REMARK Name = BDB011988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.354 1.080 -0.788 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.555 1.143 0.149 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.923 2.217 0.640 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.326 -0.016 0.221 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.843 -1.135 1.018 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.464 -1.360 1.300 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.110 -2.374 2.221 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.062 -3.190 2.823 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.395 -3.018 2.506 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.614 -0.719 0.588 0.00 0.00 -0.267 N ATOM 11 C LIG 1 1.850 -0.474 1.207 0.00 0.00 +0.220 C ATOM 12 O LIG 1 1.987 -0.443 2.431 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.775 -2.006 1.621 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.312 -0.284 -0.778 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.321 2.781 -1.424 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.565 2.166 -0.448 0.00 0.00 -0.301 N ATOM 17 H LIG 1 0.414 2.633 0.448 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.339 2.377 -2.590 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 2.136 3.995 -0.924 0.00 0.00 +0.137 C ATOM 20 C LIG 1 1.805 5.240 -1.755 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 4.218 3.337 -2.100 0.00 0.00 +0.101 C ATOM 22 N LIG 1 3.585 3.689 -0.834 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.062 4.510 -0.455 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.764 0.224 0.036 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -4.473 -0.766 -0.888 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.736 -1.350 -0.525 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -6.306 -2.327 -1.379 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -7.519 -2.954 -1.047 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -8.199 -2.612 0.117 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -7.689 -1.641 0.958 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -9.819 -3.470 0.551 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.657 -2.680 -2.564 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -4.471 -2.058 -2.949 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -6.474 -1.020 0.640 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -3.897 -1.079 -2.143 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -2.777 -0.372 -2.499 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -2.349 -0.449 -3.860 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 3.046 -0.256 0.276 0.00 0.00 +0.100 C BRANCH 38 39 ATOM 39 C LIG 1 4.435 -0.224 0.935 0.00 0.00 -0.002 C ATOM 40 C LIG 1 4.783 -1.518 1.678 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.233 -1.525 2.157 0.00 0.00 +0.000 C ATOM 42 C LIG 1 6.762 -0.143 2.546 0.00 0.00 +0.000 C ATOM 43 C LIG 1 5.646 0.808 2.947 0.00 0.00 +0.000 C ATOM 44 C LIG 1 4.653 1.028 1.806 0.00 0.00 +0.004 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8