REMARK Name = BDB049134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.601 -1.345 0.478 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -4.140 -1.311 -0.240 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.776 -1.514 -0.479 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.649 -1.927 -1.857 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.925 -1.944 -2.412 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.176 -2.294 -3.746 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.078 -2.637 -4.537 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.786 -2.633 -4.021 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.331 -3.072 -6.185 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.559 -2.280 -2.684 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.796 -1.573 -1.423 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -5.800 -1.506 -1.527 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -6.112 -0.732 0.941 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -4.903 -0.919 0.917 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -4.170 -0.774 2.032 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.829 -0.553 2.717 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.640 -2.373 1.585 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -0.790 -2.461 2.682 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -1.326 -3.359 3.550 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -2.345 -3.917 2.925 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -2.540 -3.341 1.708 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.450 -1.844 2.999 0.00 0.00 +0.073 A ATOM 23 C LIG 1 1.285 -1.307 2.017 0.00 0.00 +0.073 A ATOM 24 C LIG 1 2.490 -0.680 2.361 0.00 0.00 +0.123 A ATOM 25 C LIG 1 2.885 -0.625 3.695 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.080 -1.197 4.680 0.00 0.00 +0.006 A ATOM 27 C LIG 1 0.872 -1.808 4.337 0.00 0.00 +0.028 A BRANCH 24 28 ATOM 28 O LIG 1 3.179 -0.178 1.293 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 4.319 0.631 1.571 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 4.782 1.224 0.264 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.266 2.449 -0.182 0.00 0.00 +0.007 A ATOM 32 C LIG 1 4.673 2.986 -1.405 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.593 2.301 -2.196 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.103 1.076 -1.768 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.696 0.537 -0.546 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 36 ATOM 36 N LIG 1 -1.574 0.050 0.962 0.00 0.00 -0.300 NA ATOM 37 H LIG 1 -0.859 0.175 1.672 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -1.407 1.086 -0.068 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -1.662 2.456 0.575 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -1.650 3.584 -0.462 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -0.824 3.263 -1.708 0.00 0.00 +0.000 C ATOM 42 C LIG 1 0.382 2.399 -1.373 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -0.011 1.069 -0.721 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10