REMARK Name = BDB040343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.598 -0.944 -0.624 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -2.198 -0.834 -0.463 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.453 0.271 -0.898 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.143 1.316 -1.529 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.528 1.266 -1.689 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.236 0.151 -1.228 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.043 0.329 -0.715 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.740 -0.575 0.014 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.429 -1.546 0.681 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.136 -0.143 -0.131 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.279 -0.725 0.386 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.513 -0.126 0.092 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.549 1.050 -0.697 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.373 1.631 -1.212 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.167 1.006 -0.912 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.774 1.381 -1.305 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.409 2.876 -2.059 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.655 3.397 -2.219 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.924 2.658 -3.312 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.646 3.875 -1.535 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.791 -0.715 0.653 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.954 -0.322 2.052 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.790 0.681 2.131 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.237 -0.776 2.628 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.384 0.187 2.218 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.073 1.046 3.458 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.333 -0.165 4.056 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.479 -2.271 2.562 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.395 -2.269 -0.102 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -5.647 -2.720 -0.941 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -4.709 -3.609 -1.782 0.00 0.00 +0.251 C ATOM 32 F LIG 1 -5.212 -4.804 -2.164 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -4.205 -3.031 -2.897 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -3.757 -3.642 -0.567 0.00 0.00 +0.087 C BRANCH 29 35 ATOM 35 C LIG 1 -4.678 -2.060 1.403 0.00 0.00 +0.088 C BRANCH 35 38 ATOM 36 C LIG 1 -2.742 -3.528 3.337 0.00 0.00 +0.151 C ATOM 37 N LIG 1 -4.087 -3.928 3.013 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -4.968 -3.301 2.170 0.00 0.00 +0.134 A ATOM 39 N LIG 1 -6.086 -3.998 2.141 0.00 0.00 -0.135 NA ATOM 40 N LIG 1 -5.933 -5.090 2.961 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -4.731 -5.030 3.483 0.00 0.00 +0.224 A ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 O LIG 1 -4.314 2.230 -2.257 0.00 0.00 -0.489 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.692 3.315 -2.933 0.00 0.00 +0.173 C ATOM 44 C LIG 1 -4.702 3.954 -3.884 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -4.123 5.332 -4.164 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -3.325 5.704 -2.914 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -3.373 4.481 -2.001 0.00 0.00 +0.044 C ENDBRANCH 42 43 ENDBRANCH 5 42 TORSDOF 10