REMARK Name = BDB031969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.920 3.641 0.653 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.278 2.745 0.578 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.570 3.400 0.244 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.595 4.616 0.061 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.689 2.579 0.150 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.966 3.261 -0.055 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.660 1.180 0.318 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.489 0.619 0.732 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.270 1.419 0.780 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.479 -0.847 1.087 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.657 -1.195 2.137 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.071 -0.485 2.561 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.219 -1.652 0.525 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.522 -2.541 2.592 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.480 -3.468 1.962 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.698 -2.969 3.360 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.829 0.429 0.130 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.747 -0.515 0.536 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.455 0.220 -1.139 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.615 -0.572 -1.190 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -6.085 -1.129 -0.062 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.300 -0.806 -2.380 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.824 -0.236 -3.556 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.825 -0.569 -5.345 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.676 0.557 -3.540 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.997 0.784 -2.336 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.908 0.755 1.086 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 1.646 0.179 0.071 0.00 0.00 +0.131 A ATOM 29 C LIG 1 2.806 -0.478 0.487 0.00 0.00 +0.074 A ATOM 30 C LIG 1 3.627 -1.104 -0.447 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.292 -1.088 -1.798 0.00 0.00 +0.029 A ATOM 32 C LIG 1 2.136 -0.431 -2.220 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.313 0.205 -1.287 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 N LIG 1 4.843 -1.793 -0.019 0.00 0.00 -0.186 NA ATOM 35 S LIG 1 6.070 -0.968 0.372 0.00 0.00 +0.109 S ATOM 36 O LIG 1 6.128 0.045 1.398 0.00 0.00 -0.232 OA ATOM 37 C LIG 1 6.924 -0.399 -1.071 0.00 0.00 +0.150 C BRANCH 35 38 ATOM 38 N LIG 1 6.987 -2.204 1.048 0.00 0.00 -0.245 NA ATOM 39 H LIG 1 6.371 -3.007 0.947 0.00 0.00 +0.134 HD ATOM 40 H LIG 1 6.982 -1.995 2.040 0.00 0.00 +0.134 HD ENDBRANCH 35 38 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 8