REMARK Name = BDB029049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.532 4.599 -0.301 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.972 3.380 -0.844 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.467 2.162 -0.361 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.355 2.075 0.483 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.822 1.010 -0.959 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.959 -0.397 -0.801 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.030 -0.978 -1.650 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.346 0.022 -2.296 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.820 1.235 -1.878 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.334 2.423 -2.308 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.941 3.441 -1.771 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.847 -1.180 0.042 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.343 -2.234 0.817 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.184 -3.005 1.640 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.552 -2.705 1.677 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.054 -1.652 0.901 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.742 -1.279 0.935 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.213 -0.895 0.088 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.537 -4.103 2.419 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.338 -4.342 2.320 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.320 -4.847 3.250 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.319 -4.684 3.311 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.904 -5.615 3.755 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.414 -3.433 2.465 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.306 -3.046 2.346 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.292 -0.170 -3.275 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.083 -0.148 -2.637 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.458 1.099 -2.159 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.248 1.837 -2.210 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.766 -1.169 -2.602 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.671 1.459 -1.514 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.818 2.762 -1.039 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.591 3.960 -1.209 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.002 3.094 -0.412 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.026 2.232 -0.228 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.907 0.961 -0.672 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.735 0.568 -1.327 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.993 0.106 -0.489 0.00 0.00 -0.307 N ATOM 39 C LIG 1 5.976 0.540 0.528 0.00 0.00 +0.104 C ATOM 40 C LIG 1 7.248 -0.335 0.550 0.00 0.00 +0.139 C ATOM 41 C LIG 1 7.831 -0.028 1.923 0.00 0.00 +0.033 C ATOM 42 C LIG 1 6.608 -0.030 2.835 0.00 0.00 +0.004 C ATOM 43 O LIG 1 6.970 -1.743 0.494 0.00 0.00 -0.373 OA ATOM 44 C LIG 1 6.203 -2.042 -0.675 0.00 0.00 +0.179 C ATOM 45 C LIG 1 5.442 0.457 1.971 0.00 0.00 +0.025 C ATOM 46 C LIG 1 4.834 -1.349 -0.634 0.00 0.00 +0.135 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7