REMARK Name = BDB045259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.605 0.447 -1.355 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.807 -0.917 -1.651 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.502 1.213 -1.005 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -3.096 0.864 -0.725 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -3.350 2.067 -1.421 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -2.301 2.727 -2.071 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -1.011 2.193 -2.049 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -0.772 0.988 -1.389 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -1.804 0.332 -0.708 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -4.647 2.515 -1.389 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -4.952 3.706 -2.100 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -4.178 0.282 -0.114 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.932 -0.782 0.804 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -5.244 -1.165 1.477 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -5.864 0.001 2.237 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -7.676 0.561 3.635 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -7.021 -0.481 2.925 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.005 -1.571 -2.710 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.613 -1.358 -4.097 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.264 -3.053 -2.439 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 2.164 -1.433 -1.406 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 2.470 -1.873 0.031 0.00 0.00 +0.042 C ATOM 23 C LIG 1 2.284 -0.840 1.137 0.00 0.00 +0.096 C ATOM 24 C LIG 1 2.264 -1.699 2.412 0.00 0.00 +0.103 C ATOM 25 N LIG 1 1.919 -3.079 1.996 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 2.762 -3.646 2.117 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 1.610 -3.010 0.558 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 3.233 0.250 1.106 0.00 0.00 -0.277 N ATOM 29 H LIG 1 2.948 1.083 0.597 0.00 0.00 +0.152 HD ATOM 30 C LIG 1 4.578 0.119 1.257 0.00 0.00 +0.401 C ATOM 31 O LIG 1 5.162 -0.898 1.598 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 5.171 1.296 0.946 0.00 0.00 -0.448 OA BRANCH 32 33 ATOM 33 C LIG 1 6.606 1.332 1.047 0.00 0.00 +0.172 C ATOM 34 C LIG 1 7.093 2.443 0.124 0.00 0.00 +0.052 C ATOM 35 C LIG 1 7.009 1.614 2.490 0.00 0.00 +0.052 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13