REMARK Name = BDB008254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.476 0.102 -0.237 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.644 1.154 -0.201 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.684 0.939 -0.263 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.229 -0.330 -0.345 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.370 -1.434 -0.350 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.009 -1.202 -0.313 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.900 -2.807 -0.471 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -1.289 -3.604 0.680 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -1.786 -4.910 0.421 0.00 0.00 +0.072 A ATOM 10 N LIG 1 -2.186 -5.777 1.361 0.00 0.00 -0.255 NA ATOM 11 C LIG 1 -2.127 -5.401 2.647 0.00 0.00 +0.111 A ATOM 12 C LIG 1 -1.670 -4.169 3.049 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.884 -5.381 -0.875 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -1.511 -4.620 -1.976 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -1.240 -3.251 2.078 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -0.756 -1.925 2.603 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -1.026 -3.335 -1.786 0.00 0.00 +0.128 A BRANCH 17 18 ATOM 18 O LIG 1 -0.615 -2.522 -2.816 0.00 0.00 -0.494 OA ATOM 19 C LIG 1 -1.057 -2.855 -4.127 0.00 0.00 +0.277 C ENDBRANCH 17 18 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 3.510 1.509 -0.112 0.00 0.00 +0.235 C ATOM 21 N LIG 1 2.865 0.286 -0.199 0.00 0.00 -0.269 N ATOM 22 H LIG 1 3.432 -0.547 -0.245 0.00 0.00 +0.156 HD ATOM 23 O LIG 1 2.986 2.619 -0.048 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 5.051 1.355 -0.125 0.00 0.00 +0.137 C ATOM 25 C LIG 1 5.521 1.172 -1.566 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 5.600 2.588 1.897 0.00 0.00 +0.101 C ATOM 27 N LIG 1 5.712 2.550 0.443 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 5.216 3.367 0.070 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 3 29 ATOM 29 N LIG 1 -1.435 2.110 -0.232 0.00 0.00 -0.265 N ATOM 30 H LIG 1 -0.872 2.956 -0.180 0.00 0.00 +0.157 HD ATOM 31 C LIG 1 -2.799 2.268 -0.260 0.00 0.00 +0.268 C ATOM 32 O LIG 1 -3.643 1.380 -0.310 0.00 0.00 -0.268 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.227 3.705 -0.216 0.00 0.00 +0.126 A ATOM 34 N LIG 1 -2.228 4.631 -0.150 0.00 0.00 -0.249 NA ATOM 35 C LIG 1 -2.612 5.931 -0.111 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -3.936 6.347 -0.134 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.336 8.014 -0.080 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.935 5.381 -0.201 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -4.579 4.033 -0.243 0.00 0.00 +0.034 A ENDBRANCH 31 33 ENDBRANCH 3 29 TORSDOF 7