REMARK Name = BDB048582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.724 0.174 -0.610 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.232 1.227 -1.378 0.00 0.00 +0.037 A ATOM 3 C LIG 1 1.193 0.987 -2.278 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.568 2.114 -2.990 0.00 0.00 +0.245 C ATOM 5 N LIG 1 -0.293 2.928 -2.295 0.00 0.00 -0.305 N ATOM 6 H LIG 1 -0.699 3.659 -2.865 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -0.890 2.675 -0.982 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -2.001 1.609 -1.079 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -2.395 1.036 0.290 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -3.107 -0.293 0.153 0.00 0.00 -0.047 A ATOM 11 C LIG 1 -2.575 -1.452 0.750 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.195 -2.699 0.599 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -2.694 -3.958 1.281 0.00 0.00 +0.059 C ATOM 14 C LIG 1 -1.227 -4.459 1.081 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -0.681 -4.226 -0.359 0.00 0.00 +0.182 C ATOM 16 O LIG 1 -0.074 -2.942 -0.471 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 0.511 -2.715 -1.749 0.00 0.00 +0.195 C ATOM 18 C LIG 1 1.155 -1.356 -1.684 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -0.287 -3.857 2.142 0.00 0.00 +0.030 C ATOM 20 C LIG 1 -4.385 -2.761 -0.147 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -4.932 -1.618 -0.728 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.299 -0.388 -0.574 0.00 0.00 +0.003 A ATOM 23 O LIG 1 0.801 2.289 -4.180 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 0.675 -0.298 -2.460 0.00 0.00 +0.019 A ATOM 25 C LIG 1 2.198 -1.112 -0.774 0.00 0.00 +0.030 A ENDROOT BRANCH 7 26 ATOM 26 C LIG 1 -1.379 3.981 -0.378 0.00 0.00 -0.027 A ATOM 27 C LIG 1 -2.456 4.693 -0.930 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.885 5.893 -0.360 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.241 6.402 0.765 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.164 5.713 1.318 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.734 4.513 0.749 0.00 0.00 +0.005 A ENDBRANCH 7 26 BRANCH 14 32 ATOM 32 N LIG 1 -1.239 -5.924 1.362 0.00 0.00 -0.323 NA ATOM 33 H LIG 1 -1.784 -6.410 0.650 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 -0.291 -6.296 1.304 0.00 0.00 +0.119 HD ENDBRANCH 14 32 BRANCH 1 35 ATOM 35 N LIG 1 3.776 0.429 0.332 0.00 0.00 -0.208 N BRANCH 35 36 ATOM 36 S LIG 1 5.357 0.572 -0.280 0.00 0.00 +0.043 S ATOM 37 O LIG 1 6.215 1.010 0.802 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 5.327 1.289 -1.537 0.00 0.00 -0.155 OA ATOM 39 C LIG 1 5.776 -1.124 -0.631 0.00 0.00 +0.218 C ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 3.608 -0.024 1.734 0.00 0.00 +0.131 C BRANCH 40 42 ATOM 41 C LIG 1 2.148 1.930 2.460 0.00 0.00 +0.005 C ATOM 42 C LIG 1 3.452 1.174 2.671 0.00 0.00 +0.017 C ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 6