REMARK Name = BDB022816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.889 0.211 0.124 0.00 0.00 +0.240 C ATOM 2 C LIG 1 -0.781 -0.880 0.116 0.00 0.00 +0.225 C ATOM 3 C LIG 1 0.197 -0.415 1.196 0.00 0.00 +0.017 C ATOM 4 C LIG 1 -0.564 0.491 2.137 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.006 -0.809 2.648 0.00 0.00 +0.017 C ATOM 6 C LIG 1 -1.978 0.623 1.613 0.00 0.00 +0.137 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.556 1.949 1.811 0.00 0.00 -0.325 N ATOM 8 C LIG 1 -2.044 3.137 1.345 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -2.896 4.159 1.743 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -2.541 5.460 1.362 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -1.419 5.646 0.641 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -0.678 4.566 0.326 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -3.953 3.554 2.476 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -0.914 3.279 0.631 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.722 2.195 2.500 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -3.295 6.584 1.669 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -4.286 6.415 1.762 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -3.025 7.362 1.077 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 6 7 BRANCH 1 19 ATOM 19 O LIG 1 -3.168 -0.279 -0.317 0.00 0.00 -0.455 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.262 -0.523 -1.653 0.00 0.00 +0.310 C ATOM 21 O LIG 1 -2.354 -0.364 -2.455 0.00 0.00 -0.251 OA BRANCH 20 23 ATOM 22 C LIG 1 -5.624 0.162 -2.014 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -4.657 -1.015 -1.991 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -4.660 -1.754 -3.326 0.00 0.00 +0.019 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 2 25 ATOM 25 O LIG 1 -1.375 -2.138 0.505 0.00 0.00 -0.457 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.776 -3.261 0.026 0.00 0.00 +0.310 C ATOM 27 O LIG 1 0.234 -3.287 -0.661 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.548 -4.486 0.482 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -1.257 -5.676 -0.430 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -1.197 -4.809 1.929 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 2 25 BRANCH 3 31 ATOM 31 C LIG 1 1.554 0.067 0.731 0.00 0.00 +0.015 C BRANCH 31 32 ATOM 32 C LIG 1 2.462 -1.077 0.275 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 3.867 -0.595 0.011 0.00 0.00 -0.045 A ATOM 34 C LIG 1 4.200 -0.024 -1.229 0.00 0.00 +0.032 A ATOM 35 C LIG 1 5.475 0.454 -1.506 0.00 0.00 +0.073 A ATOM 36 C LIG 1 6.454 0.356 -0.497 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.734 0.840 -0.781 0.00 0.00 +0.013 A ATOM 38 C LIG 1 7.997 1.392 -2.029 0.00 0.00 +0.044 A ATOM 39 C LIG 1 6.975 1.440 -2.961 0.00 0.00 +0.117 A ATOM 40 C LIG 1 6.135 -0.208 0.750 0.00 0.00 +0.010 A ATOM 41 N LIG 1 5.735 0.990 -2.714 0.00 0.00 -0.232 NA ATOM 42 C LIG 1 4.848 -0.678 1.002 0.00 0.00 +0.004 A BRANCH 39 43 ATOM 43 N LIG 1 7.191 2.001 -4.219 0.00 0.00 -0.343 N ATOM 44 H LIG 1 6.323 1.889 -4.737 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 7.969 1.556 -4.691 0.00 0.00 +0.144 HD ENDBRANCH 39 43 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 12