REMARK Name = BDB061669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.155 -0.897 -0.467 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -2.097 -1.909 -0.301 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.385 -2.860 -0.527 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.756 -1.730 -0.483 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -0.050 -2.719 -0.708 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -0.128 -0.333 -0.318 0.00 0.00 +0.197 C ATOM 7 C LIG 1 0.121 -0.043 1.162 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -1.132 0.081 1.864 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -1.078 0.821 2.997 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -0.135 1.482 3.393 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -2.312 0.615 3.786 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -3.611 0.879 3.309 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -4.688 0.671 4.196 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.484 0.198 5.494 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.195 -0.058 5.948 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.889 1.459 1.942 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -5.120 0.519 0.966 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -2.111 0.158 5.101 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -4.192 -1.029 0.657 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -4.720 -0.525 -3.974 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -4.184 -0.165 -2.670 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -3.819 -1.212 -1.828 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -4.034 -2.393 -2.127 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -3.615 1.171 -2.575 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 1.118 -0.357 -1.087 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.701 -1.175 -0.925 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.142 0.114 -2.384 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.228 0.784 -2.861 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.388 -0.278 -3.210 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.377 -1.074 -2.464 0.00 0.00 -0.285 N ATOM 31 C LIG 1 4.292 -0.659 -1.505 0.00 0.00 +0.256 C ATOM 32 O LIG 1 4.975 -1.498 -0.912 0.00 0.00 -0.269 OA ATOM 33 C LIG 1 3.349 -2.469 -2.884 0.00 0.00 +0.109 C ATOM 34 C LIG 1 2.117 -2.595 -3.764 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.976 -1.202 -4.362 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.346 0.736 -1.105 0.00 0.00 +0.096 A ATOM 37 C LIG 1 4.279 1.210 0.198 0.00 0.00 +0.067 A ATOM 38 C LIG 1 4.374 2.636 0.226 0.00 0.00 +0.033 A ATOM 39 C LIG 1 4.606 3.179 -1.018 0.00 0.00 +0.048 A ATOM 40 S LIG 1 4.723 1.976 -2.220 0.00 0.00 -0.090 S BRANCH 37 41 ATOM 41 N LIG 1 4.105 0.377 1.321 0.00 0.00 -0.220 N ATOM 42 H LIG 1 4.149 -0.635 1.161 0.00 0.00 +0.173 HD BRANCH 41 43 ATOM 43 S LIG 1 4.548 0.756 2.897 0.00 0.00 +0.040 S ATOM 44 O LIG 1 4.027 2.055 3.258 0.00 0.00 -0.155 OA ATOM 45 O LIG 1 4.251 -0.421 3.685 0.00 0.00 -0.155 OA ATOM 46 C LIG 1 6.320 0.876 2.759 0.00 0.00 +0.218 C ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 6