REMARK Name = BDB056656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.365 -1.193 0.481 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.515 -0.168 -0.147 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.041 -0.467 -0.096 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.310 -1.967 -0.106 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.621 -2.656 1.078 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.855 -4.177 0.933 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.110 -2.398 1.017 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.658 -3.231 1.506 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.304 1.233 0.440 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.258 1.448 1.829 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.089 2.734 2.346 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.026 3.819 1.481 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.243 5.401 2.121 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.029 3.631 0.103 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.197 2.344 -0.416 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.830 0.236 -1.197 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.622 -0.040 -2.558 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.357 0.636 -3.534 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.079 0.293 -5.197 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.309 1.588 -3.174 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.528 1.867 -1.827 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.795 1.197 -0.846 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.845 -1.177 0.218 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.203 -2.028 -0.994 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.091 -1.523 -2.415 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.216 -2.648 -1.960 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.517 0.199 0.177 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.298 0.106 0.314 0.00 0.00 -0.027 S ATOM 29 O LIG 1 4.613 -0.460 1.613 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.826 -0.504 -0.892 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 4.633 2.502 -1.010 0.00 0.00 +0.031 C ATOM 32 C LIG 1 4.861 1.815 0.329 0.00 0.00 +0.124 C ATOM 33 C LIG 1 4.245 2.624 1.464 0.00 0.00 +0.031 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.093 -2.190 2.471 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.586 -2.102 2.623 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.393 -3.001 2.468 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.998 -0.867 2.969 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.971 -0.963 3.062 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10