REMARK Name = BDB011058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 -1.545 0.459 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.674 -0.410 -0.221 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.645 0.562 -0.057 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.477 0.036 0.918 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.515 0.683 1.469 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.676 1.913 0.966 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.958 2.505 -0.008 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.932 1.825 -0.569 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.142 -1.244 1.223 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.790 2.692 1.552 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.550 2.135 2.510 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.460 1.211 2.900 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.468 3.046 2.857 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.338 2.902 3.700 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.266 4.176 2.103 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.145 3.899 1.252 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.273 2.476 -1.691 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.218 1.895 -2.966 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.578 2.560 -4.008 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.480 1.844 -5.564 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.015 3.800 -3.757 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.061 4.409 -2.550 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.705 3.745 -1.558 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.507 -2.931 0.356 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -1.369 -4.011 1.036 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -0.858 -5.322 0.452 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -0.396 -4.981 -0.961 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -0.506 -3.459 -1.091 0.00 0.00 +0.043 C BRANCH 24 30 ATOM 29 C LIG 1 1.025 -2.852 2.225 0.00 0.00 +0.195 C ATOM 30 O LIG 1 0.852 -2.888 0.813 0.00 0.00 -0.369 OA ENDBRANCH 24 30 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.584 -0.262 -0.938 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.535 0.827 -0.393 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.656 1.077 -1.423 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.903 1.657 -0.769 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.516 0.666 0.237 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.378 1.416 1.254 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.451 -0.202 0.932 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.097 0.498 1.004 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 6