REMARK Name = BDB017877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.220 0.213 -1.496 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.730 1.070 -0.499 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.513 0.766 0.092 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.770 1.549 1.078 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.432 0.907 1.281 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.516 -0.384 0.590 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.176 2.582 1.577 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.754 -0.350 -0.244 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.195 -1.183 -1.261 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.424 -0.902 -1.873 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.786 -0.485 -0.268 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.002 0.410 -1.339 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.163 0.349 -2.113 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.131 -0.609 -1.831 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.566 -0.681 -2.776 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.947 -1.504 -0.782 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.786 -1.440 -0.005 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 4.285 1.052 -3.608 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.544 0.466 -2.216 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.527 1.365 -1.455 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.210 -0.790 -2.396 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.234 -1.226 -1.526 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.519 -1.340 1.656 0.00 0.00 -0.342 OA BRANCH 23 24 ATOM 24 C LIG 1 0.119 -2.591 1.478 0.00 0.00 +0.149 C ATOM 25 C LIG 1 1.581 -2.606 1.911 0.00 0.00 +0.191 C ATOM 26 O LIG 1 1.873 -3.936 2.366 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 0.631 -4.630 2.544 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -0.461 -3.591 2.459 0.00 0.00 +0.062 C ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 29 ATOM 29 C LIG 1 -1.413 1.359 2.252 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -2.517 2.182 1.627 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -2.235 3.430 1.050 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.247 4.178 0.445 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.549 3.684 0.416 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -5.794 4.598 -0.340 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -4.848 2.453 0.995 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.836 1.707 1.603 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7