REMARK Name = BDB010643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 1.633 -0.105 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.479 0.311 0.261 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.710 -0.303 0.168 0.00 0.00 +0.115 A ATOM 4 C LIG 1 2.528 0.679 -0.374 0.00 0.00 +0.184 A ATOM 5 N LIG 1 3.819 0.499 -0.694 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 4.253 -0.739 -0.438 0.00 0.00 +0.220 A ATOM 7 N LIG 1 3.548 -1.756 0.103 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 2.254 -1.552 0.441 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.866 1.858 -0.533 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -0.650 2.934 2.387 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.211 3.555 1.056 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -0.377 2.531 -0.041 0.00 0.00 -0.293 N ATOM 13 C LIG 1 -0.659 3.174 -1.357 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -0.030 4.566 -1.450 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -0.577 5.482 -0.491 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -1.027 4.841 0.721 0.00 0.00 +0.135 C ATOM 17 C LIG 1 -0.961 5.909 1.809 0.00 0.00 +0.040 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 5.662 -1.021 -0.783 0.00 0.00 +0.287 A ATOM 19 O LIG 1 6.088 -2.288 -0.530 0.00 0.00 -0.385 OA ATOM 20 C LIG 1 7.386 -2.284 -0.931 0.00 0.00 +0.436 A ATOM 21 O LIG 1 8.151 -3.230 -0.882 0.00 0.00 -0.221 OA ATOM 22 N LIG 1 7.644 -1.024 -1.393 0.00 0.00 -0.208 N ATOM 23 H LIG 1 8.528 -0.702 -1.763 0.00 0.00 +0.195 HD ATOM 24 N LIG 1 6.550 -0.223 -1.300 0.00 0.00 -0.127 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.572 -2.670 1.079 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.165 -2.602 2.421 0.00 0.00 +0.030 A ATOM 27 C LIG 1 0.520 -3.685 3.021 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 0.001 -3.564 4.657 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.288 -4.857 2.306 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.712 -4.951 0.982 0.00 0.00 +0.002 A ATOM 31 C LIG 1 1.354 -3.868 0.378 0.00 0.00 +0.010 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.784 -0.288 0.655 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.389 -1.262 -0.377 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.875 -0.560 -1.661 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.345 -0.161 -1.580 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.265 -1.381 -1.391 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.873 -1.833 -2.720 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.547 -2.561 -0.712 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.517 -2.071 0.298 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5