REMARK Name = BDB045231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.389 -2.530 -0.462 0.00 0.00 +0.050 C ATOM 2 C LIG 1 2.356 -2.222 0.692 0.00 0.00 +0.138 C ATOM 3 C LIG 1 3.294 -3.441 0.745 0.00 0.00 +0.112 C ATOM 4 N LIG 1 2.873 -4.377 -0.314 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 2.211 -5.043 0.081 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 2.189 -3.529 -1.293 0.00 0.00 +0.088 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.070 -3.140 0.050 0.00 0.00 +0.115 C BRANCH 7 9 ATOM 8 C LIG 1 -1.289 -1.248 0.746 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -1.075 -2.250 -0.205 0.00 0.00 -0.295 N ATOM 10 O LIG 1 -0.538 -1.056 1.703 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 11 C LIG 1 -4.769 0.122 1.003 0.00 0.00 +0.163 A ATOM 12 C LIG 1 -4.593 1.434 0.537 0.00 0.00 +0.162 A ATOM 13 C LIG 1 -3.321 1.852 0.130 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.241 0.967 0.196 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.441 -0.344 0.641 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -3.692 -0.759 1.095 0.00 0.00 +0.062 A BRANCH 12 17 ATOM 17 O LIG 1 -5.710 2.224 0.456 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -5.493 3.602 0.743 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -6.000 -0.291 1.451 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.682 -1.009 0.420 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -8.166 -1.149 0.764 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 -8.896 0.191 0.763 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 -9.321 2.119 2.043 0.00 0.00 +0.193 C ATOM 24 O LIG 1 -8.769 0.811 2.040 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 8 15 BRANCH 9 25 ATOM 25 C LIG 1 -1.762 -2.434 -1.508 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -1.779 -1.193 -2.397 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -3.146 -3.062 -1.371 0.00 0.00 +0.028 C ENDBRANCH 9 25 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 28 ATOM 28 O LIG 1 3.135 -1.058 0.384 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 2.473 0.147 0.776 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 3.285 1.370 0.415 0.00 0.00 -0.021 A ATOM 31 C LIG 1 4.601 1.283 -0.067 0.00 0.00 +0.014 A ATOM 32 C LIG 1 5.354 2.430 -0.376 0.00 0.00 -0.017 A ATOM 33 C LIG 1 4.749 3.684 -0.194 0.00 0.00 +0.008 A ATOM 34 C LIG 1 3.442 3.789 0.286 0.00 0.00 +0.001 A ATOM 35 C LIG 1 2.717 2.640 0.594 0.00 0.00 +0.006 A BRANCH 32 36 ATOM 36 C LIG 1 6.741 2.318 -0.863 0.00 0.00 -0.014 A ATOM 37 C LIG 1 7.690 1.547 -0.163 0.00 0.00 +0.054 A ATOM 38 C LIG 1 9.007 1.432 -0.617 0.00 0.00 +0.121 A ATOM 39 C LIG 1 9.389 2.100 -1.780 0.00 0.00 +0.045 A ATOM 40 C LIG 1 8.468 2.869 -2.489 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.154 2.975 -2.034 0.00 0.00 +0.009 A BRANCH 38 42 ATOM 42 O LIG 1 10.005 0.713 -0.017 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 9.637 -0.073 1.110 0.00 0.00 +0.277 C ENDBRANCH 38 42 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15