REMARK Name = BDB054448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.334 1.223 0.323 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.251 2.018 -0.068 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.729 2.419 0.854 0.00 0.00 -0.040 A ATOM 4 C LIG 1 -0.605 2.008 2.186 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.471 1.215 2.582 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.439 0.823 1.654 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.205 0.923 -0.688 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.342 0.106 -0.398 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.504 0.955 0.115 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.708 0.261 3.180 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.116 -0.139 1.822 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.653 0.123 0.550 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.436 -0.539 -0.368 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.340 -1.166 0.363 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.197 -0.967 1.712 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.440 -2.026 -0.066 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.616 -2.297 -1.433 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.660 -3.114 -1.873 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.544 -3.671 -0.951 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.387 -3.409 0.408 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.341 -2.592 0.848 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.897 3.271 0.409 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 -3.228 2.538 0.431 0.00 0.00 -0.038 C ATOM 24 C LIG 1 -3.284 1.379 -0.547 0.00 0.00 +0.142 C ATOM 25 N LIG 1 -4.627 0.850 -0.720 0.00 0.00 -0.263 N ATOM 26 C LIG 1 -4.849 0.045 -1.827 0.00 0.00 +0.403 C ATOM 27 O LIG 1 -4.039 -0.108 -2.735 0.00 0.00 -0.226 OA ATOM 28 C LIG 1 -5.471 0.794 0.464 0.00 0.00 +0.116 C ATOM 29 C LIG 1 -5.616 2.175 1.089 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -4.299 2.897 1.177 0.00 0.00 +0.039 C BRANCH 30 31 ATOM 31 C LIG 1 -4.329 4.035 2.116 0.00 0.00 +0.333 C ATOM 32 O LIG 1 -5.231 4.847 2.211 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.291 4.038 2.965 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 -3.466 4.811 3.541 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 26 35 ATOM 35 O LIG 1 -6.068 -0.557 -1.801 0.00 0.00 -0.450 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.342 -1.403 -2.927 0.00 0.00 +0.236 C BRANCH 36 37 ATOM 37 C LIG 1 -7.735 -2.022 -2.759 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -7.807 -2.903 -1.510 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -8.114 -2.827 -4.000 0.00 0.00 +0.010 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12