REMARK Name = BDB053593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.596 0.297 1.569 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.112 -0.201 1.679 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.931 0.926 1.810 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.281 0.366 1.635 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.130 0.950 0.699 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.845 2.004 0.128 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.576 -0.873 2.356 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.526 -1.198 3.409 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.112 -1.230 2.823 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.414 0.197 0.336 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.439 1.086 -0.400 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.676 0.426 -1.758 0.00 0.00 +0.132 C ATOM 13 C LIG 1 4.408 -0.399 -2.028 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.093 -0.949 -0.639 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 3.303 0.407 -2.563 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 3.046 1.141 -1.893 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 3.694 0.943 -3.346 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.910 1.380 -2.786 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.598 1.989 -2.470 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.646 -0.855 1.488 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -2.621 -1.939 0.550 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.666 -2.905 0.603 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -3.736 -4.253 -0.492 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -4.709 -2.817 1.527 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.753 -1.755 2.413 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.747 -0.792 2.385 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -1.583 -2.097 -0.490 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -0.525 -3.008 -0.320 0.00 0.00 +0.028 A ATOM 29 C LIG 1 0.465 -3.139 -1.294 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 1.775 -4.225 -1.033 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 0.408 -2.388 -2.464 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -0.664 -1.523 -2.674 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.659 -1.392 -1.702 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.818 1.091 2.759 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.795 0.501 3.529 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.780 1.317 0.405 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -3.229 1.776 0.165 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -3.342 2.929 -0.837 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -2.917 2.552 -2.255 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -4.412 3.764 -3.653 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -3.088 3.650 -3.151 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12