REMARK Name = BDB005303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.116 -0.220 -1.067 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.299 -0.300 0.071 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.977 -0.231 -0.393 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.379 -0.245 0.097 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.075 -0.313 -1.230 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.212 -0.103 -2.331 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.492 0.035 -3.511 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.893 -0.127 -1.749 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.389 -0.076 -2.172 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.485 -0.288 -1.333 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.289 -1.284 -0.743 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.730 -2.542 -0.136 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.688 -1.145 -0.786 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.280 -0.070 -1.448 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.479 0.871 -2.085 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.208 2.188 -2.917 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.091 0.762 -2.038 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.765 1.018 0.875 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.437 0.977 2.121 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.864 -0.297 2.795 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.789 2.185 2.759 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.473 3.417 2.193 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.908 4.870 3.003 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.813 3.474 0.976 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.468 2.289 0.324 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.302 -1.399 -0.669 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.581 -0.264 -1.075 0.00 0.00 +0.059 A ATOM 28 C LIG 1 3.288 0.844 -1.564 0.00 0.00 +0.016 A ATOM 29 C LIG 1 4.686 0.841 -1.591 0.00 0.00 +0.014 A ATOM 30 C LIG 1 5.388 -0.271 -1.113 0.00 0.00 +0.040 A ATOM 31 C LIG 1 4.698 -1.401 -0.666 0.00 0.00 +0.059 A BRANCH 30 32 ATOM 32 C LIG 1 6.868 -0.311 -1.153 0.00 0.00 +0.246 C ATOM 33 N LIG 1 7.593 0.755 -0.624 0.00 0.00 -0.304 N ATOM 34 C LIG 1 7.074 1.708 0.347 0.00 0.00 +0.132 C ATOM 35 C LIG 1 9.031 0.771 -0.827 0.00 0.00 +0.132 C ATOM 36 O LIG 1 7.391 -1.294 -1.675 0.00 0.00 -0.270 OA ENDBRANCH 30 32 BRANCH 26 38 ATOM 37 C LIG 1 2.451 -3.434 -1.293 0.00 0.00 +0.277 C ATOM 38 O LIG 1 2.654 -2.520 -0.211 0.00 0.00 -0.494 OA ENDBRANCH 26 38 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.759 -0.414 1.452 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.193 -1.646 2.155 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.519 0.861 2.258 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6