REMARK Name = BDB052125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.154 0.667 -2.453 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.198 0.901 -2.275 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.176 0.164 -3.080 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.374 1.118 -3.171 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.317 1.902 -1.861 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.818 2.035 -1.606 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.558 0.065 -3.455 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.513 -1.118 -2.343 0.00 0.00 +0.100 A ATOM 9 S LIG 1 0.699 -2.583 -2.742 0.00 0.00 -0.070 S ATOM 10 C LIG 1 1.515 -3.392 -1.456 0.00 0.00 +0.040 A ATOM 11 C LIG 1 2.401 -2.504 -0.845 0.00 0.00 +0.082 A ATOM 12 C LIG 1 3.222 -2.951 0.217 0.00 0.00 -0.017 A ATOM 13 C LIG 1 3.067 -4.282 0.653 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.161 -5.151 0.035 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.381 -4.722 -1.031 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.387 -1.218 -1.361 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.258 -2.060 0.855 0.00 0.00 +0.072 C BRANCH 17 18 ATOM 18 C LIG 1 3.956 -1.603 2.260 0.00 0.00 -0.043 A ATOM 19 C LIG 1 4.940 -1.694 3.262 0.00 0.00 +0.004 A ATOM 20 C LIG 1 4.698 -1.224 4.549 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.461 -0.659 4.860 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.482 -0.544 3.867 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.727 -1.004 2.578 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -2.162 1.113 -1.355 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.345 2.631 -1.165 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -2.660 3.358 -2.486 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.156 3.562 -2.701 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.800 4.392 -1.581 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.070 4.280 -0.248 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.424 2.906 -0.085 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -2.042 -0.874 0.129 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -1.744 0.457 -0.114 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -0.967 0.825 0.416 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -2.867 -1.511 -0.517 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -1.192 -1.481 1.268 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -1.494 -2.969 1.499 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -2.635 -0.546 3.005 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -1.264 -0.660 2.502 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -0.698 -1.130 3.207 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8