REMARK Name = BDB033366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.456 -1.997 -0.682 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -2.793 -2.036 -1.069 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -3.100 -2.798 -2.179 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -2.201 -3.537 -2.850 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -0.950 -3.475 -2.377 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -0.535 -2.747 -1.330 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.556 1.518 0.657 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.717 2.183 1.657 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.443 1.375 1.942 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.007 0.582 0.708 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.357 -0.921 0.715 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.016 -1.212 0.404 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.469 0.101 0.766 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.367 1.318 -0.580 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.891 1.486 -0.659 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.887 2.147 0.580 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.612 0.252 0.140 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.130 1.641 0.600 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.153 2.143 -0.316 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.918 1.401 -0.302 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.108 -0.067 0.119 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.444 -0.600 -0.383 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.583 0.402 -0.972 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.288 1.048 -1.712 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.206 0.589 -0.600 0.00 0.00 +0.029 S ATOM 26 O LIG 1 10.301 1.136 0.735 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.799 1.259 -1.735 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.570 -1.831 -1.881 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.782 -1.105 -0.569 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.794 -1.334 -0.460 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.319 -1.830 0.717 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.082 -0.938 1.489 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.649 -1.334 2.704 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.484 -2.646 3.122 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.034 -3.043 4.276 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.759 -3.557 2.361 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -4.173 -3.151 1.158 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.227 0.472 1.091 0.00 0.00 +0.250 C ATOM 39 N LIG 1 -6.207 0.825 0.153 0.00 0.00 -0.295 N ATOM 40 O LIG 1 -4.472 1.274 1.635 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.217 2.234 -0.298 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -7.613 2.803 -0.554 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -5.321 2.405 -1.528 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -7.072 -0.152 -0.531 0.00 0.00 +0.114 C BRANCH 44 45 ATOM 45 C LIG 1 -8.352 -0.440 0.245 0.00 0.00 +0.091 C BRANCH 45 46 ATOM 46 C LIG 1 -9.149 -1.533 -0.431 0.00 0.00 +0.343 C ATOM 47 F LIG 1 -10.305 -1.734 0.248 0.00 0.00 -0.209 F ATOM 48 F LIG 1 -9.494 -1.142 -1.682 0.00 0.00 -0.209 F ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 13