REMARK Name = BDB017977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.311 0.109 0.093 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.668 0.554 0.450 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.032 0.452 1.927 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.362 1.722 2.412 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.749 1.956 3.716 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.813 0.855 4.566 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.498 -0.433 4.106 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.287 1.075 6.207 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.232 2.674 1.417 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.376 3.667 1.523 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.107 -0.641 2.777 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.787 2.115 0.225 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.499 2.770 -0.766 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.608 -0.292 -0.448 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.803 -1.589 -0.728 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -2.371 -2.800 0.003 0.00 0.00 +0.218 C ATOM 17 O LIG 1 -3.552 -2.923 0.310 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -1.500 -3.823 0.246 0.00 0.00 -0.315 N ATOM 19 H LIG 1 -1.896 -4.648 0.685 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -0.083 -3.712 0.027 0.00 0.00 +0.106 C ATOM 21 C LIG 1 0.377 -2.332 0.460 0.00 0.00 +0.038 C ATOM 22 C LIG 1 -0.333 -1.270 -0.389 0.00 0.00 +0.072 C ENDROOT BRANCH 14 23 ATOM 23 C LIG 1 -3.087 0.381 -1.731 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -4.395 0.885 -1.796 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -5.194 0.768 -0.723 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -4.872 1.519 -2.944 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -6.482 2.130 -3.006 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -4.043 1.669 -4.053 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.733 1.193 -4.003 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.257 0.559 -2.851 0.00 0.00 +0.007 A ENDBRANCH 14 23 BRANCH 1 31 ATOM 31 C LIG 1 0.806 0.593 0.888 0.00 0.00 +0.121 C BRANCH 31 34 ATOM 32 C LIG 1 4.454 0.072 -0.150 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.254 0.014 0.566 0.00 0.00 +0.050 A ATOM 34 C LIG 1 2.096 0.652 0.099 0.00 0.00 -0.030 A ATOM 35 C LIG 1 2.165 1.380 -1.096 0.00 0.00 +0.005 A ATOM 36 C LIG 1 3.359 1.449 -1.812 0.00 0.00 +0.004 A ATOM 37 C LIG 1 4.502 0.795 -1.341 0.00 0.00 +0.045 A BRANCH 32 38 ATOM 38 O LIG 1 5.489 -0.607 0.431 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 7.612 0.520 0.100 0.00 0.00 +0.048 C ATOM 40 C LIG 1 6.740 -0.673 -0.251 0.00 0.00 +0.225 C ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 5