REMARK Name = BDB003447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.030 0.316 -0.612 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.208 -0.145 -0.014 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.403 -1.414 -0.537 0.00 0.00 +0.090 A ATOM 4 C LIG 1 2.523 -2.172 -0.167 0.00 0.00 +0.038 A ATOM 5 C LIG 1 3.440 -1.631 0.743 0.00 0.00 -0.011 A ATOM 6 C LIG 1 3.234 -0.348 1.260 0.00 0.00 +0.011 A ATOM 7 N LIG 1 0.395 -1.738 -1.388 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 2.120 0.420 0.893 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.469 -0.732 -1.382 0.00 0.00 +0.132 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.604 -2.399 1.131 0.00 0.00 +0.047 A ATOM 11 C LIG 1 4.918 -2.760 2.423 0.00 0.00 +0.142 A ATOM 12 C LIG 1 4.293 -2.551 3.744 0.00 0.00 +0.090 C ATOM 13 O LIG 1 6.072 -3.481 2.417 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 6.529 -3.617 1.121 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 5.644 -2.971 0.351 0.00 0.00 +0.088 A ATOM 16 C LIG 1 5.835 -2.921 -1.117 0.00 0.00 +0.070 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 -1.776 -0.886 -2.152 0.00 0.00 +0.154 C ATOM 18 N LIG 1 -2.998 -0.797 -1.328 0.00 0.00 -0.227 N ATOM 19 C LIG 1 -4.204 -0.428 -1.968 0.00 0.00 +0.408 C ATOM 20 O LIG 1 -5.328 -0.659 -1.533 0.00 0.00 -0.226 OA ATOM 21 O LIG 1 -4.100 0.216 -3.166 0.00 0.00 -0.450 OA ATOM 22 C LIG 1 -2.892 0.903 -3.461 0.00 0.00 +0.236 C ATOM 23 C LIG 1 -1.762 -0.080 -3.446 0.00 0.00 +0.072 C BRANCH 18 24 ATOM 24 C LIG 1 -3.081 -1.458 -0.082 0.00 0.00 +0.039 C ATOM 25 C LIG 1 -3.989 -0.918 0.927 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -4.242 -1.540 2.088 0.00 0.00 +0.014 C ATOM 27 C LIG 1 -3.602 -2.841 2.461 0.00 0.00 +0.227 C ATOM 28 F LIG 1 -3.196 -2.783 3.765 0.00 0.00 -0.238 F ATOM 29 C LIG 1 -2.392 -3.212 1.587 0.00 0.00 +0.228 C ATOM 30 F LIG 1 -2.397 -4.567 1.399 0.00 0.00 -0.238 F ATOM 31 C LIG 1 -2.334 -2.529 0.249 0.00 0.00 +0.036 C ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 35 ATOM 32 C LIG 1 -1.069 4.439 -0.237 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -2.240 3.457 -0.187 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -1.807 1.997 0.017 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -0.383 1.714 -0.471 0.00 0.00 +0.089 C ATOM 36 C LIG 1 0.006 2.580 -1.675 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -0.107 4.085 -1.383 0.00 0.00 +0.033 C BRANCH 32 39 ATOM 38 C LIG 1 0.257 5.573 1.385 0.00 0.00 +0.194 C ATOM 39 O LIG 1 -0.393 4.360 1.022 0.00 0.00 -0.380 OA ENDBRANCH 32 39 ENDBRANCH 1 35 TORSDOF 5