REMARK Name = BDB012443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.420 1.176 0.389 0.00 0.00 +0.048 C ATOM 2 C LIG 1 0.156 0.401 0.030 0.00 0.00 +0.157 C ATOM 3 N LIG 1 -0.739 0.705 1.141 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -0.150 1.665 1.973 0.00 0.00 +0.255 C ATOM 5 O LIG 1 -0.590 2.197 2.978 0.00 0.00 -0.269 OA ATOM 6 C LIG 1 1.195 1.962 1.452 0.00 0.00 +0.077 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.978 0.091 1.352 0.00 0.00 +0.054 A ATOM 8 C LIG 1 -2.828 0.451 2.334 0.00 0.00 +0.112 A ATOM 9 N LIG 1 -4.056 -0.162 2.533 0.00 0.00 -0.316 N ATOM 10 C LIG 1 -4.897 0.322 3.619 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.521 -1.193 1.724 0.00 0.00 +0.254 A ATOM 12 O LIG 1 -5.608 -1.747 1.860 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.593 -1.622 0.634 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -4.060 -2.741 -0.241 0.00 0.00 +0.049 C ATOM 15 C LIG 1 -2.409 -1.002 0.489 0.00 0.00 +0.033 A ENDBRANCH 3 7 BRANCH 2 16 ATOM 16 C LIG 1 -0.386 0.817 -1.336 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -0.169 -0.011 -2.452 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -0.635 0.356 -3.717 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -1.320 1.556 -3.881 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -1.892 2.009 -5.438 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -1.541 2.394 -2.791 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.074 2.030 -1.526 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 6 23 ATOM 23 C LIG 1 2.192 2.865 2.053 0.00 0.00 +0.043 C ATOM 24 N LIG 1 2.951 3.643 1.345 0.00 0.00 -0.303 NA ATOM 25 H LIG 1 2.704 3.605 0.349 0.00 0.00 +0.186 HD ATOM 26 C LIG 1 2.340 2.880 3.552 0.00 0.00 +0.066 C ENDBRANCH 6 23 BRANCH 1 27 ATOM 27 N LIG 1 2.596 1.093 -0.354 0.00 0.00 -0.313 N ATOM 28 H LIG 1 3.374 1.621 0.058 0.00 0.00 +0.152 HD BRANCH 27 32 ATOM 29 C LIG 1 4.149 -2.263 -2.184 0.00 0.00 +0.318 A ATOM 30 N LIG 1 3.573 -2.441 -0.983 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 3.068 -1.332 -0.402 0.00 0.00 +0.141 A ATOM 32 C LIG 1 3.073 -0.073 -0.976 0.00 0.00 +0.068 A ATOM 33 C LIG 1 3.729 -0.021 -2.192 0.00 0.00 +0.141 A ATOM 34 N LIG 1 4.256 -1.091 -2.822 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 4.658 -4.540 -2.105 0.00 0.00 +0.280 C ATOM 36 O LIG 1 4.678 -3.338 -2.862 0.00 0.00 -0.466 OA ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 6