REMARK Name = BDB052953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.000 -1.323 0.539 0.00 0.00 +0.237 C ATOM 2 C LIG 1 4.258 -1.849 1.751 0.00 0.00 -0.001 A ATOM 3 C LIG 1 2.943 -2.323 1.600 0.00 0.00 +0.013 A ATOM 4 C LIG 1 2.196 -2.751 2.705 0.00 0.00 -0.022 A ATOM 5 C LIG 1 2.786 -2.725 3.975 0.00 0.00 +0.006 A ATOM 6 C LIG 1 4.102 -2.295 4.135 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.781 -3.231 2.533 0.00 0.00 +0.195 C ATOM 8 O LIG 1 -0.101 -2.386 3.273 0.00 0.00 -0.373 OA ATOM 9 C LIG 1 -1.128 -1.798 2.471 0.00 0.00 +0.185 C ATOM 10 C LIG 1 -0.647 -0.516 1.747 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -0.343 0.547 2.723 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -0.850 0.521 3.602 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.681 1.456 2.762 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.827 2.186 3.737 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.635 1.566 1.646 0.00 0.00 +0.039 A ATOM 16 C LIG 1 1.221 2.034 0.397 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.144 2.173 -0.643 0.00 0.00 +0.052 A ATOM 18 C LIG 1 3.479 1.823 -0.438 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.889 1.404 0.831 0.00 0.00 +0.039 A ATOM 20 C LIG 1 5.314 1.117 1.061 0.00 0.00 +0.246 C ATOM 21 O LIG 1 6.057 2.019 1.429 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 2.981 1.289 1.885 0.00 0.00 +0.026 A ATOM 23 C LIG 1 4.836 -1.867 3.030 0.00 0.00 +0.008 A ATOM 24 N LIG 1 5.776 -0.149 0.837 0.00 0.00 -0.282 N ATOM 25 H LIG 1 6.737 -0.308 1.100 0.00 0.00 +0.152 HD ENDROOT BRANCH 17 26 ATOM 26 N LIG 1 1.623 2.573 -1.924 0.00 0.00 -0.211 N ATOM 27 C LIG 1 1.383 1.448 -2.863 0.00 0.00 +0.157 C BRANCH 26 28 ATOM 28 S LIG 1 2.336 3.939 -2.672 0.00 0.00 +0.042 S ATOM 29 O LIG 1 1.552 4.248 -3.852 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 3.764 3.729 -2.781 0.00 0.00 -0.155 OA ATOM 31 C LIG 1 2.022 5.219 -1.471 0.00 0.00 +0.218 C ENDBRANCH 26 28 ENDBRANCH 17 26 BRANCH 1 32 ATOM 32 O LIG 1 5.908 -2.327 0.121 0.00 0.00 -0.352 OA BRANCH 32 33 ATOM 33 C LIG 1 6.288 -2.268 -1.254 0.00 0.00 +0.190 C BRANCH 33 34 ATOM 34 C LIG 1 5.130 -2.357 -2.259 0.00 0.00 +0.187 C BRANCH 34 36 ATOM 35 C LIG 1 4.497 -4.617 -1.852 0.00 0.00 +0.194 C ATOM 36 O LIG 1 4.090 -3.255 -1.865 0.00 0.00 -0.381 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 10 37 ATOM 37 C LIG 1 -1.699 -0.046 0.701 0.00 0.00 +0.138 C BRANCH 37 38 ATOM 38 O LIG 1 -1.775 -1.045 -0.320 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -2.257 -0.664 -1.087 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -3.096 0.215 1.307 0.00 0.00 +0.046 C BRANCH 40 41 ATOM 41 C LIG 1 -4.057 1.060 0.432 0.00 0.00 +0.080 C BRANCH 41 42 ATOM 42 C LIG 1 -4.444 0.225 -0.785 0.00 0.00 +0.216 C ATOM 43 N LIG 1 -5.566 -0.550 -0.609 0.00 0.00 -0.315 N ATOM 44 H LIG 1 -6.097 -0.473 0.249 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -3.743 0.189 -1.793 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 -6.068 -1.442 -1.637 0.00 0.00 +0.107 C BRANCH 46 47 ATOM 47 C LIG 1 -7.330 -0.892 -2.320 0.00 0.00 -0.000 C ATOM 48 C LIG 1 -7.930 -1.956 -3.240 0.00 0.00 +0.009 C ATOM 49 C LIG 1 -7.041 0.382 -3.117 0.00 0.00 +0.009 C ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 50 ATOM 50 C LIG 1 -3.516 2.453 0.008 0.00 0.00 -0.005 C ATOM 51 C LIG 1 -3.004 3.270 1.199 0.00 0.00 +0.008 C ATOM 52 C LIG 1 -4.607 3.263 -0.709 0.00 0.00 +0.008 C ENDBRANCH 41 50 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 10 37 TORSDOF 14