REMARK Name = BDB011769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.331 -0.051 0.245 0.00 0.00 +0.247 C ATOM 2 C LIG 1 2.069 1.126 -0.369 0.00 0.00 +0.254 C ATOM 3 O LIG 1 3.153 0.950 -0.936 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 1.400 2.356 -0.288 0.00 0.00 -0.237 N ATOM 5 C LIG 1 0.085 2.502 0.294 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -0.999 1.608 0.074 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.256 1.946 0.622 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.447 3.083 1.409 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.380 3.923 1.669 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.903 0.400 -0.702 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -0.133 3.633 1.120 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.228 -0.413 -0.733 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.342 -1.381 -1.493 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 2.034 3.553 -0.790 0.00 0.00 +0.041 A ATOM 15 C LIG 1 3.418 3.750 -0.673 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.027 4.910 -1.164 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.263 5.891 -1.789 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.890 5.712 -1.928 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.282 4.553 -1.436 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.034 -1.333 1.493 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.232 -1.200 0.388 0.00 0.00 -0.295 N ATOM 22 H LIG 1 2.489 -1.658 -0.480 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 2.959 -0.558 2.448 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 4.077 -2.478 1.421 0.00 0.00 +0.137 C ATOM 25 C LIG 1 3.434 -3.806 1.030 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 6.116 -2.977 2.651 0.00 0.00 +0.101 C ATOM 27 N LIG 1 4.707 -2.627 2.754 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 4.620 -1.725 3.236 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 29 ATOM 29 C LIG 1 -2.061 -0.070 -1.464 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 -3.007 -1.110 -0.853 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.148 -1.504 -1.641 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -5.062 -2.455 -1.117 0.00 0.00 -0.016 A ATOM 33 C LIG 1 -6.188 -2.857 -1.856 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -6.429 -2.333 -3.121 0.00 0.00 +0.018 A ATOM 35 C LIG 1 -5.557 -1.406 -3.667 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 -7.949 -2.888 -4.098 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 -4.848 -3.000 0.149 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -3.742 -2.628 0.906 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -4.435 -1.000 -2.937 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -2.814 -1.706 0.415 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 -1.743 -1.312 1.174 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 -1.189 -2.292 2.050 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7