REMARK Name = BDB019396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.750 -0.025 -2.065 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.164 -0.824 -3.072 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.199 -1.285 -2.756 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.117 -0.200 -3.311 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.422 0.145 -4.619 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.071 -0.102 -4.344 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.131 0.896 -1.533 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.419 -1.727 -1.286 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.710 -1.632 -0.819 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.396 -1.105 -1.341 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.483 -2.207 -0.599 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.999 -1.897 0.571 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.433 -1.565 0.887 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.830 -0.228 1.035 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.165 0.092 1.292 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.125 -0.920 1.406 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.732 -2.255 1.261 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.397 -2.575 0.995 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.516 -0.589 1.687 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.249 -0.718 2.857 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.761 -1.240 4.161 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.570 -0.303 2.767 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.815 0.128 1.551 0.00 0.00 +0.156 A ATOM 24 S LIG 1 8.509 0.064 0.447 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.883 -0.746 -5.637 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.790 -0.481 -5.870 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.144 -0.537 -1.612 0.00 0.00 +0.165 C BRANCH 27 32 ATOM 28 C LIG 1 -4.537 2.067 3.696 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -4.098 0.865 3.120 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -3.946 0.803 1.746 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -3.482 -0.321 0.886 0.00 0.00 +0.144 C ATOM 32 N LIG 1 -3.635 0.218 -0.458 0.00 0.00 -0.281 N ATOM 33 C LIG 1 -3.982 1.560 -0.445 0.00 0.00 +0.248 C ATOM 34 O LIG 1 -4.070 2.351 -1.364 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 -4.226 1.915 0.959 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.653 3.114 1.495 0.00 0.00 +0.017 A ATOM 37 C LIG 1 -4.810 3.185 2.884 0.00 0.00 +0.046 A BRANCH 28 39 ATOM 38 C LIG 1 -5.053 3.224 5.710 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -4.660 2.022 5.060 0.00 0.00 -0.495 OA ENDBRANCH 28 39 ENDBRANCH 27 32 BRANCH 27 40 ATOM 40 C LIG 1 -4.173 -0.793 -2.744 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.663 0.444 -3.494 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -5.377 -1.584 -2.219 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 9