REMARK Name = BDB011527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.835 -1.070 0.586 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.925 0.071 0.157 0.00 0.00 +0.244 C ATOM 3 O LIG 1 2.232 1.232 0.460 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.750 -0.239 -0.525 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.315 -1.580 -0.870 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.628 -2.763 -0.164 0.00 0.00 +0.142 A ATOM 7 C LIG 1 0.121 -4.006 -0.599 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.693 -4.117 -1.717 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.007 -2.976 -2.427 0.00 0.00 +0.002 A ATOM 10 O LIG 1 1.369 -2.953 0.969 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 -0.506 -1.737 -2.011 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.010 -1.853 1.585 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 5.194 -0.350 0.459 0.00 0.00 +0.230 C ATOM 14 N LIG 1 4.038 -0.491 1.203 0.00 0.00 -0.300 N ATOM 15 H LIG 1 3.846 0.255 1.861 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 5.349 -0.923 -0.620 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 6.323 0.486 1.128 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.843 1.806 1.731 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 7.200 1.656 -0.862 0.00 0.00 +0.101 C ATOM 20 N LIG 1 7.455 0.668 0.182 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 7.591 -0.236 -0.282 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -0.046 0.923 -0.971 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 -1.433 0.912 -0.392 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -1.791 0.912 0.995 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.190 0.901 1.083 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -3.847 0.833 2.329 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -3.076 0.832 3.494 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.691 0.892 3.429 0.00 0.00 +0.001 A ATOM 29 N LIG 1 -3.694 0.924 -0.218 0.00 0.00 -0.298 N ATOM 30 C LIG 1 -1.042 0.931 2.193 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -2.623 0.991 -1.083 0.00 0.00 +0.120 A ATOM 32 CL LIG 1 -2.857 1.295 -2.756 0.00 0.00 -0.063 Cl BRANCH 29 33 ATOM 33 C LIG 1 -5.077 0.967 -0.552 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.663 0.026 -1.417 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -7.027 0.145 -1.724 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -7.796 1.175 -1.175 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.212 2.093 -0.306 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.857 1.991 0.010 0.00 0.00 +0.027 A BRANCH 34 39 ATOM 39 C LIG 1 -4.957 -1.108 -1.944 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -4.414 -2.036 -2.383 0.00 0.00 -0.191 NA ENDBRANCH 34 39 ENDBRANCH 29 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7