REMARK Name = BDB019213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.766 -0.737 -1.312 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.142 -0.923 -0.054 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.741 -0.939 -0.123 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.057 -0.788 -1.405 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.271 -0.848 -1.127 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.623 -0.793 -1.708 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.495 -1.366 -0.536 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -3.795 -0.768 -0.281 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -3.701 0.203 0.832 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -4.283 1.579 0.585 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.354 1.795 1.457 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -6.079 2.968 1.471 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.699 3.958 0.565 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.624 3.764 -0.320 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.564 5.447 0.529 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -5.553 0.686 2.264 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -6.267 0.588 2.970 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.905 2.564 -0.315 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -2.209 0.240 1.257 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -4.636 -0.322 1.983 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -4.593 -1.409 2.540 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -1.673 -1.105 0.756 0.00 0.00 +0.135 C ATOM 23 N LIG 1 -0.331 -1.023 0.217 0.00 0.00 -0.262 N ATOM 24 C LIG 1 1.633 -0.621 -2.654 0.00 0.00 +0.012 A ATOM 25 N LIG 1 0.829 -1.081 0.865 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 3.040 -0.606 -2.550 0.00 0.00 +0.014 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -1.906 0.610 2.698 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.690 1.958 3.027 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.749 2.883 2.055 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.419 2.356 4.337 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.164 4.016 4.715 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.359 1.406 5.353 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.573 0.062 5.050 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.845 -0.333 3.736 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 37 ATOM 35 N LIG 1 5.902 -0.108 -0.335 0.00 0.00 -0.304 N ATOM 36 H LIG 1 5.364 0.318 0.406 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.253 -0.694 -1.399 0.00 0.00 +0.244 C ATOM 38 O LIG 1 5.816 -1.133 -2.395 0.00 0.00 -0.270 OA BRANCH 35 39 ATOM 39 C LIG 1 7.366 -0.050 -0.245 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 7.826 1.309 0.318 0.00 0.00 +0.184 C BRANCH 40 42 ATOM 41 C LIG 1 7.831 3.637 -0.077 0.00 0.00 +0.194 C ATOM 42 O LIG 1 7.421 2.365 -0.557 0.00 0.00 -0.381 OA ENDBRANCH 40 42 ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 C LIG 1 7.908 -1.179 0.659 0.00 0.00 +0.184 C BRANCH 43 44 ATOM 44 O LIG 1 7.509 -2.493 0.262 0.00 0.00 -0.381 OA ATOM 45 C LIG 1 8.218 -2.978 -0.871 0.00 0.00 +0.194 C ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 35 39 ENDBRANCH 1 37 BRANCH 8 46 ATOM 46 C LIG 1 -4.739 -0.567 -1.364 0.00 0.00 +0.089 C BRANCH 46 47 ATOM 47 C LIG 1 -5.187 -1.892 -1.980 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -4.342 -2.516 -3.127 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -5.673 -2.949 -3.773 0.00 0.00 +0.001 C ATOM 50 C LIG 1 -6.327 -1.768 -3.030 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 8 46 TORSDOF 9