REMARK Name = BDB011307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.248 0.973 -0.135 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.545 -0.077 0.464 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.223 0.251 0.406 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.060 -0.381 0.800 0.00 0.00 +0.155 C ATOM 5 N LIG 1 -1.978 0.706 0.374 0.00 0.00 -0.279 N ATOM 6 C LIG 1 -1.333 1.806 -0.206 0.00 0.00 +0.250 C ATOM 7 O LIG 1 -1.832 2.830 -0.635 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.064 1.477 -0.169 0.00 0.00 +0.060 A ATOM 9 C LIG 1 1.324 1.953 -0.515 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.413 0.643 0.632 0.00 0.00 +0.112 C ATOM 11 C LIG 1 -4.263 0.694 -0.631 0.00 0.00 +0.133 C ATOM 12 N LIG 1 -5.684 0.603 -0.320 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.563 0.245 -1.419 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -6.245 1.201 0.802 0.00 0.00 +0.304 C ATOM 15 O LIG 1 -7.462 1.310 0.942 0.00 0.00 -0.252 OA ATOM 16 N LIG 1 -5.353 1.640 1.776 0.00 0.00 -0.287 N ATOM 17 C LIG 1 -5.883 2.398 2.895 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.925 1.772 1.520 0.00 0.00 +0.133 C ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.354 -1.692 0.100 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.268 -1.822 -1.298 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.547 -3.041 -1.922 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.920 -4.141 -1.155 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.262 -5.642 -1.921 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.018 -4.032 0.230 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.737 -2.814 0.855 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.375 1.228 -0.669 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.691 0.546 -1.595 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.358 0.474 -1.413 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.693 1.031 -0.332 0.00 0.00 +0.078 A ATOM 30 C LIG 1 4.506 1.727 0.540 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.844 1.833 0.406 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.425 2.054 0.085 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.735 1.276 -0.883 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.594 -0.200 -2.351 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.350 -0.695 -3.451 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 2.055 -1.307 1.071 0.00 0.00 +0.081 C ATOM 37 C LIG 1 2.573 -2.313 0.045 0.00 0.00 +0.030 C ATOM 38 C LIG 1 3.064 -1.066 2.194 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6