REMARK Name = BDB050631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.975 0.400 2.111 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.715 -0.578 2.063 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.135 1.349 1.575 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.413 2.544 1.538 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.165 0.877 1.018 0.00 0.00 +0.072 A ATOM 6 C LIG 1 1.541 -0.463 0.985 0.00 0.00 +0.136 A ATOM 7 F LIG 1 0.734 -1.423 1.463 0.00 0.00 -0.205 F ATOM 8 C LIG 1 2.770 -0.855 0.448 0.00 0.00 +0.043 A ATOM 9 C LIG 1 3.676 0.086 -0.079 0.00 0.00 -0.038 A ATOM 10 C LIG 1 3.288 1.435 -0.040 0.00 0.00 +0.005 A ATOM 11 C LIG 1 2.053 1.825 0.498 0.00 0.00 +0.016 A BRANCH 9 12 ATOM 12 C LIG 1 5.020 -0.380 -0.663 0.00 0.00 -0.003 C ATOM 13 C LIG 1 5.906 0.782 -1.211 0.00 0.00 +0.015 C ATOM 14 C LIG 1 7.236 0.260 -1.782 0.00 0.00 -0.010 C ATOM 15 C LIG 1 8.010 -0.467 -0.674 0.00 0.00 +0.007 C ATOM 16 C LIG 1 7.179 -1.643 -0.143 0.00 0.00 -0.010 C ATOM 17 C LIG 1 6.881 -2.617 -1.294 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.107 -1.895 -2.410 0.00 0.00 -0.010 C ATOM 19 C LIG 1 6.944 -0.718 -2.929 0.00 0.00 +0.007 C ATOM 20 C LIG 1 5.852 -1.114 0.430 0.00 0.00 +0.015 C ATOM 21 C LIG 1 4.777 -1.367 -1.843 0.00 0.00 +0.015 C ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.307 0.722 2.580 0.00 0.00 +0.143 C BRANCH 22 24 ATOM 23 C LIG 1 -4.243 1.720 1.267 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -3.329 0.676 1.470 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -3.414 -0.453 0.633 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.378 -0.538 -0.386 0.00 0.00 -0.011 A ATOM 27 C LIG 1 -5.266 0.527 -0.551 0.00 0.00 +0.130 A ATOM 28 F LIG 1 -6.198 0.476 -1.514 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -5.215 1.645 0.271 0.00 0.00 +0.084 A BRANCH 23 30 ATOM 30 O LIG 1 -4.253 2.818 2.085 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.437 3.871 1.545 0.00 0.00 +0.229 C BRANCH 31 33 ATOM 32 C LIG 1 -3.466 6.331 0.996 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.267 5.150 1.513 0.00 0.00 +0.038 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 23 30 BRANCH 26 34 ATOM 34 C LIG 1 -4.453 -1.758 -1.272 0.00 0.00 +0.052 C BRANCH 34 35 ATOM 35 C LIG 1 -5.366 -2.895 -0.774 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 -4.826 -3.436 0.535 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -3.747 -3.995 0.670 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.606 -3.223 1.606 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -5.106 -3.604 2.357 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -6.853 -2.498 -0.749 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -7.780 -3.706 -0.655 0.00 0.00 +0.004 C ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 12