REMARK Name = BDB023498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.037 -1.038 0.272 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.443 0.339 -0.049 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.432 1.029 -0.704 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.488 2.119 -1.243 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.248 0.175 -0.733 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.010 0.455 -1.242 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.994 -0.549 -1.190 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.649 -1.794 -0.603 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.636 -2.052 -0.104 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.590 -1.050 -0.183 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.835 -2.129 -0.459 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.071 -2.045 -1.848 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.784 -3.041 -2.522 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.264 -4.142 -1.820 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.141 -5.368 -2.648 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.032 -4.259 -0.453 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.318 -3.263 0.220 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.936 -0.748 2.516 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.920 -1.266 1.681 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.422 -0.293 -1.706 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.415 0.464 -3.047 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.032 -1.577 -1.925 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.640 -1.490 -2.676 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.212 0.493 -0.602 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.559 1.011 -0.943 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 5.012 2.008 0.045 0.00 0.00 +0.100 C ATOM 27 C LIG 1 5.438 1.500 1.444 0.00 0.00 +0.099 C ATOM 28 N LIG 1 6.784 0.917 1.419 0.00 0.00 -0.304 NA ATOM 29 C LIG 1 7.472 1.112 2.696 0.00 0.00 +0.104 C ATOM 30 C LIG 1 6.820 -0.498 1.039 0.00 0.00 +0.085 C ATOM 31 C LIG 1 5.878 -0.991 -0.064 0.00 0.00 +0.031 C ATOM 32 C LIG 1 5.598 0.003 -1.190 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.837 0.752 -0.203 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.279 1.859 0.736 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.075 1.499 1.780 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.485 2.480 2.623 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.144 3.814 2.479 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.702 4.995 3.590 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.338 4.171 1.408 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.902 3.184 0.523 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8