REMARK Name = BDB045222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 -0.826 -0.386 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.292 -1.961 -1.023 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.312 -0.240 0.541 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -3.707 0.643 -0.386 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -3.913 0.881 -1.762 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -2.901 0.569 -2.679 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -1.699 0.011 -2.237 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.516 -0.257 -0.878 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -2.507 0.074 0.050 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -5.124 1.431 -2.101 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -5.361 1.711 -3.474 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -4.745 0.978 0.448 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.447 1.125 1.835 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -5.653 1.755 2.523 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -5.952 3.151 1.981 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -8.290 3.391 2.335 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -6.985 3.782 2.742 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 -0.603 -3.014 -1.565 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.083 -3.598 -2.880 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.870 -4.112 -0.531 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 1.642 -2.366 -0.594 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 2.748 -1.360 -0.968 0.00 0.00 +0.062 C ATOM 23 C LIG 1 4.130 -1.941 -0.625 0.00 0.00 +0.197 C ATOM 24 C LIG 1 4.745 -2.331 -1.979 0.00 0.00 +0.126 C ATOM 25 N LIG 1 3.691 -2.182 -2.994 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 3.144 -3.042 -3.036 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 2.846 -1.104 -2.469 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 4.953 -0.927 -0.024 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 4.839 -0.819 1.322 0.00 0.00 +0.401 C ATOM 30 N LIG 1 5.611 0.208 1.755 0.00 0.00 -0.274 N ATOM 31 H LIG 1 6.240 0.621 1.081 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 4.160 -1.543 2.034 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 5.813 0.458 3.157 0.00 0.00 +0.182 C BRANCH 33 34 ATOM 34 C LIG 1 6.402 1.807 3.318 0.00 0.00 +0.122 A ATOM 35 O LIG 1 7.716 1.947 2.970 0.00 0.00 -0.466 OA ATOM 36 C LIG 1 8.047 3.246 3.189 0.00 0.00 +0.195 A ATOM 37 C LIG 1 6.964 3.945 3.667 0.00 0.00 +0.041 A ATOM 38 C LIG 1 5.899 3.016 3.749 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14