REMARK Name = BDB023514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.090 0.336 -0.374 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.096 1.509 0.480 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.442 1.331 1.742 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.380 2.070 2.705 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.076 0.009 1.760 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.768 -0.611 2.788 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.270 -1.909 2.578 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.030 -2.525 1.323 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.325 -1.868 0.311 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.109 -2.489 -0.854 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.849 -0.597 0.531 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.921 0.650 -1.631 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.113 1.400 -1.547 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.871 1.683 -2.686 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.454 1.213 -3.928 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.378 1.572 -5.333 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.294 0.454 -4.039 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.536 0.169 -2.899 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 3.053 -2.642 3.667 0.00 0.00 +0.085 C ATOM 20 C LIG 1 2.298 -3.892 4.136 0.00 0.00 +0.046 C ATOM 21 C LIG 1 4.463 -3.009 3.186 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 3.203 -1.787 4.805 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 3.730 -2.264 5.470 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 -1.198 -0.146 -0.767 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.016 -0.731 0.246 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -3.429 -0.972 -0.272 0.00 0.00 +0.020 C ATOM 27 C LIG 1 -3.592 -1.647 -1.624 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -3.915 -0.186 -1.484 0.00 0.00 +0.012 C BRANCH 26 30 ATOM 29 C LIG 1 -4.136 -2.620 1.528 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -4.432 -1.293 0.838 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 O LIG 1 -5.758 -1.353 0.312 0.00 0.00 -0.391 OA ATOM 32 H LIG 1 -6.362 -1.502 1.058 0.00 0.00 +0.210 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.971 2.626 0.150 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -0.497 3.475 -1.009 0.00 0.00 +0.059 A ATOM 35 N LIG 1 0.558 4.301 -0.787 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 1.008 5.040 -1.830 0.00 0.00 +0.130 A ATOM 37 C LIG 1 0.453 5.000 -3.098 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -0.634 4.155 -3.310 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -1.119 3.384 -2.255 0.00 0.00 +0.026 A BRANCH 37 40 ATOM 40 C LIG 1 0.987 5.806 -4.150 0.00 0.00 +0.101 C ATOM 41 N LIG 1 1.414 6.463 -5.005 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11