REMARK Name = BDB019362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 1.051 0.228 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.255 0.217 0.402 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.103 0.407 1.473 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.921 1.340 2.258 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.318 -0.824 -0.615 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.047 -0.646 -1.454 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.324 0.821 -1.226 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -2.050 1.556 1.343 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.994 2.430 0.837 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.072 0.601 1.160 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.144 -0.533 1.632 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -3.273 1.270 2.054 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -6.420 0.406 -0.790 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -6.286 1.690 -0.247 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -5.276 1.972 0.678 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.386 0.969 1.083 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.516 -0.315 0.537 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.526 -0.594 -0.388 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -8.815 -1.751 -0.560 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -8.512 -0.827 -1.685 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.480 0.101 -1.750 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -7.555 0.940 -3.250 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -8.926 0.014 -3.685 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -9.335 -0.868 -2.803 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.266 -0.876 -2.836 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.483 -1.819 -2.944 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 3.309 -0.557 1.603 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 4.303 -0.320 0.550 0.00 0.00 -0.281 N ATOM 29 C LIG 1 4.888 -1.332 -0.192 0.00 0.00 +0.248 C ATOM 30 O LIG 1 4.708 -2.530 -0.108 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 5.777 -0.684 -1.161 0.00 0.00 +0.044 A ATOM 32 C LIG 1 5.664 0.693 -0.993 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.398 1.537 -1.793 0.00 0.00 +0.129 A ATOM 34 C LIG 1 7.246 0.998 -2.762 0.00 0.00 +0.039 A ATOM 35 C LIG 1 7.349 -0.397 -2.921 0.00 0.00 +0.004 A ATOM 36 F LIG 1 6.300 2.864 -1.650 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.604 -1.258 -2.111 0.00 0.00 +0.013 A ATOM 38 C LIG 1 4.696 1.011 0.090 0.00 0.00 +0.147 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.902 -0.592 3.040 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.774 0.608 3.414 0.00 0.00 +0.009 C ATOM 41 C LIG 1 4.697 -1.882 3.279 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8