REMARK Name = BDB045706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.228 0.455 2.807 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.713 -0.836 2.714 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.076 -1.158 3.194 0.00 0.00 +0.164 C ATOM 4 C LIG 1 2.107 -2.692 3.299 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.657 -3.060 3.543 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.098 -2.048 2.680 0.00 0.00 +0.140 C ATOM 7 O LIG 1 0.949 1.343 3.284 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.234 -0.666 2.290 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.192 0.670 1.973 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.448 1.237 2.378 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.180 -1.387 1.975 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.204 1.329 1.188 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.910 1.242 -0.286 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.591 0.318 -1.090 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.349 0.259 -2.466 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.414 1.113 -3.063 0.00 0.00 -0.010 A ATOM 17 C LIG 1 2.711 2.015 -2.254 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.954 2.078 -0.878 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 3.197 1.069 -4.510 0.00 0.00 +0.042 A ATOM 20 C LIG 1 2.768 0.038 -5.337 0.00 0.00 +0.053 A ATOM 21 C LIG 1 2.351 -1.335 -4.942 0.00 0.00 +0.067 C ATOM 22 N LIG 1 2.709 0.356 -6.688 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 3.101 1.597 -6.869 0.00 0.00 +0.156 A ATOM 24 S LIG 1 3.541 2.463 -5.463 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.323 -2.872 4.916 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.865 -3.487 5.442 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.218 0.820 2.359 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -2.060 0.726 0.013 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -1.628 0.091 1.157 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.820 -0.897 1.236 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -2.131 1.949 -0.103 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -2.447 -0.234 -1.136 0.00 0.00 +0.164 C BRANCH 32 35 ATOM 33 C LIG 1 -6.098 0.628 -1.649 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -4.902 -0.128 -1.139 0.00 0.00 +0.211 C ATOM 35 N LIG 1 -3.702 0.281 -1.683 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -3.666 1.239 -2.017 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -5.000 -1.053 -0.338 0.00 0.00 -0.276 OA ENDBRANCH 32 35 BRANCH 32 38 ATOM 38 C LIG 1 -1.329 -0.391 -2.210 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -1.784 -1.433 -3.254 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -1.013 0.925 -2.943 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -0.032 -0.912 -1.557 0.00 0.00 +0.013 C ENDBRANCH 32 38 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 42 ATOM 42 C LIG 1 -2.313 0.864 3.490 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -1.728 0.622 4.896 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -2.947 2.276 3.495 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -3.466 -0.139 3.275 0.00 0.00 +0.013 C ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 11