REMARK Name = BDB061653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.587 0.655 -1.543 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -1.092 -0.339 -2.511 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.054 0.003 -3.470 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.193 -1.341 -2.300 0.00 0.00 +0.237 C ATOM 5 O LIG 1 0.452 -1.777 -3.259 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 0.026 -1.918 -0.893 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -0.418 -3.388 -0.875 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -1.785 -3.498 -0.423 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -1.957 -3.412 0.917 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -1.094 -3.289 1.768 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -3.396 -3.465 1.215 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -4.223 -2.336 1.063 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -5.585 -2.469 1.382 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.096 -3.681 1.855 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.257 -4.781 2.020 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.705 -1.010 0.558 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -3.981 -0.844 -1.232 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -3.904 -4.676 1.703 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.121 0.744 -1.549 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -0.944 2.833 0.400 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -0.962 3.060 -1.039 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -1.039 2.034 -1.981 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.769 2.227 -3.173 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -0.364 4.312 -1.477 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 1.458 -1.767 -0.625 0.00 0.00 -0.300 N ATOM 26 H LIG 1 2.072 -2.167 -1.329 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.909 -0.613 -0.008 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.141 0.210 0.491 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.447 -0.488 0.054 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.846 0.861 0.438 0.00 0.00 -0.285 N ATOM 31 C LIG 1 3.799 1.883 -0.497 0.00 0.00 +0.269 C ATOM 32 O LIG 1 3.419 1.645 -1.647 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 4.255 0.914 1.834 0.00 0.00 +0.109 C ATOM 34 C LIG 1 3.948 -0.472 2.388 0.00 0.00 +0.021 C ATOM 35 C LIG 1 4.020 -1.373 1.159 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.204 3.251 -0.136 0.00 0.00 +0.168 A ATOM 37 N LIG 1 4.715 3.618 1.053 0.00 0.00 -0.074 NA ATOM 38 O LIG 1 4.965 4.973 0.970 0.00 0.00 -0.362 OA ATOM 39 C LIG 1 4.616 5.424 -0.257 0.00 0.00 +0.231 A ATOM 40 C LIG 1 4.130 4.383 -0.998 0.00 0.00 +0.077 A ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 4