REMARK Name = BDB045409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.577 -1.099 -0.290 0.00 0.00 +0.055 C ATOM 2 C LIG 1 -2.338 -0.483 0.920 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.509 -1.455 2.107 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.884 -2.820 1.715 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -2.996 -3.380 2.562 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.861 -3.397 0.865 0.00 0.00 +0.087 C ATOM 7 C LIG 1 -1.714 -2.640 -0.458 0.00 0.00 +0.034 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.602 0.144 -0.382 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.116 -0.572 0.709 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.775 -0.978 0.752 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.105 -0.675 -0.296 0.00 0.00 -0.041 A ATOM 12 C LIG 1 0.397 0.038 -1.394 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.734 0.441 -1.433 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.877 0.597 -0.557 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 4.826 0.437 0.499 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 5.541 -0.911 0.405 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 6.379 -1.033 -0.867 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 7.439 -0.078 -0.876 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 8.634 -0.562 -0.264 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 11.613 2.547 0.070 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.716 2.559 -0.996 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.745 1.561 -1.104 0.00 0.00 +0.006 A ATOM 23 C LIG 1 9.652 0.545 -0.142 0.00 0.00 -0.022 A ATOM 24 C LIG 1 10.572 0.538 0.918 0.00 0.00 +0.006 A ATOM 25 C LIG 1 11.543 1.536 1.026 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -3.653 -0.037 0.555 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.675 1.196 -0.164 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -5.046 1.834 -0.127 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -6.185 1.135 0.300 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -7.458 1.731 0.292 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -7.595 3.065 -0.149 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -8.868 3.659 -0.154 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -9.991 2.943 0.266 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -9.855 1.626 0.695 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.457 3.764 -0.576 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -8.596 1.023 0.708 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.199 3.154 -0.570 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 BRANCH 7 38 ATOM 38 C LIG 1 -2.790 -3.053 -1.490 0.00 0.00 +0.150 C BRANCH 38 39 ATOM 39 N LIG 1 -4.112 -2.487 -1.387 0.00 0.00 -0.252 N ATOM 40 N LIG 1 -4.531 -1.589 -2.304 0.00 0.00 -0.158 NA ATOM 41 C LIG 1 -5.827 -1.486 -1.994 0.00 0.00 +0.244 A ATOM 42 N LIG 1 -6.254 -2.298 -0.982 0.00 0.00 -0.223 NA ATOM 43 C LIG 1 -5.152 -2.915 -0.620 0.00 0.00 +0.219 A ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 13