REMARK Name = BDB011225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.349 -0.095 0.968 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.481 0.649 0.165 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.758 0.553 0.729 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.123 1.051 0.430 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.860 0.437 1.575 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.006 -0.247 2.474 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.245 -0.758 3.555 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.700 -0.178 1.875 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.617 -0.592 2.051 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.250 0.660 1.788 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.121 -0.330 2.295 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.722 -1.759 2.557 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.474 -0.008 2.531 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.981 1.251 2.221 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.138 2.203 1.671 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.752 3.760 1.266 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.790 1.915 1.454 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.656 0.608 -0.921 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.086 1.567 -1.854 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.576 1.176 -3.103 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.643 -0.176 -3.430 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.243 -0.654 -4.969 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.226 -1.143 -2.519 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.736 -0.753 -1.270 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.281 -1.297 -0.104 0.00 0.00 +0.228 A ATOM 26 C LIG 1 2.771 -0.312 0.717 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.734 0.431 1.357 0.00 0.00 +0.129 A ATOM 28 N LIG 1 5.061 0.267 1.175 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.466 -0.699 0.332 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.599 -1.492 -0.318 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.833 -0.902 0.146 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.183 -1.603 -1.078 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.671 0.225 0.523 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 2.988 -3.174 -1.485 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.374 -2.120 -0.752 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.773 1.428 -1.040 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.027 0.556 -2.268 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.869 2.476 -0.848 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6