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -8.747 -3.735 -2.972 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.997 -2.635 -2.539 0.00 0.00 +0.007 A ENDBRANCH 12 25 BRANCH 13 33 ATOM 33 C LIG 1 -8.357 0.549 -2.041 0.00 0.00 +0.076 C ATOM 34 N LIG 1 -8.686 0.781 -3.133 0.00 0.00 -0.196 NA ENDBRANCH 13 33 BRANCH 14 35 ATOM 35 C LIG 1 -6.904 2.702 -0.634 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 -5.882 3.719 -0.035 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -4.452 3.492 -0.553 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -5.881 3.654 1.504 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -6.327 5.137 -0.453 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 14 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 1.929 -2.457 0.453 0.00 0.00 +0.342 C ATOM 41 O LIG 1 2.204 -3.584 0.833 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 2.819 -1.477 0.175 0.00 0.00 -0.421 OA BRANCH 42 43 ATOM 43 C LIG 1 4.204 -1.884 0.222 0.00 0.00 +0.371 C ATOM 44 C LIG 1 4.536 -2.565 -1.108 0.00 0.00 +0.101 C BRANCH 43 45 ATOM 45 O LIG 1 5.007 -0.703 0.373 0.00 0.00 -0.394 OA BRANCH 45 46 ATOM 46 C LIG 1 6.283 -0.947 0.762 0.00 0.00 +0.513 C ATOM 47 O LIG 1 6.769 -2.047 0.966 0.00 0.00 -0.203 OA BRANCH 46 48 ATOM 48 O LIG 1 6.929 0.244 0.867 0.00 0.00 -0.427 OA BRANCH 48 49 ATOM 49 C LIG 1 8.312 0.162 1.239 0.00 0.00 +0.217 C ATOM 50 C LIG 1 8.661 1.377 2.113 0.00 0.00 +0.191 C ATOM 51 C LIG 1 10.125 1.618 1.865 0.00 0.00 +0.154 C ATOM 52 O LIG 1 10.766 0.704 2.751 0.00 0.00 -0.343 OA ATOM 53 C LIG 1 9.905 0.673 3.902 0.00 0.00 +0.166 C ATOM 54 C LIG 1 9.882 -0.742 4.467 0.00 0.00 +0.074 C ATOM 55 C LIG 1 10.412 1.661 4.949 0.00 0.00 +0.074 C ATOM 56 C LIG 1 10.355 1.273 0.409 0.00 0.00 +0.044 C ATOM 57 O LIG 1 8.579 1.066 3.508 0.00 0.00 -0.340 OA ATOM 58 C LIG 1 9.297 0.210 0.043 0.00 0.00 +0.066 C BRANCH 58 59 ATOM 59 C LIG 1 8.690 0.474 -1.336 0.00 0.00 +0.154 C ATOM 60 O LIG 1 7.792 -0.565 -1.738 0.00 0.00 -0.343 OA ATOM 61 C LIG 1 7.788 -0.516 -3.174 0.00 0.00 +0.165 C ATOM 62 C LIG 1 7.927 -1.938 -3.703 0.00 0.00 +0.074 C ATOM 63 C LIG 1 6.501 0.139 -3.658 0.00 0.00 +0.074 C ATOM 64 O LIG 1 8.898 0.272 -3.629 0.00 0.00 -0.347 OA ATOM 65 C LIG 1 9.700 0.473 -2.466 0.00 0.00 +0.195 C ENDBRANCH 58 59 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 BRANCH 1 67 ATOM 66 C LIG 1 -0.478 1.863 -1.229 0.00 0.00 +0.277 C ATOM 67 O LIG 1 -1.487 0.888 -0.997 0.00 0.00 -0.493 OA ENDBRANCH 1 67 TORSDOF 16