REMARK Name = BDB059516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.914 2.973 2.943 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.846 2.310 1.906 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.249 2.415 1.070 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.171 2.088 0.113 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.870 1.371 1.459 0.00 0.00 +0.074 A ATOM 6 S LIG 1 -3.392 1.358 2.258 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -3.965 0.089 1.290 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -5.330 -0.494 1.443 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -5.341 -1.897 0.820 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -4.711 -1.915 -0.517 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -3.311 -1.477 -0.589 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -5.103 -2.809 -1.515 0.00 0.00 +0.247 C ATOM 13 O LIG 1 -4.341 -3.230 -2.382 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -3.046 -0.342 0.357 0.00 0.00 -0.019 A ATOM 15 C LIG 1 -1.832 0.412 0.456 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 -6.508 -3.271 -1.551 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.767 -4.646 -1.617 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -8.087 -5.098 -1.663 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -9.129 -4.174 -1.666 0.00 0.00 +0.123 A ATOM 20 F LIG 1 -10.394 -4.614 -1.712 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -8.878 -2.804 -1.628 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -7.561 -2.345 -1.578 0.00 0.00 +0.016 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 1.285 3.409 1.295 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 2.587 3.040 0.573 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.302 2.748 -0.807 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 3.071 2.217 -1.106 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 3.280 1.813 1.211 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 4.438 1.362 0.401 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 5.584 2.289 0.544 0.00 0.00 +0.120 C ATOM 30 C LIG 1 6.855 1.791 -0.112 0.00 0.00 -0.030 A ATOM 31 C LIG 1 7.037 0.426 -0.395 0.00 0.00 -0.042 A ATOM 32 C LIG 1 8.230 -0.011 -0.985 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.248 0.898 -1.272 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.082 2.248 -0.973 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.925 -0.553 -0.123 0.00 0.00 +0.051 C ATOM 36 C LIG 1 7.894 2.693 -0.391 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.858 0.012 0.825 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7