REMARK Name = BDB001306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.928 0.149 -0.264 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.918 -0.834 -0.020 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.657 0.643 -0.415 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.745 0.155 0.519 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.639 0.602 0.371 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.652 -0.388 0.981 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.248 -0.655 2.451 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.192 -1.154 2.537 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.158 -0.178 1.883 0.00 0.00 +0.109 C ATOM 10 O LIG 1 1.349 1.423 -1.314 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.955 0.443 -1.265 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.709 -0.424 -2.531 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 2.565 -2.533 -2.872 0.00 0.00 +0.101 C ATOM 14 N LIG 1 3.679 -1.865 -2.204 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 4.553 -2.288 -2.525 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.362 0.207 -0.677 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.689 1.047 0.584 0.00 0.00 -0.009 C ATOM 18 C LIG 1 7.064 0.655 1.161 0.00 0.00 +0.003 C ATOM 19 C LIG 1 8.236 1.165 0.323 0.00 0.00 +0.000 C ATOM 20 C LIG 1 8.146 2.668 0.078 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.796 3.073 -0.507 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.641 2.567 0.354 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.147 0.090 0.847 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -4.093 -0.957 1.456 0.00 0.00 -0.015 A ATOM 25 C LIG 1 -4.114 -2.279 0.970 0.00 0.00 +0.021 A ATOM 26 C LIG 1 -4.971 -3.231 1.527 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -4.976 -4.996 0.847 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -5.821 -2.893 2.575 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -5.814 -1.591 3.071 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.959 -0.634 2.517 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -3.276 1.321 1.575 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -2.953 2.048 1.017 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 -3.542 0.371 -0.637 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 -4.970 0.909 -0.863 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -5.961 -0.167 -1.309 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -7.337 0.423 -1.605 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 -8.195 -0.638 -2.024 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -9.509 -0.171 -2.306 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13