REMARK Name = BDB027278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.192 0.554 -0.689 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.903 -0.120 -1.253 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.146 0.539 -1.344 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.295 1.839 -0.867 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.250 2.504 -0.327 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.062 1.855 -0.247 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.575 2.577 -0.908 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.819 1.922 -0.838 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.010 2.645 -0.880 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.176 1.987 -0.816 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.995 4.028 -0.986 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.143 4.717 -1.027 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.787 4.708 -1.046 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.589 3.986 -1.005 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.569 0.559 0.693 0.00 0.00 +0.059 C ATOM 16 C LIG 1 2.131 -0.055 0.720 0.00 0.00 +0.129 C ATOM 17 N LIG 1 1.445 -0.051 -0.596 0.00 0.00 -0.327 N ATOM 18 C LIG 1 2.273 0.044 -1.807 0.00 0.00 +0.105 C ATOM 19 C LIG 1 3.590 -0.684 -1.588 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.409 -0.114 -0.426 0.00 0.00 +0.027 C BRANCH 15 21 ATOM 21 N LIG 1 3.472 2.016 0.371 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 2.992 2.502 1.128 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.895 2.150 -0.456 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.281 0.419 2.100 0.00 0.00 +0.136 C ATOM 25 C LIG 1 4.128 -0.966 2.740 0.00 0.00 +0.040 C BRANCH 24 27 ATOM 26 C LIG 1 6.097 1.987 1.874 0.00 0.00 +0.194 C ATOM 27 O LIG 1 5.704 0.634 2.050 0.00 0.00 -0.378 OA ENDBRANCH 24 27 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 28 ATOM 28 C LIG 1 -0.829 -1.563 -1.692 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -1.279 -2.455 -0.641 0.00 0.00 -0.310 N ATOM 30 C LIG 1 -2.553 -2.919 -0.460 0.00 0.00 +0.166 A ATOM 31 C LIG 1 -2.466 -3.769 0.632 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -3.657 -4.394 1.039 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -4.795 -4.118 0.363 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 -4.728 -3.272 -0.688 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -1.173 -3.820 1.116 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 -3.651 -2.621 -1.175 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -0.487 -3.028 0.318 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 -3.728 -5.271 2.114 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -2.961 -5.166 2.769 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -4.664 -5.335 2.490 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 8