REMARK Name = BDB012555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.086 -1.507 -0.051 0.00 0.00 +0.067 A ATOM 2 C LIG 1 1.766 -1.039 0.101 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.387 -1.429 -0.072 0.00 0.00 +0.255 C ATOM 4 N LIG 1 -0.366 -0.298 0.344 0.00 0.00 -0.239 N ATOM 5 C LIG 1 0.475 0.848 0.766 0.00 0.00 +0.161 C ATOM 6 O LIG 1 0.019 -2.526 -0.454 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 1.810 0.234 0.593 0.00 0.00 +0.057 A ATOM 8 N LIG 1 3.095 0.608 0.779 0.00 0.00 -0.350 N ATOM 9 C LIG 1 3.569 1.882 1.263 0.00 0.00 +0.148 C ATOM 10 C LIG 1 3.893 -0.452 0.394 0.00 0.00 +0.099 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.782 -0.306 0.421 0.00 0.00 +0.131 A ATOM 12 N LIG 1 -2.421 -1.383 -0.072 0.00 0.00 -0.211 NA ATOM 13 C LIG 1 -3.758 -1.340 0.018 0.00 0.00 +0.180 A ATOM 14 C LIG 1 -4.541 -0.333 0.552 0.00 0.00 +0.134 A ATOM 15 N LIG 1 -5.863 -0.682 0.450 0.00 0.00 -0.128 NA ATOM 16 N LIG 1 -5.931 -1.877 -0.131 0.00 0.00 -0.063 NA ATOM 17 C LIG 1 -3.891 0.791 1.073 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -4.604 1.957 1.683 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -4.665 -2.272 -0.390 0.00 0.00 -0.230 N ATOM 20 C LIG 1 -4.407 -3.537 -1.020 0.00 0.00 +0.176 C ATOM 21 C LIG 1 -2.479 0.772 0.994 0.00 0.00 +0.049 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 0.307 2.099 -0.080 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.285 3.361 0.540 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.146 4.526 -0.219 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.033 4.442 -1.604 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.136 5.878 -2.535 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.060 3.204 -2.239 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.200 2.038 -1.481 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 29 C LIG 1 5.321 -4.461 -0.537 0.00 0.00 +0.128 C ATOM 30 N LIG 1 4.802 -3.162 -0.199 0.00 0.00 -0.314 N ATOM 31 H LIG 1 5.227 -2.655 0.563 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.528 -2.792 -0.584 0.00 0.00 +0.246 C ATOM 33 O LIG 1 2.827 -3.489 -1.307 0.00 0.00 -0.270 OA ENDBRANCH 1 32 TORSDOF 3