REMARK Name = BDB007158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.710 1.813 2.476 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -2.032 0.646 2.160 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.675 0.967 2.092 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.246 -0.046 1.745 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.215 -1.344 1.474 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.573 -1.645 1.583 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.539 2.349 2.433 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.734 3.120 2.513 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -2.501 -0.658 1.923 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.812 2.842 2.685 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.223 4.213 3.106 0.00 0.00 +0.064 C ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 0.721 -2.435 1.089 0.00 0.00 +0.245 C ATOM 13 N LIG 1 1.831 -2.048 0.372 0.00 0.00 -0.305 N ATOM 14 H LIG 1 1.891 -1.103 0.019 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 0.470 -3.599 1.379 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 2.805 -3.006 -0.122 0.00 0.00 +0.100 C ATOM 17 C LIG 1 2.272 -3.771 -1.338 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 4.111 -2.282 -0.399 0.00 0.00 -0.027 A ATOM 19 C LIG 1 5.144 -2.332 0.543 0.00 0.00 +0.006 A ATOM 20 C LIG 1 6.345 -1.645 0.329 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.558 -0.874 -0.828 0.00 0.00 -0.042 A ATOM 22 C LIG 1 5.511 -0.820 -1.761 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.308 -1.507 -1.549 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 7.890 -0.130 -1.027 0.00 0.00 -0.013 C ATOM 25 C LIG 1 7.965 0.678 -2.341 0.00 0.00 +0.015 C ATOM 26 C LIG 1 8.107 0.866 0.133 0.00 0.00 +0.015 C ATOM 27 C LIG 1 9.053 -1.145 -1.048 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 12 BRANCH 1 28 ATOM 28 C LIG 1 -4.167 1.909 2.596 0.00 0.00 +0.157 C BRANCH 28 32 ATOM 29 C LIG 1 -6.167 1.642 -1.245 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -6.372 0.669 -0.255 0.00 0.00 +0.163 A ATOM 31 C LIG 1 -5.764 0.790 0.996 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -4.856 1.825 1.253 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -4.620 2.772 0.248 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -5.278 2.688 -0.986 0.00 0.00 +0.050 A BRANCH 29 36 ATOM 35 C LIG 1 -6.679 2.451 -3.429 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -6.865 1.476 -2.412 0.00 0.00 -0.491 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 O LIG 1 -7.247 -0.362 -0.482 0.00 0.00 -0.474 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.645 -1.619 -0.835 0.00 0.00 +0.278 C ATOM 39 C LIG 1 -5.587 -1.530 -1.941 0.00 0.00 +0.064 C BRANCH 38 40 ATOM 40 C LIG 1 -6.162 -2.475 0.347 0.00 0.00 +0.346 C ATOM 41 O LIG 1 -6.326 -2.264 1.539 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.545 -3.615 -0.037 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 -5.330 -4.067 0.807 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 11