REMARK Name = BDB033321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.963 1.685 0.568 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.644 0.442 0.311 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.273 -0.134 -0.124 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.020 -0.003 -1.629 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.759 -1.236 -2.157 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.882 -1.670 -1.316 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.473 -1.902 0.084 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.019 -1.538 0.402 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.298 1.015 0.751 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.773 3.142 1.374 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -1.448 2.698 1.428 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -0.576 3.257 2.299 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -1.081 4.211 3.097 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.352 4.654 3.091 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -3.220 4.107 2.211 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -3.619 2.596 0.415 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.976 2.211 0.488 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.897 3.091 0.329 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -5.136 4.424 -0.029 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.447 4.884 -0.154 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.508 4.007 0.059 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.763 4.457 -0.046 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.290 2.672 0.381 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.031 -0.192 -0.168 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.742 0.788 0.807 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.323 0.531 1.938 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.524 -2.148 0.294 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.954 -1.599 0.309 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.915 -2.583 -0.352 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.187 0.162 -1.609 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.609 -0.043 -2.132 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.141 -0.471 -2.528 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.028 -0.747 -1.425 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.421 -1.419 -1.353 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.392 -0.377 -1.568 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.728 -0.876 -1.645 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.141 -1.540 -0.326 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.150 -2.655 0.016 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.715 -2.128 -0.024 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.509 -2.087 -0.449 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 8.569 -3.033 -0.824 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.532 -1.940 0.883 0.00 0.00 +0.033 S ATOM 43 O LIG 1 8.755 -2.244 2.064 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 10.718 -2.694 0.543 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 10.040 -0.198 0.946 0.00 0.00 +0.148 C ATOM 46 C LIG 1 9.192 0.697 1.812 0.00 0.00 +0.029 C ATOM 47 C LIG 1 10.547 0.249 2.291 0.00 0.00 +0.029 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11