REMARK Name = BDB011097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.236 -0.033 -0.261 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -1.121 0.704 -0.648 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.238 1.659 -1.643 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.060 2.309 -1.857 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.809 1.763 -1.028 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -2.370 1.919 -2.312 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.384 1.132 -1.931 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.219 0.724 -0.323 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.367 0.186 -0.963 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.212 2.164 -0.929 0.00 0.00 +0.018 A ATOM 11 C LIG 1 2.736 2.683 0.264 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.087 3.043 0.355 0.00 0.00 -0.050 A ATOM 13 C LIG 1 4.632 3.631 1.624 0.00 0.00 +0.044 C ATOM 14 C LIG 1 4.905 2.914 -0.774 0.00 0.00 +0.003 A ATOM 15 C LIG 1 4.385 2.421 -1.970 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.042 2.052 -2.049 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.222 -0.965 0.784 0.00 0.00 -0.316 N ATOM 18 C LIG 1 -3.123 -2.094 0.546 0.00 0.00 +0.130 C BRANCH 17 19 ATOM 19 C LIG 1 -2.321 -0.329 2.117 0.00 0.00 +0.106 C BRANCH 19 20 ATOM 20 C LIG 1 -3.698 0.255 2.470 0.00 0.00 +0.019 C BRANCH 20 22 ATOM 21 C LIG 1 -4.138 -0.953 4.677 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -4.619 -0.683 3.259 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 7 23 ATOM 23 C LIG 1 -4.703 1.308 -2.637 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -5.732 0.685 -2.425 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.682 2.265 -3.593 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -5.590 2.263 -3.957 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 7 23 BRANCH 8 27 ATOM 27 C LIG 1 0.925 -0.236 0.513 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.644 -1.283 -0.306 0.00 0.00 -0.028 A ATOM 29 C LIG 1 0.926 -2.294 -0.960 0.00 0.00 +0.006 A ATOM 30 C LIG 1 1.590 -3.256 -1.725 0.00 0.00 +0.013 A ATOM 31 C LIG 1 2.986 -3.230 -1.851 0.00 0.00 +0.055 A ATOM 32 C LIG 1 3.704 -2.221 -1.194 0.00 0.00 +0.013 A ATOM 33 C LIG 1 3.040 -1.260 -0.427 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 3.687 -4.273 -2.686 0.00 0.00 +0.417 C ATOM 35 F LIG 1 3.315 -4.230 -3.995 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.423 -5.541 -2.264 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.045 -4.156 -2.680 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10