REMARK Name = BDB040873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.915 2.051 -2.927 0.00 0.00 +0.110 C ATOM 2 C LIG 1 -1.499 2.075 -2.399 0.00 0.00 +0.224 C ATOM 3 N LIG 1 -1.040 0.916 -1.802 0.00 0.00 -0.192 N ATOM 4 C LIG 1 -1.805 0.246 -0.839 0.00 0.00 +0.142 A ATOM 5 C LIG 1 -1.757 -1.120 -0.625 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -2.914 -1.400 0.135 0.00 0.00 +0.066 A ATOM 7 N LIG 1 -3.549 -0.276 0.480 0.00 0.00 -0.170 NA ATOM 8 C LIG 1 -3.486 -2.714 0.530 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -0.740 -1.972 -1.313 0.00 0.00 +0.083 C ATOM 10 C LIG 1 0.444 -1.092 -1.790 0.00 0.00 +0.172 C ATOM 11 N LIG 1 -2.756 0.741 0.047 0.00 0.00 -0.217 N ATOM 12 C LIG 1 -0.119 0.148 -2.524 0.00 0.00 +0.249 C ATOM 13 O LIG 1 0.237 0.416 -3.673 0.00 0.00 -0.273 OA ATOM 14 O LIG 1 -0.808 3.091 -2.486 0.00 0.00 -0.275 OA ENDROOT BRANCH 9 15 ATOM 15 C LIG 1 -0.336 -3.119 -0.401 0.00 0.00 -0.037 A ATOM 16 C LIG 1 0.025 -2.942 0.949 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.409 -4.030 1.736 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.444 -5.301 1.180 0.00 0.00 +0.123 A ATOM 19 F LIG 1 0.811 -6.344 1.936 0.00 0.00 -0.205 F ATOM 20 C LIG 1 0.105 -5.505 -0.150 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -0.280 -4.419 -0.939 0.00 0.00 +0.007 A ENDBRANCH 9 15 BRANCH 11 22 ATOM 22 C LIG 1 -2.939 2.046 0.584 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -1.919 3.004 0.552 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -2.133 4.274 1.096 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.353 4.588 1.693 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.361 3.630 1.758 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.155 2.360 1.213 0.00 0.00 +0.028 A ENDBRANCH 11 22 BRANCH 10 28 ATOM 28 N LIG 1 1.322 -0.603 -0.715 0.00 0.00 -0.299 N ATOM 29 H LIG 1 0.917 -0.003 -0.008 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.688 -0.533 -0.900 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.258 -0.979 -1.887 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 3.458 0.162 0.166 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.630 0.840 -0.195 0.00 0.00 +0.016 A ATOM 34 C LIG 1 5.390 1.511 0.772 0.00 0.00 -0.050 A ATOM 35 C LIG 1 6.622 2.270 0.374 0.00 0.00 +0.044 C ATOM 36 C LIG 1 4.956 1.507 2.103 0.00 0.00 +0.003 A ATOM 37 C LIG 1 3.799 0.817 2.470 0.00 0.00 +0.001 A ATOM 38 C LIG 1 3.052 0.139 1.506 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 10 28 TORSDOF 4