REMARK Name = BDB013559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.748 -1.101 -0.675 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.138 -0.335 0.101 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.090 -0.918 0.964 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.120 -2.321 1.083 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.068 -3.067 1.981 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.251 -3.087 0.287 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.668 -2.490 -0.578 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.772 -0.376 -1.538 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 2.942 0.212 -0.709 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.484 -0.687 0.413 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 6.852 0.226 1.360 0.00 0.00 -0.251 N ATOM 12 N LIG 1 6.121 1.009 2.174 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 4.843 0.770 1.911 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 4.782 -0.194 0.937 0.00 0.00 +0.083 A ATOM 15 C LIG 1 6.061 -0.559 0.580 0.00 0.00 +0.133 A BRANCH 11 16 ATOM 16 C LIG 1 8.295 0.263 1.401 0.00 0.00 +0.145 C BRANCH 16 18 ATOM 17 C LIG 1 8.640 1.451 -0.820 0.00 0.00 +0.005 C ATOM 18 C LIG 1 8.898 1.466 0.678 0.00 0.00 +0.020 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 19 ATOM 19 C LIG 1 2.202 -1.072 -2.845 0.00 0.00 +0.128 C BRANCH 19 20 ATOM 20 C LIG 1 3.248 -2.149 -2.738 0.00 0.00 +0.305 C ATOM 21 O LIG 1 4.373 -2.038 -2.274 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 2.843 -3.321 -3.280 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 3.631 -3.901 -3.219 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -2.024 0.017 1.710 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 -3.236 0.449 0.970 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 -3.046 1.685 -0.163 0.00 0.00 +0.065 S ATOM 27 O LIG 1 -2.987 1.093 -1.483 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -1.992 2.562 0.307 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 -4.546 2.632 -0.083 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -5.763 2.134 0.383 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -6.852 3.011 0.504 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -6.744 4.352 0.134 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.537 4.840 -0.352 0.00 0.00 +0.002 A ATOM 34 O LIG 1 -6.048 0.859 0.783 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 -5.468 -0.171 -0.026 0.00 0.00 +0.189 C ATOM 36 C LIG 1 -4.441 3.985 -0.455 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -4.174 -0.653 0.638 0.00 0.00 +0.154 C BRANCH 35 38 ATOM 38 C LIG 1 -6.476 -1.332 -0.095 0.00 0.00 +0.042 C ATOM 39 C LIG 1 -7.735 -0.951 -0.864 0.00 0.00 +0.007 C ENDBRANCH 35 38 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12