REMARK Name = BDB011955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 1.862 -0.793 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.156 1.771 -0.988 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.865 2.750 -0.718 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.688 0.560 -1.428 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.912 -0.554 -1.953 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.357 -1.019 -1.489 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.851 -2.226 -2.047 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.222 -2.902 -3.091 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.942 -2.391 -3.615 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.163 -0.418 -0.440 0.00 0.00 -0.267 N ATOM 11 C LIG 1 2.549 -0.682 -0.336 0.00 0.00 +0.224 C ATOM 12 O LIG 1 3.256 -1.048 -1.277 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.491 -1.241 -3.050 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.660 0.772 0.225 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.991 3.623 -0.191 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.688 3.197 -0.311 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.062 3.818 -0.008 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 2.942 2.889 -0.439 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 2.117 5.084 0.280 0.00 0.00 +0.137 C ATOM 20 C LIG 1 3.572 5.550 0.334 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 1.932 4.544 2.678 0.00 0.00 +0.101 C ATOM 22 N LIG 1 1.375 5.291 1.552 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 1.403 6.286 1.778 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.177 0.491 -1.471 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.778 -0.739 -0.785 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.596 -0.972 0.618 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -4.023 -2.202 1.191 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -3.771 -2.447 2.569 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -3.148 -1.492 3.378 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -2.786 -0.269 2.838 0.00 0.00 +0.002 A ATOM 31 BR LIG 1 -4.254 -4.078 3.435 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -4.690 -3.127 0.358 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -4.949 -2.854 -0.983 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -3.015 -0.017 1.486 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.508 -1.669 -1.562 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -4.753 -1.327 -2.869 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -5.357 -2.300 -3.709 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 3.152 -0.517 1.062 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 4.068 -1.650 1.437 0.00 0.00 -0.021 A ATOM 40 C LIG 1 3.551 -2.855 1.902 0.00 0.00 +0.114 A ATOM 41 N LIG 1 4.305 -3.920 2.257 0.00 0.00 -0.263 NA ATOM 42 C LIG 1 5.640 -3.785 2.124 0.00 0.00 +0.111 A ATOM 43 C LIG 1 6.256 -2.635 1.660 0.00 0.00 +0.020 A ATOM 44 C LIG 1 5.454 -1.552 1.310 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8