REMARK Name = BDB052782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.940 2.315 -1.385 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.718 3.241 -1.600 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.616 3.739 -3.060 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.299 2.808 -4.060 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.705 2.534 -3.763 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.307 3.129 -4.334 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -3.066 2.714 -2.351 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.567 2.593 -1.097 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.181 1.527 -1.769 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.331 0.917 -1.255 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.892 1.366 -0.061 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.294 2.434 0.608 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.141 3.038 0.102 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.010 0.860 0.544 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.522 -0.367 0.021 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.742 -0.775 0.843 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.195 -2.057 0.388 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.559 -2.169 0.508 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.138 -2.649 1.691 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 7.178 -3.096 3.058 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.528 -2.794 1.787 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.353 -2.468 0.701 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.840 -2.662 0.801 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.768 -2.017 -0.492 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.380 -1.873 -0.589 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.718 -1.322 -2.091 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.373 1.404 0.940 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.475 2.477 0.044 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -2.984 3.562 0.349 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.961 1.435 2.279 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.955 2.647 3.168 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.254 2.131 2.606 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -1.655 0.155 0.616 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -4.610 -1.770 -0.931 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.863 -0.829 -0.202 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -2.455 -0.859 -0.179 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -1.810 -1.893 -0.880 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -0.089 -2.062 -0.884 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -2.546 -2.840 -1.601 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.939 -2.780 -1.627 0.00 0.00 +0.006 A BRANCH 34 41 ATOM 41 C LIG 1 -6.117 -1.712 -0.918 0.00 0.00 +0.139 C BRANCH 41 43 ATOM 42 C LIG 1 -6.985 -1.863 1.388 0.00 0.00 +0.213 C ATOM 43 N LIG 1 -6.646 -2.466 0.196 0.00 0.00 -0.311 N ATOM 44 H LIG 1 -6.566 -3.473 0.163 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -6.957 -0.651 1.568 0.00 0.00 -0.276 OA BRANCH 42 47 ATOM 46 C LIG 1 -7.757 -2.199 3.767 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -7.408 -2.863 2.447 0.00 0.00 +0.092 C ENDBRANCH 42 47 ENDBRANCH 41 43 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13