REMARK Name = BDB023611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.596 1.115 0.054 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.423 1.712 0.547 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.205 1.109 0.270 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.137 1.519 0.694 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.028 0.607 0.162 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.360 -0.450 -0.596 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.356 2.463 1.427 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.085 -0.056 -0.478 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.215 -0.634 -1.003 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.137 -1.754 -1.730 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.459 -0.057 -0.746 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.796 -0.481 -2.071 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.194 -1.681 -2.692 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.586 -1.704 -4.035 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.577 -0.528 -4.780 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.076 -0.555 -6.425 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.171 0.668 -4.199 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.780 0.690 -2.857 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.992 1.692 0.305 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.783 0.600 1.004 0.00 0.00 +0.095 A ATOM 21 N LIG 1 6.047 0.279 0.531 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.480 -0.688 1.307 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.559 -1.011 2.261 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.717 -2.035 3.262 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.474 -0.201 2.090 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.863 3.065 2.531 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.108 3.054 1.025 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.540 1.915 -1.012 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.449 1.555 -0.950 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.670 -1.709 0.017 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.247 -1.945 1.353 0.00 0.00 +0.149 C ATOM 32 C LIG 1 0.101 -2.646 1.476 0.00 0.00 +0.191 C ATOM 33 O LIG 1 0.057 -3.446 2.668 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -1.303 -3.498 3.121 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -2.154 -2.982 1.984 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.455 0.627 0.448 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.319 1.042 -0.723 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.226 2.330 -1.146 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -4.978 2.699 -2.210 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.830 1.841 -2.886 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.923 0.525 -2.439 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -5.161 0.118 -1.343 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.587 2.302 -4.006 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.205 2.678 -4.913 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10