REMARK Name = BDB052709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.987 -1.673 0.735 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.722 1.262 -0.993 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -3.009 1.560 0.178 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.105 0.646 0.751 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.405 1.041 2.023 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -1.904 -0.606 0.132 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -2.580 -0.876 -1.073 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.467 0.046 -1.629 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 -6.133 1.917 -1.381 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -4.746 2.188 -1.499 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.342 3.395 -2.098 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -5.278 4.314 -2.573 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.637 4.044 -2.454 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.063 2.855 -1.862 0.00 0.00 +0.004 A BRANCH 9 15 ATOM 15 C LIG 1 -6.653 0.642 -0.743 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 -6.486 0.611 0.781 0.00 0.00 +0.109 C BRANCH 16 19 ATOM 17 C LIG 1 -6.547 -3.043 1.756 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -7.105 -1.709 1.345 0.00 0.00 +0.210 C ATOM 19 N LIG 1 -6.155 -0.717 1.266 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -5.173 -0.985 1.277 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.293 -1.541 1.091 0.00 0.00 -0.276 OA ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 C LIG 1 0.242 -1.960 -0.163 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 1.257 -0.840 -0.161 0.00 0.00 -0.047 A ATOM 24 C LIG 1 2.249 -0.782 0.825 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.181 0.263 0.844 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.134 1.265 -0.122 0.00 0.00 +0.121 A ATOM 27 C LIG 1 2.143 1.209 -1.105 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.210 0.170 -1.127 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 3.974 2.335 -0.232 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 5.005 2.531 0.740 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 C LIG 1 6.317 1.881 0.296 0.00 0.00 +0.270 C BRANCH 31 32 ATOM 32 O LIG 1 6.328 0.501 0.699 0.00 0.00 -0.486 OA BRANCH 32 33 ATOM 33 C LIG 1 7.428 -0.148 0.195 0.00 0.00 +0.157 A ATOM 34 C LIG 1 7.355 -0.813 -1.034 0.00 0.00 +0.084 A ATOM 35 CL LIG 1 5.909 -0.817 -1.978 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 8.466 -1.504 -1.530 0.00 0.00 +0.027 A ATOM 37 C LIG 1 9.655 -1.565 -0.791 0.00 0.00 -0.047 A ATOM 38 C LIG 1 10.856 -2.277 -1.339 0.00 0.00 +0.044 C ATOM 39 C LIG 1 9.719 -0.912 0.447 0.00 0.00 +0.027 A ATOM 40 C LIG 1 8.608 -0.221 0.944 0.00 0.00 +0.084 A ATOM 41 CL LIG 1 8.740 0.521 2.500 0.00 0.00 -0.080 Cl ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 42 ATOM 42 C LIG 1 -1.743 -2.999 1.023 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 N LIG 1 -2.881 -2.837 1.936 0.00 0.00 -0.329 NA ATOM 44 H LIG 1 -3.220 -3.759 2.210 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -2.564 -2.382 2.793 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 14