REMARK Name = BDB057628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.317 -0.641 0.580 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.534 0.823 0.206 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -2.547 1.260 -1.130 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.725 2.611 -1.435 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.885 3.535 -0.411 0.00 0.00 +0.117 A ATOM 6 C LIG 1 -2.869 3.132 0.918 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.693 1.780 1.224 0.00 0.00 +0.009 A BRANCH 5 8 ATOM 8 O LIG 1 -3.053 4.843 -0.756 0.00 0.00 -0.507 OA ATOM 9 H LIG 1 -3.144 5.368 0.056 0.00 0.00 +0.292 HD ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 10 ATOM 10 N LIG 1 -3.192 -1.524 -0.210 0.00 0.00 -0.337 N ATOM 11 H LIG 1 -2.951 -1.547 -1.195 0.00 0.00 +0.147 HD BRANCH 10 12 ATOM 12 C LIG 1 -4.574 -1.570 -0.012 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.212 -1.155 1.163 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.597 -1.282 1.324 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -7.359 -1.850 0.305 0.00 0.00 +0.105 A ATOM 16 C LIG 1 -6.747 -2.324 -0.853 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -5.363 -2.190 -0.997 0.00 0.00 +0.025 A BRANCH 15 18 ATOM 18 S LIG 1 -9.112 -2.001 0.511 0.00 0.00 +0.056 S ATOM 19 O LIG 1 -9.620 -2.900 -0.499 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 -9.397 -2.167 1.915 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 -9.634 -0.466 0.051 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 -8.870 0.198 -0.071 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -10.202 -0.552 -0.794 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 C LIG 1 -0.861 -1.058 0.332 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 0.085 -0.359 1.289 0.00 0.00 +0.136 C ATOM 26 O LIG 1 -0.209 -0.163 2.469 0.00 0.00 -0.297 OA BRANCH 25 27 ATOM 27 C LIG 1 1.449 0.021 0.759 0.00 0.00 +0.079 C BRANCH 27 28 ATOM 28 C LIG 1 2.354 -1.202 0.707 0.00 0.00 +0.042 C BRANCH 28 34 ATOM 29 C LIG 1 8.539 0.669 -0.416 0.00 0.00 +0.121 A ATOM 30 C LIG 1 7.550 0.191 -1.280 0.00 0.00 +0.054 A ATOM 31 C LIG 1 6.274 -0.159 -0.806 0.00 0.00 -0.014 A ATOM 32 C LIG 1 5.989 -0.023 0.569 0.00 0.00 -0.017 A ATOM 33 C LIG 1 4.714 -0.372 1.046 0.00 0.00 +0.012 A ATOM 34 C LIG 1 3.722 -0.855 0.180 0.00 0.00 -0.046 A ATOM 35 C LIG 1 4.013 -0.981 -1.182 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.988 0.458 1.429 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.277 -0.638 -1.669 0.00 0.00 +0.009 A ATOM 38 C LIG 1 8.254 0.802 0.940 0.00 0.00 +0.046 A BRANCH 29 40 ATOM 39 C LIG 1 10.772 1.455 -0.186 0.00 0.00 +0.277 C ATOM 40 O LIG 1 9.729 0.968 -1.022 0.00 0.00 -0.495 OA ENDBRANCH 29 40 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12