REMARK Name = BDB052232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.343 -2.548 -0.726 0.00 0.00 -0.066 S ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.952 -0.455 -0.521 0.00 0.00 +0.124 A ATOM 3 N LIG 1 -0.131 -1.164 -0.178 0.00 0.00 -0.207 NA ATOM 4 C LIG 1 -0.916 -1.608 -1.167 0.00 0.00 +0.192 A ATOM 5 N LIG 1 -0.698 -1.434 -2.475 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 0.392 -0.703 -2.756 0.00 0.00 +0.135 A ATOM 7 CL LIG 1 0.635 -0.438 -4.433 0.00 0.00 -0.062 Cl ATOM 8 C LIG 1 1.258 -0.181 -1.831 0.00 0.00 +0.083 A BRANCH 2 9 ATOM 9 N LIG 1 1.720 0.024 0.540 0.00 0.00 -0.329 N ATOM 10 H LIG 1 1.249 -0.318 1.379 0.00 0.00 +0.147 HD BRANCH 9 11 ATOM 11 C LIG 1 3.128 -0.370 0.517 0.00 0.00 +0.103 C BRANCH 11 12 ATOM 12 C LIG 1 3.805 0.124 1.799 0.00 0.00 +0.021 C BRANCH 12 14 ATOM 13 C LIG 1 5.691 -1.593 1.780 0.00 0.00 +0.007 C ATOM 14 C LIG 1 5.327 -0.108 1.819 0.00 0.00 -0.016 C ATOM 15 C LIG 1 5.935 0.540 3.066 0.00 0.00 +0.007 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 -3.674 -1.549 -1.516 0.00 0.00 +0.193 C BRANCH 16 17 ATOM 17 C LIG 1 -3.514 -0.032 -1.381 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -3.694 0.629 -0.122 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -3.489 2.033 -0.050 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -3.648 2.715 1.168 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -4.013 2.040 2.329 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.226 0.671 2.285 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.127 2.752 -1.195 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.968 2.112 -2.417 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -4.070 -0.021 1.080 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -3.161 0.738 -2.510 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 27 ATOM 27 C LIG 1 -3.980 -2.062 -2.925 0.00 0.00 +0.323 C ATOM 28 O LIG 1 -5.124 -2.204 -3.344 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.921 -2.311 -3.731 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 -2.046 -2.113 -3.325 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 16 27 ENDBRANCH 1 16 TORSDOF 9