REMARK Name = BDB019422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.074 3.660 0.110 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.371 2.469 0.917 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.269 1.525 0.470 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.732 1.635 -0.674 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.293 2.551 2.209 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.092 3.859 2.188 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.374 4.694 1.135 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.558 2.538 -1.964 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.338 2.070 -1.823 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.010 3.346 -0.943 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.158 3.778 -0.876 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.431 2.019 -2.986 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 3.145 -1.776 -1.790 0.00 0.00 -0.010 A ATOM 14 C LIG 1 1.827 -1.703 -2.260 0.00 0.00 +0.009 A ATOM 15 C LIG 1 1.273 -0.478 -2.645 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.030 0.698 -2.577 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.340 0.630 -2.090 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.894 -0.595 -1.706 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 4.555 -2.561 1.021 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.353 -3.412 -0.182 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.729 -3.052 -1.371 0.00 0.00 +0.042 A ATOM 22 S LIG 1 3.737 -4.395 -2.448 0.00 0.00 -0.075 S ATOM 23 C LIG 1 4.553 -5.324 -1.268 0.00 0.00 +0.156 A ATOM 24 N LIG 1 4.826 -4.717 -0.136 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 1.056 4.523 3.442 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.723 4.107 4.015 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -1.740 0.387 1.429 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -2.916 -0.275 0.840 0.00 0.00 -0.280 N ATOM 29 C LIG 1 -2.908 -1.125 -0.258 0.00 0.00 +0.249 C ATOM 30 O LIG 1 -1.969 -1.629 -0.842 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.300 -1.333 -0.656 0.00 0.00 +0.060 A ATOM 32 C LIG 1 -5.108 -0.544 0.141 0.00 0.00 +0.071 A ATOM 33 N LIG 1 -6.450 -0.487 0.043 0.00 0.00 -0.258 NA ATOM 34 C LIG 1 -6.981 -1.279 -0.923 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -6.234 -2.102 -1.772 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.846 -2.131 -1.638 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -4.258 0.235 1.101 0.00 0.00 +0.165 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -0.660 -0.571 1.997 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -1.265 -1.800 2.688 0.00 0.00 +0.009 C ATOM 40 C LIG 1 0.433 -0.999 1.020 0.00 0.00 +0.009 C ENDBRANCH 27 38 ENDBRANCH 3 27 TORSDOF 8