REMARK Name = BDB020782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.985 1.889 -1.289 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -3.866 2.686 -1.031 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -2.652 2.043 -0.856 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.337 2.647 -0.652 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.420 1.619 -0.605 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.040 0.288 -0.680 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.149 3.844 -0.564 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.497 0.660 -0.914 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -3.598 -0.136 -1.200 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -4.842 0.485 -1.378 0.00 0.00 +0.012 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.476 -0.533 -1.852 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.390 0.027 -3.146 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.106 -0.711 -4.224 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.519 -2.024 -4.030 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.138 -2.933 -5.351 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.440 -2.605 -2.767 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.050 -1.864 -1.686 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -6.521 3.966 -1.387 0.00 0.00 +0.091 C ATOM 19 C LIG 1 -6.343 2.474 -1.492 0.00 0.00 +0.160 C ATOM 20 O LIG 1 -7.293 1.734 -1.739 0.00 0.00 -0.292 OA ENDBRANCH 1 19 BRANCH 6 21 ATOM 21 O LIG 1 -0.741 -0.314 0.581 0.00 0.00 -0.347 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.772 -1.007 1.267 0.00 0.00 +0.172 C BRANCH 22 23 ATOM 23 C LIG 1 -1.235 -1.472 2.610 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -1.452 -0.562 3.807 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -2.256 -1.825 3.678 0.00 0.00 +0.012 C BRANCH 23 26 ATOM 26 C LIG 1 0.058 -2.251 2.508 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 O LIG 1 0.342 -2.995 3.685 0.00 0.00 -0.394 OA ATOM 28 H LIG 1 0.487 -2.354 4.400 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 BRANCH 5 29 ATOM 29 C LIG 1 1.014 1.835 -0.454 0.00 0.00 +0.148 C BRANCH 29 30 ATOM 30 C LIG 1 1.554 1.713 0.961 0.00 0.00 -0.004 A ATOM 31 C LIG 1 2.888 1.331 1.233 0.00 0.00 +0.112 A ATOM 32 C LIG 1 3.365 1.248 2.552 0.00 0.00 +0.048 A ATOM 33 C LIG 1 2.520 1.555 3.612 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 3.092 1.428 5.228 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 1.217 1.973 3.372 0.00 0.00 +0.020 A ATOM 36 C LIG 1 0.745 2.062 2.060 0.00 0.00 +0.008 A BRANCH 31 37 ATOM 37 S LIG 1 4.062 1.011 -0.075 0.00 0.00 +0.061 S ATOM 38 O LIG 1 5.379 0.864 0.507 0.00 0.00 -0.153 OA ATOM 39 O LIG 1 3.827 1.980 -1.124 0.00 0.00 -0.153 OA BRANCH 37 40 ATOM 40 N LIG 1 3.585 -0.527 -0.640 0.00 0.00 -0.172 NA ATOM 41 C LIG 1 4.212 -0.909 -1.953 0.00 0.00 +0.137 C ATOM 42 C LIG 1 5.325 -1.940 -1.753 0.00 0.00 +0.177 C ATOM 43 O LIG 1 4.854 -3.170 -1.184 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 3.723 -3.000 -0.322 0.00 0.00 +0.177 C ATOM 45 C LIG 1 3.692 -1.634 0.370 0.00 0.00 +0.137 C ENDBRANCH 37 40 ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 11