REMARK Name = BDB009918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.558 -0.589 -0.503 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.115 0.708 0.074 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.423 0.940 0.116 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.189 -0.380 0.023 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.792 -1.167 -1.236 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.074 -0.395 -2.536 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.291 -1.476 -1.171 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.153 -2.493 -1.712 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.780 1.907 -0.612 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.162 3.021 0.157 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.757 4.134 -0.442 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.973 4.148 -1.817 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.706 5.517 -2.556 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.601 3.057 -2.597 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.007 1.942 -1.998 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.863 1.750 1.335 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.359 3.053 1.157 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.750 3.818 2.257 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.349 5.413 2.018 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.654 3.303 3.546 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.165 2.012 3.737 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.773 1.241 2.640 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.919 -1.126 -0.169 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -1.431 -1.690 2.323 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -1.831 -2.205 0.949 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -3.033 -0.082 0.112 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -4.345 -0.737 0.354 0.00 0.00 -0.179 NA ATOM 28 S LIG 1 -5.392 0.085 1.433 0.00 0.00 +0.032 S ATOM 29 O LIG 1 -5.303 1.499 1.145 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -5.178 -0.459 2.752 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 -6.899 -0.552 0.708 0.00 0.00 +0.186 C ATOM 32 C LIG 1 -6.452 -1.589 -0.314 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -5.106 -1.114 -0.857 0.00 0.00 +0.111 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 2.530 -2.544 -1.259 0.00 0.00 +0.071 C BRANCH 34 35 ATOM 35 C LIG 1 4.032 -2.493 -1.115 0.00 0.00 +0.046 A ATOM 36 N LIG 1 4.734 -1.961 -2.142 0.00 0.00 -0.218 NA ATOM 37 C LIG 1 6.071 -1.913 -2.022 0.00 0.00 +0.212 A ATOM 38 C LIG 1 6.769 -2.372 -0.920 0.00 0.00 +0.067 A ATOM 39 C LIG 1 6.039 -2.921 0.128 0.00 0.00 +0.007 A ATOM 40 C LIG 1 4.652 -2.985 0.032 0.00 0.00 +0.023 A BRANCH 37 41 ATOM 41 O LIG 1 6.718 -1.359 -3.086 0.00 0.00 -0.492 OA ATOM 42 H LIG 1 7.668 -1.396 -2.910 0.00 0.00 +0.294 HD ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9