REMARK Name = BDB054324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.680 -2.426 3.308 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.707 -1.429 3.408 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.659 -1.762 3.451 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -1.032 -3.111 3.420 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.064 -4.108 3.320 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.286 -3.764 3.259 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.031 -2.228 3.243 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.503 -0.881 3.350 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 5.026 -0.884 3.229 0.00 0.00 +0.100 C BRANCH 9 14 ATOM 10 C LIG 1 6.112 -0.537 -0.135 0.00 0.00 +0.228 A ATOM 11 O LIG 1 6.068 -1.908 -0.147 0.00 0.00 -0.440 OA ATOM 12 C LIG 1 5.660 -2.246 1.112 0.00 0.00 +0.126 A ATOM 13 C LIG 1 5.501 -3.681 1.404 0.00 0.00 +0.088 C ATOM 14 C LIG 1 5.475 -1.080 1.824 0.00 0.00 +0.086 A ATOM 15 N LIG 1 5.761 0.000 1.018 0.00 0.00 -0.214 NA BRANCH 10 19 ATOM 16 C LIG 1 7.300 1.460 -3.737 0.00 0.00 +0.120 A ATOM 17 C LIG 1 7.264 0.065 -3.688 0.00 0.00 +0.046 A ATOM 18 C LIG 1 6.879 -0.600 -2.518 0.00 0.00 +0.017 A ATOM 19 C LIG 1 6.522 0.122 -1.372 0.00 0.00 +0.037 A ATOM 20 C LIG 1 6.563 1.523 -1.431 0.00 0.00 +0.017 A ATOM 21 C LIG 1 6.948 2.188 -2.602 0.00 0.00 +0.046 A BRANCH 16 23 ATOM 22 C LIG 1 7.736 3.398 -5.043 0.00 0.00 +0.277 C ATOM 23 O LIG 1 7.692 1.980 -4.939 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 10 19 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 -1.709 -0.677 3.521 0.00 0.00 +0.050 C BRANCH 24 25 ATOM 25 C LIG 1 -1.768 0.070 2.196 0.00 0.00 +0.111 C ATOM 26 C LIG 1 -2.393 -0.576 0.918 0.00 0.00 +0.202 C ATOM 27 N LIG 1 -3.317 0.566 0.905 0.00 0.00 -0.257 N ATOM 28 C LIG 1 -2.912 1.093 2.086 0.00 0.00 +0.226 C ATOM 29 O LIG 1 -3.279 2.030 2.756 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.322 0.918 0.009 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.542 0.168 -1.147 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -5.551 0.523 -2.055 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.370 1.640 -1.839 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -6.133 2.388 -0.672 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.126 2.034 0.236 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 -7.490 2.055 -2.809 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -7.630 1.126 -4.035 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -7.214 3.477 -3.343 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -8.847 2.044 -2.071 0.00 0.00 +0.015 C ENDBRANCH 33 36 ENDBRANCH 27 30 BRANCH 26 40 ATOM 40 C LIG 1 -3.072 -1.985 1.043 0.00 0.00 +0.327 C ATOM 41 O LIG 1 -4.007 -2.280 1.781 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.530 -2.938 0.231 0.00 0.00 -0.479 OA ATOM 43 H LIG 1 -1.744 -2.648 -0.271 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 26 40 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12