REMARK Name = BDB054254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 -2.562 0.521 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.367 -2.965 1.704 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.684 -3.874 1.570 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.653 -2.462 -0.678 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 2.607 -1.405 -0.349 0.00 0.00 -0.309 N ATOM 6 H LIG 1 3.189 -1.550 0.475 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 2.680 -0.205 -1.011 0.00 0.00 +0.227 C ATOM 8 O LIG 1 2.091 -0.006 -2.071 0.00 0.00 -0.275 OA BRANCH 7 9 ATOM 9 C LIG 1 3.419 0.907 -0.275 0.00 0.00 +0.184 C BRANCH 9 10 ATOM 10 C LIG 1 4.678 0.491 0.477 0.00 0.00 +0.185 C ATOM 11 O LIG 1 5.027 -0.691 0.578 0.00 0.00 -0.293 OA BRANCH 10 12 ATOM 12 C LIG 1 5.430 1.561 1.258 0.00 0.00 +0.304 C BRANCH 12 13 ATOM 13 O LIG 1 6.330 2.250 0.410 0.00 0.00 -0.484 OA BRANCH 13 14 ATOM 14 C LIG 1 6.915 3.372 0.936 0.00 0.00 +0.121 A ATOM 15 C LIG 1 7.555 4.194 0.005 0.00 0.00 +0.045 A ATOM 16 C LIG 1 8.176 5.377 0.411 0.00 0.00 +0.004 A ATOM 17 C LIG 1 8.164 5.743 1.755 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.541 4.921 2.691 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.920 3.736 2.284 0.00 0.00 +0.045 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 20 ATOM 20 C LIG 1 3.606 2.098 -1.215 0.00 0.00 +0.242 C BRANCH 20 21 ATOM 21 O LIG 1 3.693 3.302 -0.442 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 4.094 3.971 -1.034 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.792 1.918 -2.160 0.00 0.00 +0.335 C ATOM 24 O LIG 1 5.327 0.879 -2.502 0.00 0.00 -0.248 OA BRANCH 23 25 ATOM 25 O LIG 1 5.222 3.108 -2.645 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 5.957 2.850 -3.242 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 9 20 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 27 ATOM 27 C LIG 1 2.389 -3.793 -0.953 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 3.157 -3.921 -2.288 0.00 0.00 -0.015 C ATOM 29 C LIG 1 2.274 -3.650 -3.506 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.429 -3.078 -2.348 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 4 27 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 C LIG 1 -0.517 -3.528 0.276 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -1.881 -3.105 0.887 0.00 0.00 +0.080 C BRANCH 32 35 ATOM 33 N LIG 1 -3.687 -1.477 0.534 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -4.178 -1.941 1.291 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -2.428 -1.867 0.157 0.00 0.00 +0.217 C ATOM 36 O LIG 1 -1.806 -1.299 -0.736 0.00 0.00 -0.275 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.356 -0.274 -0.005 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 -5.332 0.184 1.119 0.00 0.00 +0.241 C ATOM 39 N LIG 1 -5.902 1.455 1.134 0.00 0.00 -0.258 N ATOM 40 C LIG 1 -7.066 1.655 1.991 0.00 0.00 +0.140 C ATOM 41 O LIG 1 -5.674 -0.670 1.960 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 -5.324 2.609 0.528 0.00 0.00 +0.127 A ATOM 43 N LIG 1 -4.040 2.555 0.131 0.00 0.00 -0.240 NA ATOM 44 C LIG 1 -3.473 3.648 -0.428 0.00 0.00 +0.113 A ATOM 45 C LIG 1 -4.140 4.839 -0.620 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -5.460 4.909 -0.206 0.00 0.00 +0.005 A ATOM 47 C LIG 1 -6.056 3.790 0.378 0.00 0.00 +0.044 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C LIG 1 -5.025 -0.622 -1.365 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -5.464 0.604 -2.164 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 -7.530 -1.234 -0.927 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -6.130 -1.703 -1.296 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 37 48 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 52 ATOM 52 C LIG 1 -1.981 -3.010 2.436 0.00 0.00 -0.005 C ATOM 53 C LIG 1 -1.452 -4.264 3.138 0.00 0.00 +0.008 C ATOM 54 C LIG 1 -1.372 -1.752 3.061 0.00 0.00 +0.008 C ENDBRANCH 32 52 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 23