REMARK Name = LIG001800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.169 0.738 -0.468 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.127 0.380 -0.763 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.243 -0.216 -1.584 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.446 1.598 0.362 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.260 1.116 -0.245 0.00 0.00 +0.168 C ATOM 6 C LIG 1 3.567 0.581 -0.798 0.00 0.00 +0.240 C ATOM 7 O LIG 1 3.761 0.177 -1.934 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 4.490 0.615 0.195 0.00 0.00 -0.255 N ATOM 9 H LIG 1 5.439 0.297 0.079 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 3.927 0.789 1.416 0.00 0.00 +0.221 C ATOM 11 O LIG 1 4.528 0.717 2.476 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 2.450 1.009 1.264 0.00 0.00 +0.128 C ENDBRANCH 2 5 BRANCH 1 13 ATOM 13 C LIG 1 -1.226 -0.007 -1.318 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 N LIG 1 -0.703 -1.320 -1.758 0.00 0.00 -0.320 NA ATOM 15 H LIG 1 -1.420 -1.793 -2.310 0.00 0.00 +0.119 HD ATOM 16 H LIG 1 -0.540 -1.912 -0.943 0.00 0.00 +0.119 HD ENDBRANCH 13 14 BRANCH 13 17 ATOM 17 C LIG 1 -2.582 -0.105 -0.611 0.00 0.00 +0.039 C BRANCH 17 18 ATOM 18 C LIG 1 -2.572 -0.943 0.670 0.00 0.00 +0.122 C BRANCH 18 19 ATOM 19 C LIG 1 -3.923 -0.939 1.334 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -4.968 -0.501 0.885 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.888 -1.530 2.544 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -4.809 -1.460 2.871 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 1 13 TORSDOF 7