REMARK Name = BDB033154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.999 -0.534 1.903 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.709 -0.959 2.466 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.094 -2.137 1.712 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.183 -1.736 0.256 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.673 -1.466 -0.086 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.475 -2.267 -1.251 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.340 -2.946 -0.701 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.768 -0.637 -0.249 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.117 -0.766 0.456 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.401 -2.817 -2.154 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.692 -2.319 -2.297 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.478 -2.902 -3.275 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.077 -3.936 -4.038 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.828 -4.361 -3.809 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.972 -3.857 -2.907 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.149 -1.267 -1.546 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.292 -1.496 -0.810 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.334 -0.565 -0.877 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.488 -0.726 -0.106 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.572 -1.811 0.756 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.667 -1.970 1.509 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.536 -2.736 0.855 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.388 -2.578 0.074 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.271 0.555 -1.831 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.114 1.851 -1.326 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -6.136 2.975 -2.294 0.00 0.00 +0.099 C ATOM 27 C LIG 1 -7.484 3.090 -3.016 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -5.837 4.337 -1.623 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -4.680 4.380 -0.782 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -4.214 3.099 -0.363 0.00 0.00 +0.182 C ATOM 31 C LIG 1 -5.347 2.095 -0.083 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -6.256 2.541 1.063 0.00 0.00 +0.030 C ATOM 33 O LIG 1 -6.404 0.275 -3.018 0.00 0.00 -0.270 OA ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.136 -1.082 2.670 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 7.151 0.452 2.142 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.949 1.253 2.668 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.693 0.747 2.202 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.557 -0.683 2.186 0.00 0.00 +0.132 C ATOM 39 C LIG 1 5.621 -1.383 3.035 0.00 0.00 +0.034 C ATOM 40 C LIG 1 7.024 -1.024 2.544 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.184 0.589 0.666 0.00 0.00 -0.189 NA ATOM 42 H LIG 1 6.317 0.348 0.178 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.562 0.164 -0.182 0.00 0.00 +0.032 S ATOM 44 O LIG 1 9.504 -0.437 0.737 0.00 0.00 -0.158 OA ATOM 45 O LIG 1 8.089 -0.553 -1.345 0.00 0.00 -0.158 OA BRANCH 43 47 ATOM 46 C LIG 1 9.630 2.626 0.460 0.00 0.00 +0.033 C ATOM 47 C LIG 1 9.211 1.759 -0.722 0.00 0.00 +0.142 C ATOM 48 C LIG 1 8.222 2.495 -1.620 0.00 0.00 +0.033 C ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9