REMARK Name = BDB020313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.333 0.907 0.089 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -2.642 -0.440 -0.198 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.381 -1.194 0.867 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.825 -2.626 0.472 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -4.221 -2.731 -0.924 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -5.419 -3.309 -1.289 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -6.256 -3.699 -0.481 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -3.200 -2.276 -1.850 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -2.915 -0.797 -1.602 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -2.655 1.420 1.167 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.478 -1.367 2.116 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.644 -0.385 3.075 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -2.916 0.508 2.666 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -1.618 -2.240 2.211 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -1.706 -0.306 4.173 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -2.168 0.705 5.180 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -1.891 0.409 6.851 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.623 1.885 7.305 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -3.075 2.598 6.216 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -2.810 1.920 4.991 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.573 1.732 -0.990 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -0.311 1.066 -1.402 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -0.012 1.497 -2.277 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 0.812 1.117 -0.450 0.00 0.00 +0.054 C ATOM 25 C LIG 1 2.116 0.945 -1.253 0.00 0.00 +0.019 C ATOM 26 C LIG 1 3.350 0.912 -0.351 0.00 0.00 +0.010 C ATOM 27 C LIG 1 3.269 -0.164 0.758 0.00 0.00 -0.015 C ATOM 28 C LIG 1 4.499 -0.052 1.696 0.00 0.00 +0.091 C ATOM 29 N LIG 1 5.233 -1.318 1.560 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 4.899 -1.855 0.242 0.00 0.00 +0.085 C ATOM 31 C LIG 1 3.407 -1.583 0.172 0.00 0.00 +0.023 C ATOM 32 C LIG 1 1.953 0.011 1.536 0.00 0.00 +0.010 C ATOM 33 C LIG 1 0.718 0.032 0.631 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 6.674 -1.138 1.766 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 7.463 -2.430 1.706 0.00 0.00 -0.033 A ATOM 36 C LIG 1 7.175 -3.486 2.586 0.00 0.00 +0.005 A ATOM 37 C LIG 1 7.899 -4.678 2.526 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.922 -4.826 1.589 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.221 -3.783 0.713 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.497 -2.591 0.770 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 -1.430 3.217 -0.585 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -0.758 4.066 -1.669 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -0.646 5.540 -1.265 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -0.011 6.409 -2.362 0.00 0.00 +0.084 C BRANCH 44 46 ATOM 45 C LIG 1 1.516 5.553 -4.045 0.00 0.00 +0.104 C ATOM 46 N LIG 1 1.361 5.962 -2.647 0.00 0.00 -0.308 NA ATOM 47 C LIG 1 2.343 6.991 -2.305 0.00 0.00 +0.104 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 48 ATOM 48 O LIG 1 -5.569 -3.369 -2.671 0.00 0.00 -0.410 OA BRANCH 48 49 ATOM 49 C LIG 1 -6.707 -4.068 -3.084 0.00 0.00 +0.151 A ATOM 50 C LIG 1 -6.692 -5.461 -3.206 0.00 0.00 +0.083 A ATOM 51 CL LIG 1 -5.290 -6.389 -2.821 0.00 0.00 -0.080 Cl ATOM 52 C LIG 1 -7.827 -6.119 -3.679 0.00 0.00 +0.024 A ATOM 53 C LIG 1 -8.960 -5.386 -4.041 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -8.958 -3.992 -3.937 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -7.826 -3.327 -3.464 0.00 0.00 +0.048 A ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 15