REMARK Name = BDB047746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.292 0.974 0.801 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.208 1.121 -0.252 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.731 1.249 -1.560 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.374 1.251 -1.855 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.549 1.128 -0.809 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.908 1.151 -1.190 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.282 1.259 -2.478 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.308 1.361 -3.385 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.004 1.369 -3.132 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.075 0.980 0.520 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.939 0.616 3.142 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.828 0.835 2.056 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.900 1.072 -0.179 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.747 1.805 0.504 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 4.221 0.862 -0.395 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.865 -0.300 -1.502 0.00 0.00 -0.056 S ATOM 17 C LIG 1 6.457 0.124 -1.037 0.00 0.00 +0.026 A ATOM 18 C LIG 1 6.400 1.081 -0.048 0.00 0.00 +0.125 A ATOM 19 N LIG 1 5.133 1.482 0.326 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 7.648 -0.514 -1.661 0.00 0.00 +0.149 C BRANCH 20 21 ATOM 21 N LIG 1 8.023 -1.651 -0.827 0.00 0.00 -0.185 NA ATOM 22 H LIG 1 7.323 -2.376 -0.672 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 S LIG 1 9.571 -2.259 -0.994 0.00 0.00 +0.059 S ATOM 24 O LIG 1 10.004 -2.014 -2.351 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 9.558 -3.585 -0.420 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 C LIG 1 10.488 -1.212 0.102 0.00 0.00 +0.108 A ATOM 27 C LIG 1 11.380 -0.273 -0.417 0.00 0.00 +0.066 A ATOM 28 C LIG 1 12.086 0.534 0.465 0.00 0.00 +0.125 A ATOM 29 F LIG 1 12.941 1.445 -0.018 0.00 0.00 -0.205 F ATOM 30 C LIG 1 11.921 0.415 1.843 0.00 0.00 +0.038 A ATOM 31 C LIG 1 11.034 -0.532 2.356 0.00 0.00 +0.005 A ATOM 32 C LIG 1 10.315 -1.352 1.485 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 -3.533 1.107 0.102 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.540 1.343 -0.883 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -4.958 0.048 -1.581 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -5.583 -0.977 -0.623 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 -6.839 -0.517 -0.013 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -7.126 -1.288 1.212 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -8.597 -1.233 1.651 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -9.258 0.075 1.208 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -9.168 0.207 -0.325 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -7.977 -0.551 -0.930 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 -10.692 0.207 1.727 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 O LIG 1 -11.503 -0.895 1.343 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -11.710 -0.798 0.399 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 14