REMARK Name = BDB063130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 1.403 -0.341 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.077 1.235 -1.694 0.00 0.00 +0.126 A ATOM 3 N LIG 1 1.014 0.773 -2.559 0.00 0.00 -0.239 NA ATOM 4 C LIG 1 2.252 0.494 -2.080 0.00 0.00 +0.125 A ATOM 5 C LIG 1 2.554 0.673 -0.733 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.574 1.139 0.147 0.00 0.00 +0.018 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.785 -0.702 0.888 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -4.564 -0.058 0.921 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -4.439 1.397 1.027 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -3.033 1.847 1.436 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -1.984 1.268 0.590 0.00 0.00 -0.294 N ATOM 12 C LIG 1 -0.750 1.912 0.556 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -0.485 2.894 1.246 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -2.231 -0.086 0.066 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -3.330 -0.834 0.833 0.00 0.00 +0.130 C ATOM 16 O LIG 1 -5.905 -1.918 0.824 0.00 0.00 -0.226 OA BRANCH 7 17 ATOM 17 O LIG 1 -6.819 0.176 0.926 0.00 0.00 -0.445 OA BRANCH 17 19 ATOM 18 C LIG 1 -8.511 -1.014 -0.413 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.194 -0.285 0.898 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -9.035 1.000 0.959 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -8.522 -1.141 2.126 0.00 0.00 +0.055 C ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 N LIG 1 3.147 0.031 -3.024 0.00 0.00 -0.268 N ATOM 23 H LIG 1 2.747 -0.045 -3.946 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 4.483 -0.325 -3.009 0.00 0.00 +0.221 A ATOM 25 N LIG 1 5.221 -0.241 -1.893 0.00 0.00 -0.214 NA ATOM 26 C LIG 1 6.521 -0.609 -1.947 0.00 0.00 +0.076 A ATOM 27 C LIG 1 7.098 -1.055 -3.118 0.00 0.00 +0.048 A ATOM 28 C LIG 1 6.274 -1.105 -4.212 0.00 0.00 +0.116 A ATOM 29 N LIG 1 4.978 -0.750 -4.182 0.00 0.00 -0.223 NA BRANCH 26 30 ATOM 30 C LIG 1 7.270 -0.486 -0.679 0.00 0.00 +0.003 A ATOM 31 C LIG 1 8.286 -1.396 -0.328 0.00 0.00 +0.039 A ATOM 32 C LIG 1 8.996 -1.267 0.885 0.00 0.00 +0.079 A ATOM 33 C LIG 1 8.673 -0.218 1.747 0.00 0.00 +0.039 A ATOM 34 S LIG 1 9.686 -0.301 3.138 0.00 0.00 -0.075 S ATOM 35 C LIG 1 10.445 -1.691 2.490 0.00 0.00 +0.157 A ATOM 36 C LIG 1 7.665 0.704 1.438 0.00 0.00 +0.018 A ATOM 37 N LIG 1 10.012 -2.103 1.320 0.00 0.00 -0.247 NA ATOM 38 C LIG 1 6.979 0.550 0.225 0.00 0.00 +0.011 A ENDBRANCH 26 30 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 6