REMARK Name = BDB011768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 0.984 -1.383 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.254 0.930 -1.165 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.874 1.996 -1.024 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.889 -0.311 -1.131 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.290 -1.607 -1.439 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.078 -1.997 -1.293 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.417 -3.346 -1.589 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.496 -4.279 -2.074 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.799 -3.893 -2.275 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.158 -1.183 -0.772 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.507 -1.459 -1.093 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.897 -2.098 -2.067 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.177 -2.587 -1.963 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.843 0.144 -0.269 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.553 -0.979 -0.153 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.684 -0.333 -0.657 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.680 0.107 0.217 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.565 -0.119 1.597 0.00 0.00 +0.017 A ATOM 19 C LIG 1 4.437 -0.786 2.096 0.00 0.00 +0.012 A ATOM 20 C LIG 1 3.434 -1.219 1.222 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 6.656 0.370 2.491 0.00 0.00 +0.160 C ATOM 22 O LIG 1 7.528 1.113 2.045 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 6.658 -0.051 3.937 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 1.925 2.796 -1.704 0.00 0.00 +0.230 C ATOM 25 N LIG 1 0.672 2.381 -1.327 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -0.027 3.097 -1.124 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.812 2.015 -2.033 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.110 4.329 -1.721 0.00 0.00 +0.137 C ATOM 29 C LIG 1 1.598 4.855 -3.060 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 1.665 6.335 -0.400 0.00 0.00 +0.101 C ATOM 31 N LIG 1 1.380 4.914 -0.566 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 1.698 4.428 0.276 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -3.333 -0.248 -0.784 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.744 -1.066 0.435 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.828 -2.002 0.403 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -5.105 -2.767 1.571 0.00 0.00 -0.016 A ATOM 37 C LIG 1 -6.141 -3.716 1.577 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -6.928 -3.914 0.448 0.00 0.00 +0.018 A ATOM 39 C LIG 1 -6.701 -3.169 -0.698 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 -8.318 -5.193 0.480 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -4.351 -2.579 2.735 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -3.343 -1.625 2.782 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.669 -2.226 -0.717 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -3.068 -0.858 1.655 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -2.074 0.082 1.753 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -2.581 1.284 2.338 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8