REMARK Name = BDB030023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.257 0.194 1.838 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.111 1.088 2.452 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.990 2.102 2.419 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.553 -0.994 1.722 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.130 0.250 0.136 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.903 -0.180 0.670 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.024 0.719 1.295 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.382 2.063 1.381 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.558 2.948 1.965 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.596 2.502 0.855 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.039 4.164 0.959 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.469 1.605 0.235 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 6.940 -1.999 -2.126 0.00 0.00 +0.150 C ATOM 14 N LIG 1 5.677 -1.708 -1.497 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.274 -0.499 -1.002 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.005 -0.719 -0.505 0.00 0.00 +0.089 A ATOM 17 N LIG 1 3.646 -2.035 -0.695 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 4.669 -2.602 -1.292 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.461 0.585 2.882 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -2.465 -0.376 3.246 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.767 0.883 1.825 0.00 0.00 +0.049 S ATOM 22 O LIG 1 -3.583 2.227 1.312 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -4.958 0.490 2.547 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.453 -0.305 0.512 0.00 0.00 +0.223 C BRANCH 24 25 ATOM 25 C LIG 1 -4.569 -0.227 -0.490 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -5.749 -0.943 -0.310 0.00 0.00 +0.116 A ATOM 27 N LIG 1 -6.786 -0.922 -1.176 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 -6.656 -0.135 -2.264 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -5.532 0.627 -2.530 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.473 0.579 -1.629 0.00 0.00 +0.008 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6