REMARK Name = BDB046660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.991 -2.092 -0.020 0.00 0.00 +0.238 A ATOM 2 C LIG 1 1.536 -1.096 -0.888 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.491 -0.280 -0.460 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -0.072 -0.461 0.812 0.00 0.00 +0.002 A ATOM 5 C LIG 1 0.470 -1.486 1.593 0.00 0.00 +0.123 A ATOM 6 N LIG 1 1.485 -2.301 1.213 0.00 0.00 -0.219 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.171 0.386 1.298 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.325 0.596 0.525 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -3.398 1.414 0.969 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.298 2.032 2.233 0.00 0.00 +0.072 A ATOM 11 N LIG 1 -4.259 2.819 2.742 0.00 0.00 -0.255 NA ATOM 12 C LIG 1 -5.369 3.026 2.009 0.00 0.00 +0.112 A ATOM 13 C LIG 1 -5.576 2.473 0.763 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -2.158 1.822 2.992 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -4.582 1.651 0.219 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -1.106 1.016 2.543 0.00 0.00 +0.010 A BRANCH 15 17 ATOM 17 C LIG 1 -4.808 1.065 -1.107 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -4.307 1.656 -2.260 0.00 0.00 +0.143 A ATOM 19 N LIG 1 -4.497 1.143 -3.495 0.00 0.00 -0.157 NA ATOM 20 N LIG 1 -5.209 -0.006 -3.636 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 -5.715 -0.610 -2.543 0.00 0.00 +0.135 A ATOM 22 C LIG 1 -5.539 -0.111 -1.267 0.00 0.00 +0.031 A ENDBRANCH 15 17 ENDBRANCH 4 7 BRANCH 1 24 ATOM 23 C LIG 1 3.441 -3.870 0.466 0.00 0.00 +0.279 C ATOM 24 O LIG 1 3.030 -2.885 -0.477 0.00 0.00 -0.478 OA ENDBRANCH 1 24 BRANCH 2 25 ATOM 25 N LIG 1 2.159 -0.889 -2.164 0.00 0.00 -0.211 N ATOM 26 H LIG 1 2.684 -1.698 -2.512 0.00 0.00 +0.174 HD BRANCH 25 27 ATOM 27 S LIG 1 3.071 0.524 -2.371 0.00 0.00 +0.075 S ATOM 28 O LIG 1 3.776 0.406 -3.627 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 2.216 1.664 -2.108 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 4.268 0.451 -1.075 0.00 0.00 +0.144 A ATOM 31 C LIG 1 5.239 -0.545 -1.113 0.00 0.00 +0.153 A ATOM 32 F LIG 1 5.246 -1.466 -2.086 0.00 0.00 -0.203 F ATOM 33 C LIG 1 6.201 -0.627 -0.113 0.00 0.00 +0.078 A ATOM 34 C LIG 1 6.182 0.303 0.919 0.00 0.00 +0.126 A ATOM 35 F LIG 1 7.104 0.230 1.888 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.220 1.310 0.966 0.00 0.00 +0.040 A ATOM 37 C LIG 1 4.254 1.390 -0.038 0.00 0.00 +0.034 A ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 6