REMARK Name = BDB019443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 1.787 -1.796 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.610 2.006 -0.554 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.915 1.663 -0.285 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.405 1.891 0.829 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.110 2.905 0.339 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.027 3.690 -0.595 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.419 2.655 -1.636 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.665 -0.420 -0.849 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.239 -0.045 -0.012 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.610 0.329 -2.002 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.014 -0.067 -3.093 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.045 -1.813 -0.846 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.523 -2.341 1.676 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.244 -2.655 2.156 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.118 -2.491 1.343 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.253 -2.014 0.032 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.532 -1.692 -0.446 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.657 -1.857 0.368 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 5.192 -0.884 4.478 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.000 -1.902 3.753 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.691 -2.503 2.540 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.940 -3.603 2.108 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.774 -3.200 3.547 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.200 -2.308 4.322 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.315 4.742 -1.247 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.002 5.355 -0.559 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.773 0.959 -1.369 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -3.791 1.910 -2.081 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -4.777 2.577 -1.101 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.611 1.093 -3.105 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -3.059 3.022 -2.854 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.467 -0.108 -0.629 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.909 0.214 0.225 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.015 -1.406 -0.654 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -2.187 -1.794 -1.480 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.682 -2.391 0.344 0.00 0.00 +0.135 C ATOM 37 C LIG 1 -4.019 -1.794 1.705 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 N LIG 1 -2.760 -3.526 0.569 0.00 0.00 -0.320 NA ATOM 39 H LIG 1 -2.365 -3.781 -0.342 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -3.294 -4.335 0.883 0.00 0.00 +0.119 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10