REMARK Name = BDB060057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.337 0.945 2.077 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.862 1.553 1.640 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -1.341 2.681 2.337 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.675 3.179 3.457 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.483 2.558 3.906 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.981 1.450 3.225 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.952 -0.261 1.389 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 2.421 -0.127 1.147 0.00 0.00 -0.162 NA BRANCH 8 9 ATOM 9 S LIG 1 3.155 -1.629 0.802 0.00 0.00 +0.062 S ATOM 10 O LIG 1 2.842 -2.542 1.879 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 2.843 -1.971 -0.570 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 4.889 -1.257 0.923 0.00 0.00 +0.106 A ATOM 13 C LIG 1 5.669 -1.198 -0.243 0.00 0.00 +0.040 A ATOM 14 C LIG 1 7.038 -0.900 -0.109 0.00 0.00 +0.030 A ATOM 15 C LIG 1 7.555 -0.694 1.167 0.00 0.00 +0.136 A ATOM 16 O LIG 1 8.887 -0.420 1.106 0.00 0.00 -0.455 OA ATOM 17 C LIG 1 9.239 -0.447 -0.209 0.00 0.00 +0.136 A ATOM 18 C LIG 1 10.520 -0.216 -0.704 0.00 0.00 +0.047 A ATOM 19 C LIG 1 10.676 -0.287 -2.093 0.00 0.00 +0.004 A ATOM 20 C LIG 1 9.593 -0.574 -2.928 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.314 -0.802 -2.399 0.00 0.00 +0.012 A ATOM 22 C LIG 1 6.803 -0.763 2.339 0.00 0.00 +0.049 A ATOM 23 C LIG 1 8.135 -0.737 -1.005 0.00 0.00 +0.028 A ATOM 24 C LIG 1 5.443 -1.053 2.194 0.00 0.00 +0.032 A ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 25 ATOM 25 C LIG 1 2.772 0.999 0.230 0.00 0.00 +0.230 C BRANCH 25 27 ATOM 26 O LIG 1 3.590 0.774 -2.051 0.00 0.00 -0.250 OA ATOM 27 C LIG 1 2.664 0.755 -1.255 0.00 0.00 +0.321 C BRANCH 27 28 ATOM 28 O LIG 1 1.407 0.510 -1.681 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 1.540 0.274 -2.625 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 8 25 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 30 ATOM 30 C LIG 1 -1.658 1.063 0.445 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 N LIG 1 -2.111 -0.343 0.533 0.00 0.00 -0.162 NA BRANCH 31 32 ATOM 32 S LIG 1 -3.382 -0.734 1.587 0.00 0.00 +0.062 S ATOM 33 O LIG 1 -3.169 -0.074 2.855 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -3.568 -2.169 1.525 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.838 0.007 0.867 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -5.674 -0.776 0.052 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -6.819 -0.174 -0.503 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -7.095 1.152 -0.184 0.00 0.00 +0.136 A ATOM 39 O LIG 1 -8.231 1.567 -0.807 0.00 0.00 -0.455 OA ATOM 40 C LIG 1 -8.698 0.511 -1.529 0.00 0.00 +0.136 A ATOM 41 C LIG 1 -9.848 0.518 -2.315 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -10.156 -0.671 -2.983 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -9.343 -1.800 -2.860 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -8.191 -1.778 -2.061 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -6.311 1.934 0.661 0.00 0.00 +0.049 A ATOM 46 C LIG 1 -7.864 -0.591 -1.378 0.00 0.00 +0.028 A ATOM 47 C LIG 1 -5.168 1.328 1.195 0.00 0.00 +0.032 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 48 ATOM 48 C LIG 1 -2.052 -1.091 -0.753 0.00 0.00 +0.230 C BRANCH 48 49 ATOM 49 C LIG 1 -3.070 -0.746 -1.809 0.00 0.00 +0.321 C ATOM 50 O LIG 1 -3.635 -1.537 -2.547 0.00 0.00 -0.250 OA BRANCH 49 51 ATOM 51 O LIG 1 -3.306 0.577 -1.935 0.00 0.00 -0.480 OA ATOM 52 H LIG 1 -3.990 0.631 -2.639 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 31 48 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 14