REMARK Name = BDB033335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.230 1.486 -0.391 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.037 0.626 0.783 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.175 -0.612 0.492 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.792 -0.309 -0.653 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.907 -1.345 -0.861 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.847 -0.455 -0.217 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.935 0.665 -0.298 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.023 0.030 -1.940 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.312 0.727 -1.634 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.478 -0.842 0.997 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.605 -1.662 0.970 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.067 -2.094 2.197 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.536 -1.732 3.380 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.497 -0.893 3.295 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.928 -0.444 2.167 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.256 -2.137 -0.139 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.598 -1.235 -1.121 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.444 -0.132 -0.935 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.692 0.746 -1.997 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.179 0.460 -3.255 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.436 1.287 -4.276 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.414 -0.679 -3.475 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.129 -1.532 -2.408 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.011 0.235 0.368 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -8.248 -0.274 0.801 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.348 1.054 1.004 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.793 0.265 2.075 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.086 1.767 2.007 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.935 -0.093 3.290 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -9.162 -1.163 0.035 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.568 -2.516 -0.348 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.821 -0.469 -1.156 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.312 2.472 -0.217 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.499 1.508 -0.779 0.00 0.00 +0.103 C ATOM 35 C LIG 1 5.383 0.875 -1.638 0.00 0.00 +0.180 C ATOM 36 O LIG 1 4.146 1.598 -1.588 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.774 1.957 -0.254 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.740 3.046 0.238 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.133 2.940 -0.389 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 6.735 0.735 0.466 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.919 0.574 1.056 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 7.610 -0.685 0.360 0.00 0.00 +0.097 S ATOM 43 O LIG 1 7.738 -1.068 -1.023 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 7.039 -1.568 1.348 0.00 0.00 -0.141 OA BRANCH 42 47 ATOM 45 C LIG 1 11.411 -0.804 0.740 0.00 0.00 +0.135 C ATOM 46 C LIG 1 10.051 -1.233 1.313 0.00 0.00 +0.142 C ATOM 47 N LIG 1 9.086 -0.155 0.937 0.00 0.00 -0.164 NA ATOM 48 C LIG 1 9.827 0.852 0.148 0.00 0.00 +0.113 C ATOM 49 C LIG 1 11.264 0.704 0.624 0.00 0.00 +0.050 C BRANCH 45 51 ATOM 50 C LIG 1 12.087 -2.670 -0.580 0.00 0.00 +0.194 C ATOM 51 O LIG 1 11.644 -1.319 -0.576 0.00 0.00 -0.378 OA ENDBRANCH 45 51 ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 12