REMARK Name = BDB027094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.894 0.228 1.303 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.070 0.662 2.447 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.090 0.493 0.814 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.732 0.330 0.482 0.00 0.00 +0.059 A ATOM 5 C LIG 1 1.700 0.421 1.416 0.00 0.00 +0.011 A ATOM 6 C LIG 1 0.458 0.211 0.720 0.00 0.00 +0.044 A ATOM 7 C LIG 1 0.787 0.005 -0.609 0.00 0.00 +0.095 A ATOM 8 C LIG 1 2.044 0.674 2.761 0.00 0.00 +0.011 A ATOM 9 C LIG 1 3.388 0.813 3.123 0.00 0.00 +0.001 A ATOM 10 N LIG 1 2.148 0.060 -0.735 0.00 0.00 -0.359 N ATOM 11 H LIG 1 2.686 -0.086 -1.585 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 4.397 0.719 2.165 0.00 0.00 +0.015 A BRANCH 3 15 ATOM 13 N LIG 1 6.360 0.945 0.021 0.00 0.00 -0.309 N ATOM 14 H LIG 1 6.410 1.617 0.775 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 5.122 0.399 -0.258 0.00 0.00 +0.246 C ATOM 16 O LIG 1 4.839 -0.109 -1.339 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 7.369 1.054 -1.019 0.00 0.00 +0.132 C BRANCH 17 18 ATOM 18 C LIG 1 8.786 1.124 -0.447 0.00 0.00 +0.178 C BRANCH 18 20 ATOM 19 C LIG 1 10.081 0.361 -2.290 0.00 0.00 +0.194 C ATOM 20 O LIG 1 9.759 1.453 -1.438 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 -2.109 -0.234 0.440 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 C LIG 1 -2.008 -1.695 0.027 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -1.815 -2.705 0.984 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -1.724 -4.043 0.598 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.835 -4.390 -0.747 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.045 -3.402 -1.706 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.136 -2.063 -1.323 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -3.366 -0.009 1.203 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 -3.214 0.786 1.831 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.512 0.239 0.331 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -5.780 0.447 1.171 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 -7.003 0.661 0.305 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -7.356 1.916 -0.220 0.00 0.00 +0.046 A ATOM 34 CL LIG 1 -6.419 3.333 0.095 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -8.487 2.058 -1.028 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -9.271 0.946 -1.322 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 -10.662 1.120 -2.319 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -8.935 -0.307 -0.818 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.805 -0.449 -0.011 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 11