REMARK Name = BDB040351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.495 -1.304 -0.114 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.460 -2.660 0.291 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.264 -3.279 0.704 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.107 -2.504 0.695 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.290 -2.870 1.077 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.044 -1.646 0.843 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.211 -0.618 0.385 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.453 0.539 0.097 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.145 -1.175 0.293 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.311 -0.552 -0.114 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.445 -1.563 1.077 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.175 -0.395 0.805 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.567 -0.273 1.038 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.216 -1.411 1.552 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.521 -2.587 1.824 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.148 -2.660 1.589 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.370 1.099 0.704 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.425 1.534 1.757 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.825 2.836 1.900 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.683 2.430 1.108 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.867 1.035 -0.750 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.765 1.030 -1.562 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.803 2.098 -1.210 0.00 0.00 +0.169 A ATOM 24 N LIG 1 8.048 1.868 -1.729 0.00 0.00 -0.312 N ATOM 25 C LIG 1 8.566 3.069 -2.086 0.00 0.00 +0.225 A ATOM 26 N LIG 1 7.704 4.012 -1.783 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 6.593 3.402 -1.241 0.00 0.00 -0.132 NA BRANCH 24 28 ATOM 28 C LIG 1 8.697 0.563 -1.954 0.00 0.00 +0.090 C ATOM 29 C LIG 1 10.166 0.328 -1.689 0.00 0.00 +0.027 C ATOM 30 C LIG 1 9.140 -0.324 -0.813 0.00 0.00 +0.027 C ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -2.226 -4.718 1.141 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.434 -5.341 1.098 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.387 -5.467 0.373 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.776 -4.856 2.419 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -4.805 -0.674 -0.564 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 36 C LIG 1 -6.259 1.315 -0.425 0.00 0.00 +0.074 C ATOM 37 N LIG 1 -5.147 0.542 0.197 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -5.544 0.213 1.591 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -7.058 -0.042 1.835 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -7.763 -0.477 0.624 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -9.166 -0.776 0.885 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.612 0.523 -0.455 0.00 0.00 +0.103 C BRANCH 36 44 ATOM 43 C LIG 1 -4.621 2.774 -1.746 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -5.912 1.948 -1.808 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -7.046 2.847 -2.323 0.00 0.00 +0.009 C ENDBRANCH 36 44 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9