REMARK Name = BDB004731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.345 -0.239 -0.520 0.00 0.00 -0.320 N ATOM 2 H LIG 1 -0.066 -1.039 -1.095 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.743 0.131 0.296 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.980 0.444 -0.306 0.00 0.00 +0.041 A ATOM 5 C LIG 1 3.031 0.805 0.558 0.00 0.00 +0.088 A ATOM 6 C LIG 1 4.280 1.109 -0.026 0.00 0.00 +0.063 A ATOM 7 C LIG 1 4.467 1.064 -1.421 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.421 0.723 -2.263 0.00 0.00 +0.002 A ATOM 9 N LIG 1 2.829 0.855 1.894 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.608 0.562 2.355 0.00 0.00 +0.223 A ATOM 11 C LIG 1 2.187 0.417 -1.709 0.00 0.00 +0.013 A ATOM 12 N LIG 1 0.558 0.199 1.623 0.00 0.00 -0.220 NA BRANCH 6 13 ATOM 13 C LIG 1 5.486 1.498 0.772 0.00 0.00 +0.244 C ATOM 14 O LIG 1 6.558 1.752 0.233 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 5.375 1.568 2.128 0.00 0.00 -0.325 N ATOM 16 H LIG 1 4.490 1.379 2.589 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 6.178 1.847 2.673 0.00 0.00 +0.145 HD ENDBRANCH 6 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.601 -0.597 0.161 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -2.414 0.646 0.494 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -2.994 0.783 1.766 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.748 1.916 2.092 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 -4.423 2.000 3.681 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -3.933 2.928 1.145 0.00 0.00 +0.059 A ATOM 24 CL LIG 1 -4.854 4.351 1.475 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -3.362 2.802 -0.123 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -2.608 1.671 -0.446 0.00 0.00 +0.007 A ENDBRANCH 18 19 BRANCH 18 27 ATOM 27 C LIG 1 -2.412 -1.549 -0.781 0.00 0.00 +0.110 C BRANCH 27 29 ATOM 28 C LIG 1 -1.249 -3.639 -0.287 0.00 0.00 +0.104 C ATOM 29 N LIG 1 -1.605 -2.674 -1.332 0.00 0.00 -0.306 NA ATOM 30 C LIG 1 -2.364 -3.354 -2.388 0.00 0.00 +0.104 C ENDBRANCH 27 29 ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 6