REMARK Name = BDB064510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.144 -1.753 0.273 0.00 0.00 -0.226 OA ATOM 2 C LIG 1 -2.036 -1.230 0.216 0.00 0.00 +0.403 C ATOM 3 N LIG 1 -0.957 -1.626 1.006 0.00 0.00 -0.264 N ATOM 4 C LIG 1 0.447 -1.236 0.796 0.00 0.00 +0.084 C ATOM 5 C LIG 1 1.080 -2.135 -0.296 0.00 0.00 +0.027 C ATOM 6 C LIG 1 0.360 -3.525 -0.500 0.00 0.00 +0.066 C ATOM 7 N LIG 1 1.320 -4.620 -0.794 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.281 -4.212 -1.812 0.00 0.00 +0.085 C ATOM 9 C LIG 1 3.219 -3.164 -1.208 0.00 0.00 +0.016 C ATOM 10 C LIG 1 0.622 -5.860 -1.118 0.00 0.00 +0.085 C ATOM 11 C LIG 1 -0.072 -6.406 0.136 0.00 0.00 +0.016 C ATOM 12 C LIG 1 -0.362 -5.331 1.189 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -0.714 -3.991 0.536 0.00 0.00 +0.024 C ATOM 14 C LIG 1 2.584 -2.370 -0.059 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -1.070 -2.946 1.591 0.00 0.00 +0.116 C ENDROOT BRANCH 4 16 ATOM 16 C LIG 1 0.639 0.293 0.625 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 2.012 0.829 1.042 0.00 0.00 +0.009 C BRANCH 17 18 ATOM 18 C LIG 1 1.999 2.355 1.170 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 C LIG 1 3.359 2.879 1.491 0.00 0.00 +0.108 A ATOM 20 N LIG 1 3.612 3.665 2.591 0.00 0.00 -0.342 N ATOM 21 H LIG 1 2.930 3.962 3.276 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 4.949 3.974 2.599 0.00 0.00 +0.068 A ATOM 23 C LIG 1 5.454 3.342 1.467 0.00 0.00 +0.091 A ATOM 24 C LIG 1 6.818 3.450 1.165 0.00 0.00 +0.051 A ATOM 25 C LIG 1 7.637 4.201 2.022 0.00 0.00 +0.061 A ATOM 26 C LIG 1 7.102 4.832 3.158 0.00 0.00 +0.061 A ATOM 27 CL LIG 1 8.083 5.769 4.236 0.00 0.00 -0.082 Cl ATOM 28 CL LIG 1 9.316 4.310 1.614 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 5.737 4.729 3.471 0.00 0.00 +0.049 A ATOM 30 N LIG 1 4.461 2.677 0.796 0.00 0.00 -0.232 NA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 2 31 ATOM 31 O LIG 1 -1.737 -0.230 -0.653 0.00 0.00 -0.449 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.796 0.139 -1.561 0.00 0.00 +0.246 C BRANCH 32 33 ATOM 33 C LIG 1 -3.834 1.045 -0.885 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -3.409 2.512 -0.882 0.00 0.00 -0.029 A ATOM 35 C LIG 1 -4.354 3.298 -1.577 0.00 0.00 -0.014 A ATOM 36 C LIG 1 -4.177 4.666 -1.700 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -3.045 5.246 -1.120 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.109 4.462 -0.426 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.413 2.439 -2.061 0.00 0.00 -0.014 A ATOM 40 C LIG 1 -6.555 2.735 -2.788 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -7.430 1.690 -3.113 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.160 0.372 -2.708 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.010 0.073 -1.976 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -2.288 3.083 -0.299 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -5.141 1.111 -1.668 0.00 0.00 -0.029 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7