REMARK Name = BDB043457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.244 0.037 -1.212 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.251 -0.141 -0.131 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.561 0.683 -0.425 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.346 1.998 -0.964 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -0.982 2.404 -0.982 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.058 1.361 -1.645 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.811 1.718 -2.441 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.608 -1.598 0.160 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.405 -2.124 1.446 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.744 -3.448 1.734 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.292 -4.256 0.740 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.706 -5.887 1.096 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.506 -3.751 -0.539 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.170 -2.426 -0.828 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.457 0.818 0.797 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.116 1.661 1.867 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -3.939 1.742 2.991 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.497 2.770 4.298 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.109 0.992 3.069 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.462 0.154 2.012 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.642 0.068 0.885 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.853 -0.948 -1.383 0.00 0.00 +0.101 C BRANCH 22 23 ATOM 23 C LIG 1 1.422 -0.974 -2.786 0.00 0.00 +0.011 C ATOM 24 C LIG 1 0.558 -1.392 -3.953 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.675 -2.286 -3.493 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 1.930 -0.980 -0.289 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 2.751 0.561 0.046 0.00 0.00 -0.024 S ATOM 28 O LIG 1 3.486 0.948 -1.141 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 1.754 1.448 0.624 0.00 0.00 -0.174 OA BRANCH 27 31 ATOM 30 C LIG 1 3.286 -0.347 2.611 0.00 0.00 +0.035 C ATOM 31 C LIG 1 3.981 0.201 1.357 0.00 0.00 +0.080 C ATOM 32 C LIG 1 4.690 1.520 1.711 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.022 -0.808 0.854 0.00 0.00 +0.035 C ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -0.894 3.724 -1.740 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 C LIG 1 0.278 4.540 -1.266 0.00 0.00 +0.308 C ATOM 36 O LIG 1 0.161 5.508 -0.527 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 1.476 4.128 -1.728 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 1.460 3.281 -2.240 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10