REMARK Name = BDB011098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.623 -1.178 0.361 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.457 -0.437 0.233 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.445 -1.194 -0.482 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.296 -2.286 -0.898 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.161 -3.240 -1.722 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.414 -3.005 -2.130 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.218 -1.981 -1.761 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.774 -1.067 -0.874 0.00 0.00 +0.152 A ATOM 9 N LIG 1 1.548 -2.279 -0.361 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.461 0.041 0.423 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.161 -0.148 1.147 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.019 -0.567 0.451 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.804 -0.769 1.119 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.750 -0.594 2.507 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.886 -0.195 3.211 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.086 0.028 2.534 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 -2.620 -0.074 -0.423 0.00 0.00 -0.310 N ATOM 18 C LIG 1 -3.193 -0.135 0.952 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -4.567 0.562 0.824 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -4.492 1.304 -0.502 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -3.667 0.351 -1.355 0.00 0.00 +0.107 C BRANCH 18 22 ATOM 22 C LIG 1 -3.248 -1.527 1.631 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -3.569 -1.375 3.124 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.237 -2.520 1.010 0.00 0.00 +0.009 C ENDBRANCH 18 22 ENDBRANCH 8 17 BRANCH 6 25 ATOM 25 C LIG 1 -2.025 -3.986 -3.097 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -3.149 -3.939 -3.571 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.194 -4.999 -3.437 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -1.719 -5.543 -4.058 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 6 25 BRANCH 2 29 ATOM 29 C LIG 1 0.296 0.952 0.639 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.004 1.903 -0.298 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.173 2.564 0.101 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.832 3.432 -0.772 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.329 3.669 -2.059 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.159 3.007 -2.459 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.501 2.138 -1.587 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 3.057 4.588 -3.009 0.00 0.00 +0.417 C ATOM 37 F LIG 1 4.023 3.943 -3.718 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.684 5.619 -2.376 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.237 5.165 -3.931 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8