REMARK Name = BDB064726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.738 -2.234 -1.449 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 6.533 -6.002 -0.147 0.00 0.00 +0.090 A ATOM 3 N LIG 1 5.544 -5.131 -0.591 0.00 0.00 -0.312 N ATOM 4 C LIG 1 5.822 -3.844 -0.109 0.00 0.00 +0.062 A ATOM 5 C LIG 1 4.856 -2.816 -0.381 0.00 0.00 +0.072 A ATOM 6 C LIG 1 3.757 -3.084 -1.120 0.00 0.00 +0.124 A ATOM 7 C LIG 1 3.542 -4.418 -1.651 0.00 0.00 +0.064 A ATOM 8 C LIG 1 7.023 -3.881 0.584 0.00 0.00 +0.063 A ATOM 9 C LIG 1 4.415 -5.397 -1.371 0.00 0.00 +0.095 A ATOM 10 C LIG 1 7.431 -5.244 0.588 0.00 0.00 +0.044 A BRANCH 8 11 ATOM 11 C LIG 1 7.744 -2.790 1.245 0.00 0.00 +0.250 C ATOM 12 N LIG 1 7.659 -1.583 0.586 0.00 0.00 -0.279 N ATOM 13 H LIG 1 7.212 -1.591 -0.325 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 8.397 -3.006 2.260 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 8.220 -0.344 0.965 0.00 0.00 +0.070 A ATOM 16 C LIG 1 8.051 0.728 0.075 0.00 0.00 +0.152 A ATOM 17 F LIG 1 7.367 0.495 -1.061 0.00 0.00 -0.203 F ATOM 18 C LIG 1 8.579 1.999 0.334 0.00 0.00 +0.022 A ATOM 19 C LIG 1 9.277 2.188 1.535 0.00 0.00 +0.017 A ATOM 20 C LIG 1 9.447 1.135 2.451 0.00 0.00 -0.020 A ATOM 21 C LIG 1 8.917 -0.130 2.154 0.00 0.00 +0.032 A BRANCH 18 22 ATOM 22 C LIG 1 8.411 3.091 -0.614 0.00 0.00 +0.022 A ATOM 23 C LIG 1 9.262 4.171 -0.746 0.00 0.00 +0.116 A ATOM 24 N LIG 1 8.754 4.945 -1.750 0.00 0.00 -0.274 N ATOM 25 C LIG 1 9.306 6.176 -2.262 0.00 0.00 +0.172 C ATOM 26 N LIG 1 7.632 4.447 -2.293 0.00 0.00 -0.179 NA ATOM 27 C LIG 1 7.430 3.316 -1.610 0.00 0.00 +0.143 A ENDBRANCH 18 22 BRANCH 20 28 ATOM 28 C LIG 1 10.212 1.364 3.729 0.00 0.00 +0.191 C BRANCH 28 29 ATOM 29 O LIG 1 9.636 2.437 4.462 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 8.669 2.348 4.389 0.00 0.00 +0.210 HD ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 12 15 ENDBRANCH 8 11 BRANCH 2 32 ATOM 31 C LIG 1 7.653 -8.228 0.307 0.00 0.00 +0.093 C ATOM 32 C LIG 1 6.585 -7.436 -0.412 0.00 0.00 +0.177 C ATOM 33 O LIG 1 5.821 -8.020 -1.179 0.00 0.00 -0.291 OA ENDBRANCH 2 32 ENDBRANCH 1 6 BRANCH 1 34 ATOM 34 C LIG 1 2.737 -0.881 -0.994 0.00 0.00 +0.229 C BRANCH 34 35 ATOM 35 C LIG 1 2.214 -0.783 0.440 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 1.886 0.646 0.879 0.00 0.00 +0.003 C BRANCH 36 37 ATOM 37 C LIG 1 0.730 1.319 0.129 0.00 0.00 +0.001 C BRANCH 37 38 ATOM 38 C LIG 1 -0.584 0.540 0.215 0.00 0.00 +0.009 C BRANCH 38 39 ATOM 39 C LIG 1 -1.722 1.264 -0.506 0.00 0.00 +0.096 C BRANCH 39 40 ATOM 40 C LIG 1 -3.003 0.449 -0.492 0.00 0.00 +0.213 C ATOM 41 N LIG 1 -3.978 0.968 -1.315 0.00 0.00 -0.315 N ATOM 42 H LIG 1 -3.696 1.645 -2.011 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -3.156 -0.560 0.188 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 -5.232 0.270 -1.536 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 C LIG 1 -6.172 0.297 -0.331 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 -6.606 1.719 0.029 0.00 0.00 +0.037 C BRANCH 46 47 ATOM 47 C LIG 1 -7.623 1.739 1.140 0.00 0.00 -0.034 A ATOM 48 C LIG 1 -8.975 1.497 0.928 0.00 0.00 +0.053 A ATOM 49 C LIG 1 -9.732 1.184 -0.291 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -11.038 1.008 0.084 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.211 1.244 1.418 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.237 1.248 2.070 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -9.254 1.089 -1.408 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.889 1.526 1.969 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -9.522 1.794 3.275 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.169 2.027 3.520 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -7.230 1.996 2.468 0.00 0.00 +0.004 A BRANCH 50 58 ATOM 58 C LIG 1 -12.115 0.804 -0.874 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -12.824 2.138 -1.126 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.302 3.238 -0.948 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.095 2.048 -1.649 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -14.563 2.928 -1.824 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -14.855 0.919 -1.830 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -16.005 0.992 -2.253 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -14.183 -0.403 -1.543 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -13.126 -0.262 -0.458 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 19