REMARK Name = BDB029786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.037 0.146 -0.701 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.539 -0.961 -0.883 0.00 0.00 +0.262 C ATOM 3 N LIG 1 -0.213 -2.091 -1.177 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.200 -3.008 -0.994 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.015 -1.130 -0.772 0.00 0.00 +0.077 A ATOM 6 C LIG 1 2.645 -2.365 -0.924 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.923 -3.469 -1.179 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.032 -2.470 -0.808 0.00 0.00 +0.079 A ATOM 9 CL LIG 1 4.806 -3.998 -1.000 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 4.814 -1.344 -0.537 0.00 0.00 +0.050 A ATOM 11 C LIG 1 4.199 -0.097 -0.381 0.00 0.00 +0.068 A ATOM 12 C LIG 1 2.800 0.004 -0.499 0.00 0.00 +0.043 A BRANCH 11 13 ATOM 13 N LIG 1 4.964 1.073 -0.103 0.00 0.00 -0.240 N ATOM 14 N LIG 1 4.358 2.277 0.042 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 5.350 3.133 0.288 0.00 0.00 +0.135 A ATOM 16 C LIG 1 6.603 2.507 0.306 0.00 0.00 +0.041 A ATOM 17 C LIG 1 6.330 1.184 0.052 0.00 0.00 +0.114 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -1.697 -2.005 -0.905 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -2.322 -2.402 -1.613 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -2.197 -2.360 0.669 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -1.045 -2.885 1.377 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -3.404 -3.148 0.537 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.607 -0.751 1.344 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -3.755 -0.023 0.635 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -3.290 0.838 -0.544 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -4.474 1.532 -1.222 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -5.603 1.690 -0.361 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -5.224 2.045 0.963 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -4.505 0.879 1.637 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6