REMARK Name = BDB048531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.580 0.653 -0.499 0.00 0.00 -0.016 A ATOM 2 C LIG 1 0.608 -0.287 -0.110 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.735 0.076 0.017 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.142 1.407 -0.231 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -0.179 2.343 -0.622 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.161 1.969 -0.755 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.513 1.735 -0.081 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.753 2.687 1.030 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.195 3.237 0.967 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.532 3.952 -0.285 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.552 5.400 -0.097 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.618 3.581 -1.388 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.178 2.100 -1.358 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 5.727 -0.474 -0.914 0.00 0.00 +0.033 A ATOM 15 C LIG 1 4.714 -1.250 -1.486 0.00 0.00 +0.024 A ATOM 16 C LIG 1 3.369 -0.884 -1.351 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.997 0.266 -0.640 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.023 1.034 -0.069 0.00 0.00 +0.010 A ATOM 19 C LIG 1 5.371 0.670 -0.204 0.00 0.00 +0.024 A BRANCH 14 21 ATOM 20 C LIG 1 8.216 -0.307 -0.639 0.00 0.00 +0.217 C ATOM 21 N LIG 1 7.055 -0.912 -1.095 0.00 0.00 -0.286 N ATOM 22 H LIG 1 7.167 -1.769 -1.622 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 8.294 0.734 0.001 0.00 0.00 -0.275 OA BRANCH 20 25 ATOM 24 C LIG 1 10.738 -0.475 -0.552 0.00 0.00 +0.013 C ATOM 25 C LIG 1 9.446 -1.108 -1.038 0.00 0.00 +0.093 C ENDBRANCH 20 25 ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 3 26 ATOM 26 N LIG 1 -1.765 -0.814 0.387 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -2.671 -0.350 0.407 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.684 -2.160 0.647 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -0.675 -2.856 0.644 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.966 -2.799 1.045 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -4.164 -2.675 0.320 0.00 0.00 +0.059 A ATOM 32 CL LIG 1 -4.222 -1.787 -1.171 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -5.330 -3.318 0.775 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.634 -3.242 0.030 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -5.256 -4.079 1.950 0.00 0.00 +0.148 A ATOM 36 F LIG 1 -6.354 -4.717 2.391 0.00 0.00 -0.203 F ATOM 37 C LIG 1 -4.076 -4.192 2.700 0.00 0.00 +0.061 A ATOM 38 C LIG 1 -2.924 -3.584 2.210 0.00 0.00 +0.040 A BRANCH 37 39 ATOM 39 N LIG 1 -4.000 -5.068 3.793 0.00 0.00 -0.356 N ATOM 40 H LIG 1 -4.905 -5.261 4.218 0.00 0.00 +0.142 HD ATOM 41 H LIG 1 -3.277 -4.851 4.471 0.00 0.00 +0.142 HD ENDBRANCH 37 39 ENDBRANCH 28 30 ENDBRANCH 3 26 TORSDOF 7