REMARK Name = BDB011094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.974 1.452 -0.274 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.638 0.130 -0.510 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.465 -0.649 0.275 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.170 0.274 1.031 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.064 -0.046 1.981 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -3.239 -1.362 2.139 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -2.602 -2.333 1.451 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 -1.719 -2.000 0.478 0.00 0.00 +0.100 A ATOM 9 N LIG 1 -1.867 1.553 0.679 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.307 3.542 1.219 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.088 3.736 -0.246 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.428 2.475 -0.994 0.00 0.00 -0.294 N ATOM 13 C LIG 1 -1.230 2.776 -2.223 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -1.003 4.210 -2.717 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -1.399 5.203 -1.762 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -1.215 4.778 -0.397 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 8 17 ATOM 17 C LIG 1 -1.167 -3.111 -0.284 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.567 -3.344 -1.610 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -1.043 -4.419 -2.328 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -1.526 -4.669 -3.961 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.129 -5.288 -1.737 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.257 -5.087 -0.413 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.266 -4.011 0.309 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 2 24 ATOM 24 C LIG 1 0.397 -0.324 -1.418 0.00 0.00 +0.128 C BRANCH 24 25 ATOM 25 C LIG 1 1.852 -0.347 -0.894 0.00 0.00 +0.009 C ATOM 26 C LIG 1 1.993 -0.825 0.558 0.00 0.00 +0.005 C ATOM 27 C LIG 1 3.458 -0.898 0.990 0.00 0.00 +0.003 C ATOM 28 C LIG 1 4.178 0.441 0.787 0.00 0.00 -0.014 C ATOM 29 C LIG 1 5.650 0.326 1.177 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.037 0.918 -0.664 0.00 0.00 +0.003 C ATOM 31 C LIG 1 2.571 0.996 -1.089 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 2 24 BRANCH 6 32 ATOM 32 C LIG 1 -4.220 -1.799 3.185 0.00 0.00 +0.196 C BRANCH 32 33 ATOM 33 C LIG 1 -5.596 -1.978 2.619 0.00 0.00 +0.312 C ATOM 34 O LIG 1 -5.974 -1.858 1.466 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.487 -2.329 3.576 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -7.333 -2.411 3.086 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7