REMARK Name = BDB019198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.071 1.654 -0.246 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -1.703 0.337 -0.558 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.890 0.028 0.324 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.018 -0.186 -0.473 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.252 -0.497 0.055 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.341 -0.591 1.445 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.220 -0.372 2.265 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.856 -0.975 2.169 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.700 -0.025 -1.815 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.345 -0.111 -2.586 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.979 -0.056 1.704 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.359 0.303 -1.985 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.815 0.530 -3.055 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.531 -0.663 -0.435 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.597 0.103 -1.128 0.00 0.00 +0.135 C ATOM 16 N LIG 1 1.904 -0.077 -0.545 0.00 0.00 -0.262 N ATOM 17 C LIG 1 2.378 0.984 0.147 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.617 0.603 0.554 0.00 0.00 +0.023 A ATOM 19 C LIG 1 3.817 -0.741 0.023 0.00 0.00 +0.094 A ATOM 20 C LIG 1 5.014 -1.433 0.264 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.945 -0.701 1.042 0.00 0.00 +0.061 A ATOM 22 C LIG 1 5.692 0.628 1.540 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.501 1.351 1.315 0.00 0.00 +0.012 A ATOM 24 C LIG 1 1.396 2.078 0.188 0.00 0.00 +0.076 C ATOM 25 N LIG 1 2.722 -1.120 -0.673 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 0.292 1.602 -0.820 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -0.794 -2.081 -0.914 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.197 -3.051 0.020 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.324 -2.700 1.310 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.469 -4.365 -0.364 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.972 -5.532 0.798 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.342 -4.739 -1.698 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -0.944 -3.795 -2.642 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.673 -2.477 -2.255 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 7.262 -1.300 1.382 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.138 -0.768 2.039 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.421 -2.538 0.884 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.316 -2.803 1.184 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 21 35 BRANCH 1 39 ATOM 39 C LIG 1 -1.842 2.832 -0.663 0.00 0.00 +0.086 C BRANCH 39 41 ATOM 40 C LIG 1 -1.548 4.134 1.508 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.366 4.133 -0.004 0.00 0.00 +0.012 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 5