REMARK Name = BDB004183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.013 2.227 2.929 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.603 2.263 1.453 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.089 2.301 1.204 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -0.495 0.921 0.912 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 0.982 0.967 0.511 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 1.899 1.449 1.634 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 3.297 1.289 1.283 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.742 2.020 0.744 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.940 0.076 1.427 0.00 0.00 +0.213 C ATOM 10 O LIG 1 3.415 -0.910 1.934 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 5.366 0.095 0.916 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 5.963 -1.310 0.891 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 7.404 -1.311 0.436 0.00 0.00 -0.045 A ATOM 14 C LIG 1 8.434 -1.490 1.370 0.00 0.00 +0.031 A ATOM 15 C LIG 1 9.760 -1.497 0.905 0.00 0.00 +0.071 A ATOM 16 C LIG 1 10.105 -1.348 -0.438 0.00 0.00 +0.042 A ATOM 17 C LIG 1 11.545 -1.429 -0.468 0.00 0.00 +0.158 A ATOM 18 N LIG 1 12.028 -1.531 0.781 0.00 0.00 -0.155 NA ATOM 19 C LIG 1 9.051 -1.129 -1.353 0.00 0.00 +0.014 A ATOM 20 N LIG 1 10.949 -1.632 1.565 0.00 0.00 -0.265 N ATOM 21 C LIG 1 11.123 -1.824 2.986 0.00 0.00 +0.173 C ATOM 22 C LIG 1 7.720 -1.124 -0.911 0.00 0.00 +0.004 A BRANCH 17 23 ATOM 23 N LIG 1 12.446 -1.349 -1.547 0.00 0.00 -0.238 N ATOM 24 C LIG 1 12.048 -1.560 -2.862 0.00 0.00 +0.314 C ATOM 25 O LIG 1 11.022 -2.117 -3.242 0.00 0.00 -0.252 OA ATOM 26 N LIG 1 12.931 -1.124 -3.829 0.00 0.00 -0.240 N ATOM 27 H LIG 1 12.664 -1.461 -4.746 0.00 0.00 +0.159 HD ATOM 28 C LIG 1 13.393 0.165 -3.933 0.00 0.00 +0.220 C ATOM 29 O LIG 1 13.612 0.647 -5.044 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 13.510 0.997 -2.674 0.00 0.00 +0.098 C ATOM 31 C LIG 1 14.266 0.325 -1.533 0.00 0.00 +0.029 C ATOM 32 C LIG 1 13.873 -1.129 -1.296 0.00 0.00 +0.117 C ENDBRANCH 17 23 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -2.589 0.994 3.730 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -3.167 -0.333 3.239 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -5.462 -0.355 2.296 0.00 0.00 +0.215 C ATOM 36 N LIG 1 -4.607 -0.390 3.384 0.00 0.00 -0.315 N ATOM 37 H LIG 1 -4.994 -0.339 4.316 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.061 -0.350 1.138 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -6.927 -0.405 2.710 0.00 0.00 +0.130 C BRANCH 39 47 ATOM 40 C LIG 1 -13.167 1.110 -1.892 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -11.775 0.978 -1.362 0.00 0.00 -0.008 A ATOM 42 C LIG 1 -11.030 -0.178 -1.173 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -11.557 -1.555 -1.456 0.00 0.00 +0.045 C ATOM 44 C LIG 1 -9.691 0.123 -0.678 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -8.591 -0.838 -0.528 0.00 0.00 +0.076 C ATOM 46 N LIG 1 -7.831 -0.892 0.505 0.00 0.00 -0.271 NA ATOM 47 C LIG 1 -7.928 0.031 1.630 0.00 0.00 +0.183 C ATOM 48 C LIG 1 -7.737 1.462 1.241 0.00 0.00 +0.163 A ATOM 49 N LIG 1 -8.543 2.099 0.310 0.00 0.00 -0.275 N ATOM 50 C LIG 1 -8.113 3.421 0.346 0.00 0.00 +0.135 A ATOM 51 C LIG 1 -8.556 4.518 -0.546 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -7.174 3.557 1.260 0.00 0.00 -0.134 NA ATOM 53 N LIG 1 -6.946 2.339 1.823 0.00 0.00 -0.132 NA ATOM 54 C LIG 1 -9.585 1.472 -0.386 0.00 0.00 +0.097 A ATOM 55 S LIG 1 -10.928 2.372 -0.874 0.00 0.00 -0.075 S BRANCH 45 56 ATOM 56 C LIG 1 -8.312 -1.792 -1.646 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -7.800 -3.062 -1.346 0.00 0.00 +0.011 A ATOM 58 C LIG 1 -7.516 -3.967 -2.371 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -7.732 -3.600 -3.698 0.00 0.00 +0.041 A ATOM 60 CL LIG 1 -7.385 -4.715 -4.962 0.00 0.00 -0.084 Cl ATOM 61 C LIG 1 -8.220 -2.331 -4.010 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -8.503 -1.423 -2.986 0.00 0.00 +0.011 A ENDBRANCH 45 56 ENDBRANCH 39 47 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16